Electronic structure of two isostructural `paddle-wheel' complexes: a comparative study
Herich, Peter; Bučinský, Lukáš; Breza, Martin; Gall, Marián; Fronc, Marek; Petřiček, Václav; Kožíšek, Jozef; Acta Crystallographica Section B 74 (2018) –; doi:10.1107/S2052520618013707

data_2108330
_publ_section_title
;
 Electronic structure of two isostructural `paddle-wheel' complexes: a
 comparative study
;
_journal_coeditor_code           PX5002SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520618013707
_journal_volume                  74
_journal_year                    2018
_chemical_compound_source        'from Peter Herich'
_chemical_formula_moiety         'C8 H16 Cu2 O10'
_chemical_formula_sum            'C8 H16 Cu2 O10'
_chemical_formula_weight         399.31
_chemical_name_systematic
;
 tetrakis(mu2-acetato)-diaqua-di-copper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.3086(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.08438(10)
_cell_length_b                   8.50319(10)
_cell_length_c                   14.05022(10)
_cell_measurement_reflns_used    237626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.7220
_cell_measurement_theta_min      2.9820
_cell_volume                     1363.12(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.41 (release 02-02-2016 CrysAlis171 .NET)
(compiled Feb  2 2016)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.41 (release 02-02-2016 CrysAlis171 .NET)
(compiled Feb  2 2016)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.41 (release 02-02-2016 CrysAlis171 .NET)
(compiled Feb  2 2016)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.8879
_diffrn_measured_fraction_theta_max 0.9936
_diffrn_measurement_details
;
  1 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000   60.0000 62

  2 omega  -50.00    7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   45.0000   30.0000 57

  3 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000  270.0000 62

  4 omega  -45.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -77.0000  150.0000 62

  5 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000  150.0000 62

  6 omega  -17.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000  120.0000 62

  7 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000  180.0000 56

  8 omega    3.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   77.0000   90.0000 62

  9 omega   41.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000   30.0000 62

 10 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000  270.0000 56

 11 omega  -97.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   30.0000 57

 12 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   60.0000 56

 13 omega  -97.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   60.0000 57

 14 omega   -7.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -45.0000  150.0000 57

 15 omega  -45.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -77.0000  300.0000 62

 16 omega    3.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   45.0000   30.0000 57

 17 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000    0.0000 56

 18 omega  -17.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000  330.0000 62

 19 omega -116.00  -55.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -74.0000  284.0000 61

 20 omega -117.00  -61.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  115.0000  221.0000 56

 21 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  210.0000 62

 22 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  120.0000 62

 23 omega -115.00  -59.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000  270.0000 56

 24 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  180.0000 62

 25 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  240.0000 62

 26 omega -115.00  -58.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -52.0000  223.0000 57

 27 omega -115.00  -55.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -73.0000  117.0000 60

 28 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  270.0000 62

 29 omega -116.00  -55.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -74.0000   91.0000 61

 30 omega -116.00  -59.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -39.0000  341.0000 57

 31 omega -115.00  -59.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000   30.0000 56

 32 omega -114.00  -55.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -67.0000  323.0000 59

 33 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  330.0000 62

 34 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000    0.0000 62

 35 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000   90.0000 62

 36 omega -113.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -65.0000  345.0000 59

 37 omega -115.00  -58.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -51.0000  157.0000 57

 38 omega -115.00  -58.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -51.0000  272.0000 57

 39 omega -126.00  -64.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000   77.0000   90.0000 62

 40 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000   30.0000 62

 41 omega -115.00  -59.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000  120.0000 56

 42 omega -115.00  -59.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000    0.0000 56

 43 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  150.0000 62

 44 omega -115.00  -59.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000  180.0000 56

 45 omega -114.00  -58.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  106.0000   95.0000 56

 46 omega -114.00  -55.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -67.0000   93.0000 59

 47 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  300.0000 62

 48 omega -114.00  -55.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -63.0000  285.0000 59

 49 omega -114.00  -55.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -67.0000  121.0000 59

 50 omega -116.00  -54.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000   60.0000 62

 51 omega -115.00  -59.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000  330.0000 56

 52 omega   70.00  132.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -77.0000  210.0000 62

 53 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  240.0000 61

 54 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  120.0000 61

 55 omega   70.00  132.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -77.0000  300.0000 62

 56 omega   12.00   74.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -77.0000  180.0000 62

 57 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000   60.0000 61

 58 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000   30.0000 61

 59 omega   69.00  135.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -86.0000  133.0000 66

 60 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  330.0000 61

 61 omega   12.00   74.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -77.0000   90.0000 62

 62 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  150.0000 61

 63 omega  117.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  330.0000 61

 64 omega   70.00  132.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -77.0000  240.0000 62

 65 omega   12.00   74.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -77.0000  120.0000 62

 66 omega  117.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000   90.0000 61

 67 omega  119.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   -6.0000  337.0000 59

 68 omega   70.00  132.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -77.0000   60.0000 62

 69 omega   11.00   69.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   12.0000  183.0000 58

 70 omega  118.00  175.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   45.0000  240.0000 57

 71 omega   65.00  122.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   45.0000  210.0000 57

 72 omega   65.00  122.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   45.0000  120.0000 57

 73 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  300.0000 61

 74 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000   90.0000 61

 75 omega  117.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  270.0000 61

 76 omega   71.00  127.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -45.0000  270.0000 56

 77 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  270.0000 61

 78 omega   71.00  127.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -45.0000   90.0000 56

 79 omega   65.00  175.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   45.0000  180.0000 110

 80 omega   65.00  175.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   45.0000   90.0000 110

 81 omega   60.00  122.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500    2.0000  229.0000 62

 82 omega   71.00  127.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -45.0000    0.0000 56

 83 omega   65.00  122.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   45.0000   30.0000 57

 84 omega   18.00  127.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -45.0000  330.0000 109

 85 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  210.0000 61

 86 omega   65.00  122.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   45.0000   60.0000 57

 87 omega   12.00   74.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -77.0000  210.0000 62

 88 omega   65.00  122.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   45.0000  150.0000 57

 89 omega   62.00  123.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   -6.0000  337.0000 61

 90 omega  118.00  175.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   45.0000  300.0000 57

 91 omega   11.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -17.0000  356.0000 80

 92 omega   12.00   74.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -77.0000   30.0000 62

 93 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000    0.0000 61

 94 omega   12.00  132.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -77.0000    0.0000 120

 95 omega  117.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  120.0000 61

 96 omega   64.00  123.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -16.0000  121.0000 59

 97 omega  118.00  175.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   45.0000   60.0000 57

 98 omega   60.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  180.0000 61

 99 omega  117.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000    0.0000 61

100 omega  117.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500   77.0000  180.0000 61

101 omega   71.00  127.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       96.2500  -45.0000  180.0000 56

102 omega   -8.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000  -59.0000   35.0000 92

103 omega   34.00  122.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   57.0000   45.0000 88

104 omega -120.00  -50.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000  -59.0000   30.0000 70

105 omega  -83.00   10.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000   57.0000   40.0000 93

106 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000   60.0000 62

107 omega  -50.00    7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   45.0000   30.0000 57

108 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000  270.0000 62

109 omega  -45.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -77.0000  150.0000 62

110 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000  150.0000 62

111 omega  -17.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000  120.0000 62

112 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000  180.0000 56

113 omega    3.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   77.0000   90.0000 62

114 omega   41.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000   30.0000 62

115 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000  270.0000 56

116 omega  -97.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   30.0000 57

117 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   60.0000 56

118 omega  -97.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   60.0000 57

119 omega   -7.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -45.0000  150.0000 57

120 omega  -45.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -77.0000  300.0000 62

121 omega    3.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   45.0000   30.0000 57

122 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000    0.0000 56

123 omega  -17.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000  330.0000 62

124 omega   -8.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000  -59.0000  135.0000 92

125 omega   34.00  122.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   57.0000  145.0000 88

126 omega -120.00  -50.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000  -59.0000  130.0000 70

127 omega  -83.00   10.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000   57.0000  140.0000 93

128 omega   -8.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000  -59.0000  235.0000 92

129 omega   34.00  122.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   57.0000  245.0000 88

130 omega -120.00  -50.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000  -59.0000  230.0000 70

131 omega  -83.00   10.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000   57.0000  240.0000 93

132 omega   -8.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000  -59.0000  335.0000 92

133 omega   34.00  122.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   57.0000  345.0000 88

134 omega -120.00  -50.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000  -59.0000  330.0000 70

135 omega  -83.00   10.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000   57.0000  340.0000 93

136 omega   -8.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000  -59.0000  247.0000 92

137 omega   34.00  122.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   57.0000  257.0000 88

138 omega -120.00  -50.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000  -59.0000  242.0000 70

139 omega  -83.00   10.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000   57.0000  252.0000 93

140 omega   -8.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000  -59.0000  347.0000 92

141 omega   34.00  122.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   57.0000  357.0000 88

142 omega -120.00  -50.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000  -59.0000  342.0000 70

143 omega  -83.00   10.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000   57.0000  352.0000 93

144 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000   60.0000 62

145 omega  -50.00    7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   45.0000   30.0000 57

146 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000  270.0000 62

147 omega  -45.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -77.0000  150.0000 62

148 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000  150.0000 62

149 omega  -17.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000  120.0000 62

150 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000  180.0000 56

151 omega    3.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   77.0000   90.0000 62

152 omega   41.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000   30.0000 62

153 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000  270.0000 56

154 omega  -97.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   30.0000 57

155 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   60.0000 56

156 omega  -97.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   60.0000 57

157 omega   -7.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -45.0000  150.0000 57

158 omega  -45.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -77.0000  300.0000 62

159 omega    3.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   45.0000   30.0000 57

160 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000    0.0000 56

161 omega  -17.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000  330.0000 62

162 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000   60.0000 62

163 omega  -50.00    7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   45.0000   30.0000 57

164 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000  270.0000 62

165 omega  -45.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -77.0000  150.0000 62

166 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000  150.0000 62

167 omega  -17.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000  120.0000 62

168 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000  180.0000 56

169 omega    3.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   77.0000   90.0000 62

170 omega   41.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000   30.0000 62

171 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000  270.0000 56

172 omega  -97.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   30.0000 57

173 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   60.0000 56

174 omega  -97.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   60.0000 57

175 omega   -7.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -45.0000  150.0000 57

176 omega  -45.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -77.0000  300.0000 62

177 omega    3.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   45.0000   30.0000 57

178 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000    0.0000 56

179 omega  -17.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000  330.0000 62

180 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000   60.0000 62

181 omega  -50.00    7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   45.0000   30.0000 57

182 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000  270.0000 62

183 omega  -45.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -77.0000  150.0000 62

184 omega   -7.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -77.0000  150.0000 62

185 omega  -17.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000  120.0000 62

186 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000  180.0000 56

187 omega    3.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   77.0000   90.0000 54

188 omega   41.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000   30.0000 62

189 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000  270.0000 56

190 omega  -97.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   30.0000 57

191 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   60.0000 56

192 omega  -97.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000   60.0000 57

193 omega   -7.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945  -45.0000  150.0000 57

194 omega  -45.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -77.0000  300.0000 62

195 omega    3.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   45.0000   30.0000 57

196 omega  -44.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945  -45.0000    0.0000 56

197 omega  -17.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6945   77.0000  330.0000 62

198 omega    3.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6945   77.0000   90.0000 62

;
_diffrn_measurement_device_type  'Gemini, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0097123000
_diffrn_orient_matrix_UB_12      -0.0819325000
_diffrn_orient_matrix_UB_13      0.0096872000
_diffrn_orient_matrix_UB_21      0.0584054000
_diffrn_orient_matrix_UB_22      0.0096198000
_diffrn_orient_matrix_UB_23      0.0103496000
_diffrn_orient_matrix_UB_31      0.0189320000
_diffrn_orient_matrix_UB_32      0.0123694000
_diffrn_orient_matrix_UB_33      0.0561330000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            404013
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         66.9434
_diffrn_reflns_theta_min         3.3257
_exptl_absorpt_coefficient_mu    3.165
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.41 (release 02-02-2016 CrysAlis171 .NET)
(compiled Feb  2 2016)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_description       prism
_exptl_crystal_F_000             808.000
_exptl_crystal_size_max          0.4296
_exptl_crystal_size_mid          0.1736
_exptl_crystal_size_min          0.1280
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef
;ext coef(1) =     0.71532E+00    0.13796E-01
 ext coef(2) =     0.11446E+01    0.23982E-01
 ext coef(3) =     0.31709E+00    0.49494E-02
 ext coef(4) =    -0.92301E-02    0.11738E-01
 ext coef(5) =    -0.40566E+00    0.76143E-02
 ext coef(6) =     0.57603E-02    0.86848E-02
;
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 2 anisotropic'
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         339265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.02 P)^2^ + 0.09 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                11774
_reflns_number_total             12312
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            px5002sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1363.11(2)
_cod_database_code               2108330
_reflns_odcompleteness_completeness 88.79
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C4 H8 O5 Cu'