Optimization of Pentadentate Bispidines as Bifunctional Chelators for 64Cu Positron Emission Tomography (PET)
Peter Comba; Sebastian Hunoldt; Michael Morgen; Jens Pietzsch; Holger Stephan; Hubert Wadepohl; Inorganic Chemistry 52 (2013) 8131–8143; doi:10.1021/ic4008685

data_4335485
_publ_section_title
;
 Optimization of Pentadentate Bispidines as Bifunctional Chelators for
 64Cu Positron Emission Tomography (PET)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8131
_journal_page_last               8143
_journal_paper_doi               10.1021/ic4008685
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C26 H32 Cl Cu N5 O10'
_chemical_formula_weight         673.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                co_mimo73
_audit_creation_date
;
'Mon Jan 28 16:29:03 2013'
;
_audit_creation_method           SHELXL-2012
_audit_update_record             'Mon Jan 28 17:31:50 CET 2013'
_cell_angle_alpha                90
_cell_angle_beta                 101.5389(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.11061(9)
_cell_length_b                   20.0135(3)
_cell_length_c                   17.97434(19)
_cell_measurement_reflns_used    28139
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      71.7220
_cell_measurement_theta_min      4.3800
_cell_volume                     2858.66(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_publication_material
'encif (Wadepohl, 2012); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      110(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega  -67.00   12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 79

  2 omega  -18.00    7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000    0.0000 25

  3 omega  -67.00  -21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000    0.0000 46

  4 omega   50.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0000   76.0000  -16.8575 34

  5 omega   -7.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.0000   76.0000  -16.8575 45

  6 omega   -1.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000   79.0000  131.9053 25

  7 omega  -39.00  -12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -30.0000 27

  8 omega  -51.00  -22.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000   30.0000 29

  9 omega  -43.00  -16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -120.0000 27

 10 omega  -42.00  -16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   60.0000 26

 11 omega  -64.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   64.0000  -90.0000 89

 12 omega  -38.00  -12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -90.0000 26

 13 omega  -50.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000 -180.0000 80

 14 omega -112.00  -64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -120.0000 48

 15 omega   18.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000 -123.8780 27

 16 omega   15.00   40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000   92.8447 25

 17 omega   14.00   39.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  147.7597 25

 18 omega   15.00   40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000   41.9032 25

 19 omega   16.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000 -167.5640 29

 20 omega   90.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000 -123.8780 26

 21 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -121.1324 25

 22 omega   18.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   23.7141 25

 23 omega   18.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   80.7457 25

 24 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000   -9.6835 25

 25 omega   20.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000  -51.5339 27

 26 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -71.8092 25

 27 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -42.4009 25

 28 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000 -161.2714 25

 29 omega   23.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -99.3509 25

 30 omega   82.00  117.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  100.8385 35

 31 omega   23.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -129.2494 25

 32 omega   23.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -59.6618 25

 33 omega   23.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  -21.5164 25

 34 omega   25.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  159.0218 27

 35 omega   27.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  100.8385 27

 36 omega   25.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   71.4826 25

 37 omega   26.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000  126.6973 27

 38 omega   60.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.1171  -77.0000 -180.0000 25

 39 omega   29.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  112.3823 25

 40 omega   90.00  119.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -36.3803 29

 41 omega   30.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -36.3803 27

 42 omega   31.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000   97.0177 25

 43 omega   34.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   71.0000 -118.0451 27

 44 omega   29.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  161.2134 26

 45 omega   29.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -153.6797 27

 46 omega   30.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   -4.7083 27

 47 omega   39.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   66.0000  -88.1783 29

 48 omega   34.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000   15.8709 31

 49 omega   34.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000  163.7389 58

 50 omega   39.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   64.0000   78.9245 27

 51 omega   38.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   67.0000  -59.7935 27

 52 omega   38.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000   26.6313 25

 53 omega   -2.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -80.0000  -69.8127 100

 54 omega   42.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   68.0000  -12.5883 26

 55 omega   42.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   71.0000   -2.2489 27

 56 omega   39.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000 -153.0490 26

 57 omega   44.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000   19.4539 28

 58 omega   48.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   66.0000   18.0063 31

 59 omega   49.00   76.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   54.0000   92.8688 27

 60 omega   43.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   72.0000  -48.1719 26

 61 omega   47.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   66.0000 -109.5007 26

 62 omega   41.00  131.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   76.0000  159.8456 90

 63 omega   51.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   47.0000  -55.9005 44

 64 omega   46.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   74.0000 -145.5582 26

 65 omega    4.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000  130.3045 85

 66 omega   50.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   41.0000  -67.0784 49

 67 omega   59.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   46.0000   70.5173 25

 68 omega   62.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   49.0000    4.7648 38

 69 omega  108.00  135.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   49.0000    4.7648 27

 70 omega   53.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   69.0000   92.4693 52

 71 omega   58.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   56.0000  124.7263 27

 72 omega   50.00   76.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000  -52.1451 26

 73 omega   59.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   64.0000 -177.6472 38

 74 omega   54.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   75.0000    9.9923 50

 75 omega   61.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   57.0000  -34.1782 26

 76 omega   62.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   45.0000  133.6785 38

 77 omega  107.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   76.0000 -152.2386 45

 78 omega   53.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   76.0000 -152.2386 31

 79 omega   63.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   48.0000   77.1951 26

 80 omega   63.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   64.0000  132.5513 51

 81 omega   59.00   85.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   73.0000   59.8046 26

 82 omega   63.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   71.0000  -43.3497 26

 83 omega   62.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   73.0000   63.2780 27

 84 omega   23.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000  -80.0000   11.4769 97

 85 omega   68.00   96.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   48.0000    8.9353 28

 86 omega   67.00  157.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   65.0000  133.2369 90

 87 omega   66.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   67.0000 -116.0313 27

 88 omega   65.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   76.0000   99.5251 26

 89 omega   74.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   46.0000    0.3860 27

 90 omega   70.00   96.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   67.0000   -4.3140 26

 91 omega   65.00  117.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   76.0000   10.6704 52

 92 omega   59.00   86.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000  -80.0000   23.7932 27

 93 omega   74.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   67.0000  -49.8018 27

 94 omega   79.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   67.0000   38.5338 35

 95 omega   89.00  119.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  120.0000 30

 96 omega   89.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000 -120.0000 25

 97 omega   88.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  -60.0000 88

 98 omega   86.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -120.0000 30

 99 omega   89.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000 -150.0000 25

100 omega  137.00  170.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 33

101 omega   81.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -180.0000 27

102 omega   89.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  -90.0000 25

103 omega   88.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000   90.0000 90

104 omega  120.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   30.0000 57

105 omega   84.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   30.0000 27

106 omega   80.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -30.0000 98

107 omega   80.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  120.0000 26

108 omega   81.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -60.0000 27

109 omega   82.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000    0.0000 96

110 omega   39.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   63.0350 63

111 omega  128.00  166.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 38

112 omega   80.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -120.0000 26

113 omega   80.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  150.0000 98

114 omega  110.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   60.0000 67

115 omega   82.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000   60.0000 27

116 omega   88.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  120.0000 27

117 omega  148.00  175.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 27

118 omega   81.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000  -90.0000 25

119 omega   39.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  114.7781 72

120 omega  146.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 31

121 omega   80.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   77.0000 -150.0000 26

122 omega   88.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000 -180.0000 26

123 omega   99.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   50.0000  -90.0000 77

124 omega   63.00  141.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000 -114.8730 78

125 omega   82.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   75.0000  135.4327 33

126 omega   71.00  123.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  167.0917 52

127 omega   41.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000  167.0917 25

128 omega   55.00   90.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -78.0000  -71.4489 35

129 omega   84.00  134.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -79.0000 -139.3833 50

130 omega   67.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -79.0000  -38.7272 27

131 omega   66.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342  -80.0000   -0.8730 36

132 omega   85.00  126.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000   60.0000 41

133 omega   86.00  125.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -60.0000 39

134 omega   86.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000  -90.0000 27

135 omega   86.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   38.0000 -150.0000 91

136 omega  120.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2342   64.0000  120.0000 57

137 omega  -72.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000 -150.0000 96

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      0.0567213000
_diffrn_orient_matrix_UB_12      0.0329755000
_diffrn_orient_matrix_UB_13      0.0784102000
_diffrn_orient_matrix_UB_21      -0.1796574000
_diffrn_orient_matrix_UB_22      0.0267413000
_diffrn_orient_matrix_UB_23      -0.0040135000
_diffrn_orient_matrix_UB_31      -0.0457374000
_diffrn_orient_matrix_UB_32      -0.0642099000
_diffrn_orient_matrix_UB_33      0.0385904000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65768
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.300
_diffrn_reflns_theta_min         4.418
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    2.515
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       needle
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.3378
_exptl_crystal_size_mid          0.0383
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+8.2111P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5028
_reflns_number_total             5577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic4008685_si_002_5.cif
_cod_data_source_block           co_mimo73
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4335485
_audit_block_refno               1687
_audit_block_usercomment         'Mimo_451c needle blue'
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.787
_shelxl_version_number           2012-9
_shelx_res_checksum              81713
_cell_oxdiff_length_a            8.11132(13)
_cell_oxdiff_length_b            20.0134(3)
_cell_oxdiff_length_c            17.9753(3)
_cell_oxdiff_angle_alpha         90.0012(14)
_cell_oxdiff_angle_beta          101.5764(14)
_cell_oxdiff_angle_gamma         90.0108(13)
_cell_oxdiff_volume              2858.66(8)
_cell_oxdiff_measurement_reflns_used 28139
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1