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_2108331
_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 Cr2 O10'
_chemical_formula_sum            'C8 H16 Cr2 O10'
_chemical_formula_weight         376.20
_chemical_name_systematic
;
 tetrakis(mu2-acetato)-diaqua-di-chromium(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                 119.1207(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.10149(13)
_cell_length_b                   8.56324(11)
_cell_length_c                   14.14837(15)
_cell_measurement_reflns_used    150754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.2403
_cell_measurement_theta_min      3.2964
_cell_volume                     1386.68(3)
_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 0.5892
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_details
;
  1 omega  -92.00   -8.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9450  -37.0000    0.0000 84

  2 omega  -35.00   56.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9450   37.0000  -90.0000 91

  3 omega  -92.00    8.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9450  -57.0000  -90.0000 100

  4 omega  -74.00  -27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9450  123.0000 -101.0000 47

  5 omega  -95.00   14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9450  -77.0000  150.0000 109

  6 omega  -25.00   60.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0231  -99.0000 -180.0000 85

  7 omega   35.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0231  179.0000   60.0000 53

  8 omega  -57.00   52.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0231  -77.0000   60.0000 109

  9 omega -108.00  -56.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.6881  156.0000  -13.0000 52

 10 omega    1.00   26.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.6881 -131.0000    5.0000 25

 11 omega  -10.00   70.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       30.9225  -19.0000 -180.0000 80

 12 omega    0.00  105.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       30.9225   77.0000  120.0000 105

 13 omega  -44.00   50.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       30.9225  -37.0000   60.0000 94

 14 omega    3.00  102.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       30.9225   57.0000   30.0000 99

 15 omega    6.00  103.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       30.9225   77.0000 -150.0000 97

 16 omega  -40.00   34.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       30.9225  -37.0000  -30.0000 74

 17 omega   12.00   72.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       30.9225  -99.0000  -60.0000 60

 18 omega   36.00  119.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       30.9225  179.0000  -90.0000 83

 19 omega    7.00   97.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       30.9225   37.0000    0.0000 90

 20 omega -121.00  -35.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -48.9669  -57.0000  120.0000 86

 21 omega -111.00  -19.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -48.9669  -67.0000 -179.0000 92

 22 omega  -40.00  -14.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -48.9669  -86.0000   56.0000 26

 23 omega  -44.00  -19.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -48.9669  -65.0000   69.0000 25

 24 omega  -38.00  -13.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -48.9669  -88.0000  149.0000 25

 25 omega -125.00  -16.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -48.9669  -77.0000    0.0000 109

 26 omega -122.00  -19.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -48.9669  -64.0000  -90.0000 103

 27 omega  -42.00  -15.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -48.9669  -82.0000 -137.0000 27

 28 omega -122.00  -52.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -48.9669  -65.0000   69.0000 70

 29 omega  -39.00  -13.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -48.9669  -88.0000  -44.0000 26

 30 omega  -23.00    4.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       49.1231  -99.0000   60.0000 27

 31 omega   80.00  119.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       49.1231  125.0000   30.0000 39

 32 omega   42.00   77.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       49.1231  -99.0000   60.0000 35

 33 omega  -21.00   85.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       49.1231  -99.0000  150.0000 106

 34 omega   -8.00   63.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       49.1231  -57.0000   30.0000 71

 35 omega  -17.00   62.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       49.1231  -37.0000  -60.0000 79

 36 omega   18.00   82.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       49.1231  -99.0000  -30.0000 64

 37 omega  -24.00   79.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       49.1231  -77.0000 -150.0000 103

 38 omega  -75.00  -49.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  125.0000 -150.0000 26

 39 omega  -65.00  -39.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  -79.0000 -115.0000 26

 40 omega  -65.00  -39.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  -78.0000 -164.0000 26

 41 omega -117.00  -92.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  125.0000 -150.0000 25

 42 omega  -65.00  -39.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  -77.0000  -90.0000 26

 43 omega  -65.00  -39.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  -77.0000  156.0000 26

 44 omega  -65.00  -39.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  -79.0000  -27.0000 26

 45 omega  -64.00  -39.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  -77.0000   60.0000 25

 46 omega  -64.00  -39.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  -77.0000   30.0000 25

 47 omega   -2.00  115.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711  -91.0000  179.0000 117

 48 omega   49.00   79.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000   30.0000 30

 49 omega    1.00  107.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711  -84.0000   44.0000 106

 50 omega   88.00  135.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000   30.0000 47

 51 omega    8.00   77.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711  -45.0000   60.0000 69

 52 omega   89.00  119.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000  -60.0000 30

 53 omega   49.00  151.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000  -30.0000 102

 54 omega   90.00  130.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000 -120.0000 40

 55 omega   49.00   77.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000 -120.0000 28

 56 omega   23.00   77.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711  -45.0000 -180.0000 54

 57 omega   88.00  116.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000 -180.0000 28

 58 omega   49.00   74.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000 -180.0000 25

 59 omega   49.00   74.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000    0.0000 25

 60 omega   49.00  128.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000  120.0000 79

 61 omega   49.00  142.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000  150.0000 93

 62 omega   88.00  139.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000   60.0000 51

 63 omega   91.00  146.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000    0.0000 55

 64 omega   49.00   75.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000   60.0000 26

 65 omega   89.00  115.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000   90.0000 26

 66 omega   90.00  142.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000 -150.0000 52

 67 omega   50.00   76.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000   90.0000 26

 68 omega   49.00   80.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000 -150.0000 31

 69 omega   89.00  140.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000  -90.0000 51

 70 omega   49.00   70.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       81.1711   77.0000  -90.0000 21

;
_diffrn_measurement_device_type  'Gemini, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0137403000
_diffrn_orient_matrix_UB_12      -0.0605938000
_diffrn_orient_matrix_UB_13      -0.0261337000
_diffrn_orient_matrix_UB_21      -0.0572853000
_diffrn_orient_matrix_UB_22      -0.0304709000
_diffrn_orient_matrix_UB_23      -0.0208319000
_diffrn_orient_matrix_UB_31      -0.0191891000
_diffrn_orient_matrix_UB_32      0.0475676000
_diffrn_orient_matrix_UB_33      -0.0466423000
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            150754
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         61.2819
_diffrn_reflns_theta_min         2.9475
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.684
_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            'dark red'
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       prism
_exptl_crystal_F_000             768.000
_exptl_crystal_size_max          0.3694
_exptl_crystal_size_mid          0.2153
_exptl_crystal_size_min          0.1164
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef
;ext coef(1) =     0.45329E+00    0.78752E-02
 ext coef(2) =     0.49242E+00    0.61745E-02
 ext coef(3) =     0.38640E+00    0.30552E-02
 ext coef(4) =    -0.84361E-01    0.35890E-02
 ext coef(5) =    -0.24304E+00    0.50190E-02
 ext coef(6) =     0.67437E-01    0.44415E-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   1.259
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         131766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.00 P)^2^ + 0.00 P + 0.00 + 0.33 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         0.03
_reflns_number_gt                131766
_reflns_number_total             150754
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            px5002sup1.cif
_cod_data_source_block           II
_cod_database_code               2108331
_reflns_odcompleteness_completeness 58.92
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C4 H8 O5 Cr'