<i>d</i>-Orbital orientation in a dimer cobalt complex: link to magnetic properties?
Deutsch, Maxime; Claiser, Nicolas; Gillet, Jean-Michel; Lecomte, Claude; Sakiyama, Hiroshi; Tone, Katsuya; Souhassou, Mohamed; Acta Crystallographica Section B 67 (2011) 324–332; doi:10.1107/S0108768111022671

data_2104968
_publ_section_title
;
 <i>d</i>-Orbital orientation in a dimer cobalt complex: link to
 magnetic properties?
;
_journal_coeditor_code           GW5014
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              324
_journal_page_last               332
_journal_paper_doi               10.1107/S0108768111022671
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety
'C30 H50 Co2 N4 O6, 2 (C24 H20 B), 2(C3 H6 O), 2(H2 O)'
_chemical_formula_sum            'C84 H106 B2 Co2 N4 O10'
_chemical_formula_weight         1471.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   direct
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 96.176(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.8118(8)
_cell_length_b                   19.2667(7)
_cell_length_c                   17.3077(6)
_cell_measurement_reflns_used    207312
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.8004
_cell_measurement_theta_min      2.9374
_cell_volume                     7562.7(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.741
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            830189
_diffrn_reflns_theta_full        52.6
_diffrn_reflns_theta_max         53.9105
_diffrn_reflns_theta_min         2.9374
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.911
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_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.4005
_exptl_crystal_size_mid          0.3292
_exptl_crystal_size_min          0.1846
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.73
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_parameters     1683
_refine_ls_number_reflns         34641
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                34641
_reflns_number_total             46036
_reflns_threshold_expression     I>3sigma
_cod_data_source_file            gw5014.cif
_cod_data_source_block           I
_cod_database_code               2104968