Relationships between Electron Density and Magnetic Properties in Water-Bridged Dimetal Complexes.
Overgaard, Jacob; Walsh, James P. S.; Hathwar, Venkatesha R.; Jørgensen, Mads R V; Hoffman, Christina; Platts, Jamie A.; Piltz, Ross; Winpenny, Richard E. P.; Inorganic chemistry 53 (2014) 11531–11539; doi:10.1021/ic501411w

data_4341331
_publ_section_title
;
 Relationships between Electron Density and Magnetic Properties in
 Water-Bridged Dimetal Complexes.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11531
_journal_page_last               11539
_journal_paper_doi               10.1021/ic501411w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C40 H68 Co2 N2 O13'
_chemical_formula_sum            'C40 H68 Co2 N2 O13'
_chemical_formula_weight         902.82
_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'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '04-Aug-08 T13:21:05-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 96.6302(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.68792(11)
_cell_length_b                   19.45652(10)
_cell_length_c                   9.75336(4)
_cell_measurement_reflns_used    90436
_cell_measurement_temperature    90.0(6)
_cell_measurement_theta_max      59.9781
_cell_measurement_theta_min      2.4039
_cell_volume                     4653.61(4)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      90.0(6)
_diffrn_detector_area_resol_mean 10.3590
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9988
_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  0.0488
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            345652
_diffrn_reflns_theta_full        57.6082
_diffrn_reflns_theta_max         59.9781
_diffrn_reflns_theta_min         2.4039
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1.196
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       Block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3528
_exptl_crystal_size_mid          0.2712
_exptl_crystal_size_min          0.2033
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.29
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         22187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.042
_reflns_number_gt                22187
_reflns_number_total             35365
_cod_data_source_file            ic501411w_si_001.cif
_cod_data_source_block           Co_X
_cod_depositor_comments
'Adding full bibliography for 4341331--4341334.cif.'
_cod_database_code               4341331