Magnetic, electrochemical and optical properties of a sulfate-bridged Co(ii) imidazole dimer
Murphy, Michael J.; Usov, Pavel M.; Rizzuto, Felix J.; Kepert, Cameron J.; D'Alessandro, Deanna M.; New J. Chem. 38 (2014) 5856–; doi:10.1039/C4NJ01401D

data_7054437
_publ_section_title
;
 Magnetic, electrochemical and optical properties of a sulfate-bridged
 Co(ii) imidazole dimer
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              5856
_journal_paper_doi               10.1039/C4NJ01401D
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C20 H32 Co2 N8 O8 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C24 H38 Co2 N10 O8 S2'
_chemical_formula_weight         776.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.688(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9888(11)
_cell_length_b                   8.6363(9)
_cell_length_c                   17.4813(15)
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.336
_cell_measurement_theta_min      2.633
_cell_volume                     1653.5(3)
_computing_cell_refinement       'SAINT (Bruker-AXS,2012)'
_computing_data_collection       'APEX (Bruker-AXS,2012)'
_computing_data_reduction        'SAINT and XPREP (Bruker-AXS,2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49379
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.651
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.8196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                3155
_reflns_number_total             3393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01401d2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7054437.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7054437