The influence of pseudohalide ligands on the SIM behaviour of four-coordinate benzylimidazole-containing cobalt(ii) complexes.
Switlicka, A.; Machura, B.; Kruszynski, R.; Cano, J.; Toma, L. M.; Lloret, F.; Julve, M.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5831–5842; doi:10.1039/c7dt04735e

data_7045909
_publ_section_title
;
 The influence of pseudohalide ligands on the SIM behaviour of
 four-coordinate benzylimidazole-containing cobalt(ii) complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5831
_journal_page_last               5842
_journal_paper_doi               10.1039/c7dt04735e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C24 H24 Co N6 S2'
_chemical_formula_sum            'C24 H24 Co N6 S2'
_chemical_formula_weight         519.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-06 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.682(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4420(5)
_cell_length_b                   12.8784(8)
_cell_length_c                   11.7299(7)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.8580
_cell_measurement_theta_min      4.3850
_cell_volume                     1273.87(13)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9065
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.328
_diffrn_reflns_theta_min         3.429
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       prism
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5100
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0967P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.597
_reflns_Friedel_fraction_full    0.759
_reflns_Friedel_fraction_max     0.572
_reflns_number_gt                3733
_reflns_number_total             5100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04735e2.cif
_cod_data_source_block           a7
_cod_depositor_comments
'Adding full bibliography for 7045909--7045911.cif.'
_cod_database_code               7045909
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41158