Hydrazone-based cobalt complexes toward multielectron redox and spin crossover
Huang, Wei; Li, Yujie; Yong, Juan; Liu, Yang; Wu, Dayu; RSC Advances 8 (2018) 17159–; doi:10.1039/C8RA02963F

data_7237096
_publ_section_title
;
 Hydrazone-based cobalt complexes toward multielectron redox and spin
 crossover
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              17159
_journal_paper_doi               10.1039/C8RA02963F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C25 H24 Cl2 Co N12 O14'
_chemical_formula_weight         846.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-31 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.286(8)
_cell_length_b                   13.218(7)
_cell_length_c                   23.014(9)
_cell_measurement_reflns_used    8876
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      0.21
_cell_volume                     3407(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.1441
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15094
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.818
_exptl_absorpt_coefficient_mu    0.747
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_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^)+(0.1420P)^2^+0.1296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3048
_refine_ls_wR_factor_ref         0.3605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2476
_reflns_number_total             5878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra02963f2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237096
_shelx_estimated_absorpt_t_min   0.828
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_shelxl_version_number           2014/6
_shelx_res_checksum              26800