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_7237097
_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            'C22 H20 Cl Co N10 O4'
_chemical_formula_weight         582.86
_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                 99.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.472(10)
_cell_length_b                   9.580(11)
_cell_length_c                   27.64(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.05
_cell_volume                     2215(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.862
_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  0.1010
_diffrn_reflns_av_unetI/netI     0.1206
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8060
_diffrn_reflns_point_group_measured_fraction_full 0.864
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_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.435
_exptl_absorpt_coefficient_mu    0.953
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
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_refine_diff_density_max         1.045
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+92.0130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.4227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2490
_reflns_number_total             3756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra02963f2.cif
_cod_data_source_block           1_296K
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_estimated_absorpt_t_min   0.763
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