Phosphine/Thiolate Containing Dinitrosyl Cobalt Complexes (DNCCs): Synthesis, Characterization, Interconversion, X-ray Diffraction Identification, and Its NO Releasing
Chang, Wen-Chieh; Du, Wan-Ting; Lin, Yi-Xuan; Jhang, Ruei-Lin; Hsieh, Chung-Hung; Dalton Transactions  (2023) –; doi:10.1039/D3DT01681A

data_7713841
_publ_section_title
;
 Phosphine/Thiolate Containing Dinitrosyl Cobalt Complexes (DNCCs):
 Synthesis, Characterization, Interconversion, X-ray Diffraction
 Identification, and Its NO Releasing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01681A
_journal_year                    2023
_chemical_formula_sum            'C24 H20 Co N2 O2 P S'
_chemical_formula_weight         490.38
_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-2014/7
_audit_update_record
;
2018-09-13 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
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_cell_length_b                   25.1828(7)
_cell_length_c                   10.4527(3)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      1.617
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_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS COLLECT'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.499
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_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            dark-brown
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_exptl_crystal_description       block
_exptl_crystal_F_000             1008
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_refine_diff_density_rms         0.067
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3275
_reflns_number_total             5257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01681a2.cif
_cod_data_source_block           ic17462
_cod_original_cell_volume        2296.28(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713841
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              86794