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_7713845
_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_moiety         'C36 H30 Co N2 O2 P S2'
_chemical_formula_sum            'C36 H30 Co N2 O2 P S2'
_chemical_formula_weight         676.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-09-13 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                98.004(7)
_cell_angle_beta                 92.466(6)
_cell_angle_gamma                97.493(7)
_cell_formula_units_Z            4
_cell_length_a                   11.051(3)
_cell_length_b                   16.554(5)
_cell_length_c                   18.159(5)
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.42
_cell_volume                     3255.2(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.1823
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28704
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11299
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1903
_refine_ls_R_factor_gt           0.0743
_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^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                5038
_reflns_number_total             11299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01681a2.cif
_cod_data_source_block           a17474
_cod_original_cell_volume        3255.1(17)
_cod_database_code               7713845