Promotion of S-Nitrosation of Cysteine by Bioinspired {Co(NO)2}10 Complex
Chiang, Chien-Wei; Zhang, Kai-Wen; Chen, Jeng-Lung; Hsu, Liang-Ching; Huang, Wei-Hsiang; Chen, Hung-Chi; Lin, Ting-Jun; Sun, Ci-Yang; Li, Yu-Ning; Chemical Communications  (2023) –; doi:10.1039/D3CC02784H

data_7131899
_publ_section_title
;
 Promotion of S-Nitrosation of Cysteine by Bioinspired {Co(NO)2}10 Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02784H
_journal_year                    2023
_chemical_formula_moiety         'C27 H33 Co Fe N4 O2'
_chemical_formula_sum            'C27 H33 Co Fe N4 O2'
_chemical_formula_weight         560.35
_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
;
2022-08-06 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                84.859(3)
_cell_angle_beta                 76.424(3)
_cell_angle_gamma                75.669(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2255(12)
_cell_length_b                   11.5646(13)
_cell_length_c                   11.7408(12)
_cell_measurement_reflns_used    9295
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.066
_cell_measurement_theta_min      3.048
_cell_volume                     1306.9(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'D8 Venture'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27393
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.8477
_exptl_absorpt_correction_T_min  0.5430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+20.9920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2331
_reflns_number_gt                4074
_reflns_number_total             4549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cc02784h2.cif
_cod_data_source_block           d20202a
_cod_database_code               7131899