Photoinduced NO and HNO Production from Mononuclear {FeNO}<sup>6</sup> Complex Bearing a Pendant Thiol.
Chiang, Chuan-Kuei; Chu, Kai-Ti; Lin, Chia-Chin; Xie, Shi-Rou; Liu, Yu-Chiao; Demeshko, Serhiy; Lee, Gene-Hsiang; Meyer, Franc; Tsai, Ming-Li; Chiang, Ming-Hsi; Lee, Chien-Ming; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b13837

data_4134840
_publ_section_title
;
 Photoinduced NO and HNO Production from Mononuclear {FeNO}<sup>6</sup>
 Complex Bearing a Pendant Thiol.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13837
_journal_year                    2020
_chemical_formula_sum            'C53 H69 Fe O P2 S4 Si4'
_chemical_formula_weight         1080.47
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.8809(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6404(3)
_cell_length_b                   17.7643(5)
_cell_length_c                   27.4234(8)
_cell_measurement_reflns_used    21888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.34
_cell_volume                     5586.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            49960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       plate
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         16277
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0355P)^2^+14.2632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13046
_reflns_number_total             16277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13837_si_004.cif
_cod_data_source_block           ic19730
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134840
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              88672
_shelx_hkl_checksum              33369