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_4134839
_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            'C50 H62.5 Fe N1.5 O P2 S4 Si4'
_chemical_formula_weight         1058.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.8197(5)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.0899(3)
_cell_length_b                   35.2790(8)
_cell_length_c                   52.6465(12)
_cell_measurement_reflns_used    39886
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.54
_cell_measurement_theta_min      3.02
_cell_volume                     22404.9(9)
_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      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            145102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.588
_diffrn_reflns_theta_min         2.505
_exptl_absorpt_coefficient_mu    5.186
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       plate
_exptl_crystal_F_000             8912
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2341
_refine_ls_number_reflns         45782
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+15.3232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34237
_reflns_number_total             45782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13837_si_003.cif
_cod_data_source_block           ic19662
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C50 H62.50 Fe N1.50 O P2 S4 Si4'
_cod_database_code               4134839
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.365
_shelx_estimated_absorpt_t_max   0.827
_shelx_res_checksum              49759
_shelx_hkl_checksum              17063