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_4134842
_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            'C65 H71 Mn N2 O2 P3 S3 Si3'
_chemical_formula_weight         1240.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.3961(4)
_cell_length_b                   17.5818(2)
_cell_length_c                   28.1908(4)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.09
_cell_measurement_theta_min      4.09
_cell_volume                     13578.7(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            87154
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.995
_diffrn_reflns_theta_min         3.373
_exptl_absorpt_coefficient_mu    3.942
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.5074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             5208
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         13957
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0850P)^2^+5.1701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12701
_reflns_number_total             13957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13837_si_006.cif
_cod_data_source_block           ic19003
_cod_database_code               4134842
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.764
_shelx_res_checksum              10832
_shelx_hkl_checksum              36692