Thiol, Disulfide, and Trisulfide Complexes of Ru Porphyrins: Potential Models for Iron-Sulfur Bonds in Heme Proteins
Júlio S. Rebouças; Brian O. Patrick; Brian R. James; Journal of the American Chemical Society 134 (2012) 3555–3570; doi:10.1021/ja211226e

data_4117530
_publ_section_title
;
 Thiol, Disulfide, and Trisulfide Complexes of Ru Porphyrins: Potential
 Models for Iron-Sulfur Bonds in Heme Proteins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3555
_journal_page_last               3570
_journal_paper_doi               10.1021/ja211226e
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C72 H76 N4 Ru S4'
_chemical_formula_weight         1226.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                104.502(2)
_cell_angle_beta                 97.703(2)
_cell_angle_gamma                99.046(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5434(11)
_cell_length_b                   11.0635(19)
_cell_length_c                   14.3107(11)
_cell_measurement_reflns_used    9101
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      3.08
_cell_volume                     1569.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6022
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6022
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0000P)^2^+1.9780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5264
_reflns_number_total             6022
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja211226e_si_002.cif
_cod_data_source_block           shelxtl
_cod_database_code               4117530