Ruthenium(II) Thiol and H2S Complexes: Synthesis, Characterization, and Thermodynamic Properties
Erin S. F. Ma; Steven J. Rettig; Brian O. Patrick; Brian R. James; Inorganic Chemistry 51 (2012) 5427–5434; doi:10.1021/ic3004118

data_4329132
_publ_section_title
;
 Ruthenium(II) Thiol and H2S Complexes: Synthesis, Characterization, and
 Thermodynamic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5427
_journal_page_last               5434
_journal_paper_doi               10.1021/ic3004118
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C49 H50 Cl2 N P2 Ru S'
_chemical_formula_weight         918.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6933(8)
_cell_length_b                   12.4262(12)
_cell_length_c                   21.8288(6)
_cell_measurement_reflns_used    25252
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.0
_cell_volume                     4345.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.900
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38226
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       prism
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11499
_refine_ls_number_restraints     1027
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+1.1811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                8808
_reflns_number_total             11499
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic3004118_si_002_2.cif
_cod_data_source_block           bj239
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4329132