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_4329131
_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            'C42 H45 Cl2 N O P2 Ru S'
_chemical_formula_weight         845.76
_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                 92.6670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2074(12)
_cell_length_b                   16.275(2)
_cell_length_c                   16.712(3)
_cell_measurement_reflns_used    24995
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.0
_cell_volume                     3860.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.878
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35709
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.566
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.010
_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^+0.2914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                8391
_reflns_number_total             9923
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic3004118_si_002_1.cif
_cod_data_source_block           bj233
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4329131