(2-Aminoethanethiolato-κ^2^<i>N</i>,<i>S</i>)bis[1,2-bis(diphenylphosphanyl)ethane-κ^2^<i>P</i>,<i>P</i>']ruthenium(II) hexafluoridophosphate
Igashira-Kamiyama, Asako; Tamura, Motoshi; Konno, Takumi; Acta Crystallographica Section E 68 (2012) m1432–; doi:10.1107/S1600536812044273

data_2236232
_publ_section_title
;
 (2-Aminoethanethiolato-\k^2^<i>N</i>,<i>S</i>)bis[1,2-bis(diphenylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>']ruthenium(II)
 hexafluoridophosphate
;
_journal_coeditor_code           GK2528
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1432
_journal_paper_doi               10.1107/S1600536812044273
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ru (C2 H6 N S) (C26 H24 P2)2] P F6'
_chemical_formula_moiety         'C54 H54 N P4 Ru S +, P F6 -'
_chemical_formula_sum            'C54 H54 F6 N P5 Ru S'
_chemical_formula_weight         1118.96
_chemical_name_systematic
;
(2-Aminoethanethiolato-\k^2^<i>N</i>,<i>S</i>)bis[1,2-
bis(diphenylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>']ruthenium(II)
hexafluoridophosphate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 106.588(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1985(17)
_cell_length_b                   11.4000(9)
_cell_length_c                   20.9346(17)
_cell_measurement_reflns_used    15716
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     4848.6(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2000)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2000)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 2000)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Kabuto <i>et al.</i>, 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Kabuto <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23148
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.08
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.882
_refine_ls_abs_structure_details 'Flack (1983), 3981 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9513
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                7722
_reflns_number_total             9513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2528.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2236232
_cod_database_fobs_code          2236232