<i>trans</i>-Bis(<i>O</i>-ethylxanthato)bis(triphenylphosphine)ruthenium(III) hexafluorophosphate monohydrate
Ohuchi, Yuko; Noda, Kyoko; Suzuki, Takayoshi; Kashiwabara, Kazuo; Takagi, Hideo D.; Acta Crystallographica Section E 62 (2006) m1077–m1078; doi:10.1107/S1600536806013420

data_2208964
_publ_section_title
;<i>trans</i>-Bis(<i>O</i>-ethylxanthato)bis(triphenylphosphine)ruthenium(III)
 hexafluorophosphate monohydrate
;
_journal_coeditor_code           OB2010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1077
_journal_page_last               m1078
_journal_paper_doi               10.1107/S1600536806013420
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru (C3 H5 O S2)2 (C18 H15 P)2] P F6 , H2 O'
_chemical_formula_moiety         'C42 H40 O2 P2 Ru S4 + , F6 P - , H2 O'
_chemical_formula_sum            'C42 H42 F6 O3 P3 Ru S4'
_chemical_formula_weight         1030.98
_chemical_name_systematic
;
trans-Bis(O-ethylxanthato)bis(triphenylphosphine)ruthenium(III)
hexafluorophosphate monohydrate
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 95.9040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9877(9)
_cell_length_b                   16.2122(10)
_cell_length_c                   20.5103(13)
_cell_measurement_reflns_used    7940
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4626.5(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45552
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^+6.0622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                8337
_reflns_number_total             10523
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208964
_cod_database_fobs_code          2208964