(η^6^-Benzene){2-[2-(<i>tert</i>-butylsulfanyl)phenyl]pyridine-κ^2^<i>N</i>,<i>S</i>}chloridoruthenium(II) hexafluoridophosphate
Hirotsu, Masakazu; Yogi, Akira; Kinoshita, Isamu; Acta Crystallographica Section E 67 (2011) m63–; doi:10.1107/S1600536810049810

data_2228702
_publ_section_title
;
 (\h^6^-Benzene){2-[2-(<i>tert</i>-butylsulfanyl)phenyl]pyridine-\k^2^<i>N</i>,<i>S</i>}chloridoruthenium(II)
 hexafluoridophosphate
;
_journal_coeditor_code           FJ2364
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m63
_journal_paper_doi               10.1107/S1600536810049810
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru Cl (C6 H6) (C15 H17 N S)] P F6'
_chemical_formula_moiety         'C21 H23 Cl N Ru S +, F6 P -'
_chemical_formula_sum            'C21 H23 Cl F6 N P Ru S'
_chemical_formula_weight         602.97
_chemical_name_systematic
;
(\h^6^-Benzene){2-[2-(<i>tert</i>-butylsulfanyl)phenyl]pyridine-
\k^2^<i>N</i>,<i>S</i>}chloridoruthenium(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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.758(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.638(4)
_cell_length_b                   10.5589(19)
_cell_length_c                   14.327(3)
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.2
_cell_volume                     2353.6(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      193.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11123
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.391
_refine_ls_abs_structure_details 'Flack (1983), 1824 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4474
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0317P)^2^+6.2745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                4165
_reflns_number_total             4474
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            fj2364.cif
_cod_data_source_block           I
_cod_original_cell_volume        2353.6(8)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C21 H23 Cl F6 N P Ru S '
_cod_database_code               2228702
_cod_database_fobs_code          2228702