Ruthenium(II) Complex Containing a New Hybrid Bidentate Phosphine‒Thioether Ligand: [(<i>p</i>-Cymene)RuCl(Me~2~PCH~2~CH~2~SMe)][BPh~4~].0.5CH~2~Cl~2~
Suzuki, T.; Taguchi, N.; Kashiwabara, K.; Acta Crystallographica Section C 52 (1996) 2982–2984; doi:10.1107/S010827019601030X

data_2005804
_publ_section_title
;
 Ruthenium(II) Complex Containing a New Hybrid Bidentate
 Phosphine--Thioether Ligand:
 [(<i>p</i>-Cymene)RuCl(Me~2~PCH~2~CH~2~SMe)][BPh~4~].0.5CH~2~Cl~2~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2982
_journal_page_last               2984
_journal_paper_doi               10.1107/S010827019601030X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C39 H47 B Cl P Ru S'
_chemical_formula_iupac
'[Ru Cl (C5 H13 P S) (C10 H14)] , [B (C6 H5)4] , 0.5C H2 Cl2'
_chemical_formula_moiety
'C15 H27 Cl P Ru S 1+, C24 H20 B 1-, (C H2 Cl2)0.5'
_chemical_formula_structural
'(Ru Cl (C5 H13 P S) (C10 H14)) (B (C6 H5)4) 0.5(C H2 Cl2)'
_chemical_formula_sum            'C39.5 H48 B Cl2 P Ru S'
_chemical_formula_weight         768.63
_chemical_name_systematic
;
chloro(\h^6^-p-cymene)[1-(dimethylphosphino-\kP)-2-(methylthio-\kS)ethane]-
ruthenium(II) tetraphenylborate hemidichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90
_cell_angle_beta                 93.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.821(4)
_cell_length_b                   11.855(5)
_cell_length_c                   32.703(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     3798(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1989)
;
_computing_data_reduction
'Xtal3.2 DIFDAT ABSORB ADDREF SORTRF (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    Xtal3.2
_computing_publication_material  xtal3.2
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Rigaku-5
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku Mo sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .121
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            11666
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Gaussian numerical'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.24
_refine_diff_density_max         .96
_refine_diff_density_min         -.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     603
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .056
_refine_ls_shift/esd_max         .0271
_refine_ls_shift/esd_mean        .00275
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          5927
_reflns_number_total             11078
_reflns_observed_criterion       refl_observed_if_F~o~_>_3_\s(F~o~)
_cod_data_source_file            mu1286.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Marking atom 'C51' as belonging to disorder group '-1' to denote its
 disorder around special position.

 Antanas Vaitkus,
 2017-10-20

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-10-20

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.000225F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F)+0.000225F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005804