<i>cis</i>-Bis(<i>O</i>-methyldithiocarbonato-κ^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-κ<i>P</i>)ruthenium(II)
Valerio-Cárdenas, Cintya; Hernández-Ortega, Simón; Reyes-Martínez, Reyna; Morales-Morales, David; Acta Crystallographica Section E 69 (2013) m408–m409; doi:10.1107/S1600536813016735

data_2238277
_publ_section_title
;
 <i>cis</i>-Bis(<i>O</i>-methyldithiocarbonato-\k^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-\k<i>P</i>)ruthenium(II)
;
_journal_coeditor_code           VN2074
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m408
_journal_page_last               m409
_journal_paper_doi               10.1107/S1600536813016735
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ru (C2 H3 O S2)2 (C18 H15 P)2]'
_chemical_formula_moiety         'C40 H36 O2 P2 Ru S4'
_chemical_formula_sum            'C40 H36 O2 P2 Ru S4'
_chemical_formula_weight         839.94
_chemical_name_systematic
<i>cis</i>-Bis(<i>O</i>-methyldithiocarbonato-\k^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-\k<i>P</i>)ruthenium(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.7285(3)
_cell_length_b                   18.5470(4)
_cell_length_c                   38.0785(9)
_cell_measurement_reflns_used    4576
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.26
_cell_volume                     7576.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and
<i>DIAMOND</i> (Brandenburg, 2006)
;
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            31337
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.139
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+3.2859P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                4970
_reflns_number_total             6924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2074.cif
_cod_data_source_block           I
_cod_database_code               2238277
_cod_database_fobs_code          2238277
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.876
_shelx_hkl_checksum              77537
_shelx_res_checksum              70338