Tris(diisopropyl dithiophosphato-κ^2^<i>S</i>,<i>S</i>')ruthenium(III)
Chao, Guo-Ping; Wu, Xiuli; Shi, Hua-Tian; Chen, Qun; Zhang, Qian-Feng; Acta Crystallographica Section E 69 (2013) m341–; doi:10.1107/S1600536813014141

data_2237889
_publ_section_title
;
 Tris(diisopropyl dithiophosphato-\k^2^<i>S</i>,<i>S</i>')ruthenium(III)
;
_journal_coeditor_code           HY2626
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_paper_doi               10.1107/S1600536813014141
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ru (C6 H14 O2 P S2)3]'
_chemical_formula_moiety         'C18 H42 O6 P3 Ru S6'
_chemical_formula_sum            'C18 H42 O6 P3 Ru S6'
_chemical_formula_weight         740.92
_chemical_name_systematic
;
Tris(diisopropyl dithiophosphato-\k^2^<i>S</i>,<i>S</i>')ruthenium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.281(2)
_cell_angle_beta                 88.678(2)
_cell_angle_gamma                82.175(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9676(8)
_cell_length_b                   10.5073(9)
_cell_length_c                   19.1085(17)
_cell_measurement_reflns_used    2994
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.61
_cell_volume                     1763.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11411
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.9098
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0341P)^2^+0.2818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                6083
_reflns_number_total             7478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2626.cif
_cod_data_source_block           I
_cod_database_code               2237889
_cod_database_fobs_code          2237889