<i>trans</i>-Bis[bis(diphenylphosphino)methane-κ^2^<i>P</i>,<i>P</i>']dichlororuthenium(II) dichloromethane disolvate acetone hemisolvate hemihydrate
João Figueira; João Rodrigues; Kari Rissanen; Acta Crystallographica Section E 62 (2006) m3594–m3596; doi:10.1107/S160053680605015X

data_2211385
_publ_section_title
;<i>trans</i>-Bis[bis(diphenylphosphino)methane-\k^2^<i>P</i>,<i>P</i>']dichlororuthenium(II)
 dichloromethane disolvate acetone hemisolvate hemihydrate
;
_journal_coeditor_code           FI2019
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3594
_journal_page_last               m3596
_journal_paper_doi               10.1107/S160053680605015X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru Cl2 (C25 H22 P2)2], 2C H2 Cl2, 0.5C3 H6 O1, 0.5H2 O1'
_chemical_formula_moiety
'C50 H44 Cl2 P4 Ru, C2 H3 O2, 2(C H2 Cl2), 0.5C3 H6 O1, 0.5H2 O1'
_chemical_formula_sum            'C54 H52 Cl6 O2 P4 Ru'
_chemical_formula_weight         1170.61
_chemical_name_systematic
;
trans-Bis[bis(diphenylphosphino)methane-\k~2~P,P']dichlororuthenium(II)
dichloromethane disolvate acetone hemisolvate hemihydrate
;
_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                92.561(2)
_cell_angle_beta                 105.0980(10)
_cell_angle_gamma                105.3970(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9227(3)
_cell_length_b                   11.2603(3)
_cell_length_c                   11.6768(2)
_cell_measurement_reflns_used    19167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1326.79(6)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f? \w?'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9274
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.8330
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             597
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.102
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+6.4786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                5247
_reflns_number_total             6011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2019.cif
_cod_data_source_block           I
_cod_database_code               2211385
_cod_database_fobs_code          2211385