<i>cis</i>-[Bis(diphenylphosphino)ethane-κ^2^<i>P</i>,<i>P</i>']dichlororuthenium(II) dichloromethane disolvate
Luca Russo; João Figueira; João Rodrigues; Kari Rissanen; Acta Crystallographica Section E 62 (2006) m1154–m1155; doi:10.1107/S1600536806015005

data_2209009
_publ_section_title
;<i>cis</i>-[Bis(diphenylphosphino)ethane-\k^2^<i>P</i>,<i>P</i>']dichlororuthenium(II)
 dichloromethane disolvate
;
_journal_coeditor_code           SJ2046
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1154
_journal_page_last               m1155
_journal_paper_doi               10.1107/S1600536806015005
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru Cl2 (C26 H24 P2)2], 2C H2 Cl2'
_chemical_formula_moiety         'C52 H48 P4 Cl2 Ru, 2C H2 Cl2'
_chemical_formula_sum            'C54 H52 Cl6 P4 Ru'
_chemical_formula_weight         1138.61
_chemical_name_systematic
;
cis-[Bis(diphenylphosphino)ethane-\k~2~P,P']dichlororuthenium(II)
dichlomethane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.054(3)
_cell_length_b                   13.182(3)
_cell_length_c                   23.592(5)
_cell_measurement_reflns_used    7370
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     5166.6(19)
_computing_cell_refinement       'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2001) and CIFTAB (Sheldrick, 1993)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29691
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.8927
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11446
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0710
_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^)+(0.0675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                7242
_reflns_number_total             11446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2046.cif
_cod_data_source_block           I
_cod_original_cell_volume        5167(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209009
_cod_database_fobs_code          2209009