<i>cis</i>-Aquabis[bis(diphenylphosphino)ethane-κ~2~<i>P</i>,<i>P</i>']chlororuthenium(II) hexafluorophosphate dichloromethane sesquisolvate hemihydrate
Luca Russo; João Figueira; João Rodrigues; Kari Rissanen; Acta Crystallographica Section E 62 (2006) m699–m701; doi:10.1107/S1600536806006921

data_2208713
_publ_section_title
;<i>cis</i>-Aquabis[bis(diphenylphosphino)ethane-\k~2~<i>P</i>,<i>P</i>']chlororuthenium(II)
 hexafluorophosphate dichloromethane sesquisolvate hemihydrate
;
_journal_coeditor_code           SJ2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m699
_journal_page_last               m701
_journal_paper_doi               10.1107/S1600536806006921
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
;
[Ru Cl (C26 H24 P)2 (H2 O)] P F6, 1.5C H2 Cl2, 0.5H 2 O
;
_chemical_formula_moiety
'C26 H26 Cl O P2 Ru+, P F6-, 1.5C H2 Cl2, 0.5H2 O'
_chemical_formula_sum            'C53.5 H54 Cl4 F6 O1.5 P5 Ru'
_chemical_formula_weight         1233.70
_chemical_name_systematic
;
cis-Aquabis[bis(diphenylphosphino)ethane-\k~2~P,P']chlororuthenium(II)
hexafluorophosphate 1.5-dichloromethane 0.5-water solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 129.777(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.707(12)
_cell_length_b                   14.552(3)
_cell_length_c                   25.583(5)
_cell_measurement_reflns_used    8488
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     10789(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_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  0.1290
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66705
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.7677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.715
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9402
_refine_ls_number_restraints     541
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0274P)^2^+89.5191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                6671
_reflns_number_total             9402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C53.50 H54 Cl4 F6 O1.50 P5 Ru'
_cod_database_code               2208713
_cod_database_fobs_code          2208713