A trichloro-bridged binuclear ruthenium complex with 1,1,1-tris(diphenylphosphinomethyl)ethane
Seok, Won K.; Zhang, Li J.; Karaghiosoff, Konstantin; Klapötke, Thomas M.; Mayer, Peter; Acta Crystallographica Section C 59 (2003) m439–m441; doi:10.1107/S0108270103020432

data_2013538
_publ_section_title
;
 A trichloro-bridged binuclear ruthenium complex with
 1,1,1-tris(diphenylphosphinomethyl)ethane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m439
_journal_page_last               m441
_journal_paper_doi               10.1107/S0108270103020432
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ru2 Cl3 (C41 H39 P3)2] P F6 , C2 H6 O'
_chemical_formula_moiety         'C82 H78 Cl3 P6 Ru2 + , F6 P - , C2 H6 O'
_chemical_formula_sum            'C84 H84 Cl3 F6 O P7 Ru2'
_chemical_formula_weight         1748.79
_chemical_melting_point          443
_chemical_name_common
;
Tris(\m~2~-chloro)-bis(tripod)-diruthenium(II) hexafluorophosphate ethanol
solvate
;
_chemical_name_systematic
;
Tri-\m-chloro-bis{[1,1,1-tris(diphenylphosphinomethyl)ethane-
\k^3^P,P',P'']ruthenium(II)} hexafluorophosphate ethanol solvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.069(3)
_cell_length_b                   25.602(5)
_cell_length_c                   22.991(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      1.8
_cell_volume                     7684(3)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1997)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26982
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XRED; Stoe & Cie, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.59
_refine_ls_abs_structure_details 'Flack (1983), with 6746 Friedel pairs'
_refine_ls_abs_structure_Flack   0.725(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         14149
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.033
_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^)+(0.0176P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.055
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                11740
_reflns_number_total             14149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1146.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2013538
_cod_database_fobs_code          2013538