<i>cis</i>,<i>cis</i>,<i>cis</i>-(Acetato-κ^2^<i>O</i>,<i>O</i>')bis[1,2-bis(diphenylphosphanyl)ethane-κ^2^<i>P</i>,<i>P</i>']ruthenium(II) 0.75-trifluoromethanesulfonate 0.25-chloride
Figueira, João; Rodrigues, João; Valkonen, Arto; Acta Crystallographica Section E 69 (2013) m226–; doi:10.1107/S160053681300737X

data_2237745
_publ_section_title
;
 <i>cis</i>,<i>cis</i>,<i>cis</i>-(Acetato-\k^2^<i>O</i>,<i>O</i>')bis[1,2-bis(diphenylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>']ruthenium(II)
 0.75-trifluoromethanesulfonate 0.25-chloride
;
_journal_coeditor_code           ZS2249
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m226
_journal_paper_doi               10.1107/S160053681300737X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ru (C2 H3 O2) (C26 H24 P2)2] (C F3 O3 S)0.75 Cl0.25'
_chemical_formula_moiety         '4(C54 H51 O2 P4 Ru +), 3(C F3 O3 S -), Cl -'
_chemical_formula_sum            'C219 H204 Cl F9 O17 P16 Ru4 S3'
_chemical_formula_weight         4310.25
_chemical_name_systematic
;<i>cis</i>,<i>cis</i>,<i>cis</i>-(Acetato-\k^2^<i>O</i>,<i>O</i>')bis[1,2-bis(diphenylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>']ruthenium(II)
0.75-trifluoromethanesulfonate 0.25-chloride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7463(2)
_cell_length_b                   21.8914(3)
_cell_length_c                   28.6122(4)
_cell_measurement_reflns_used    137403
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.91
_cell_volume                     9862.9(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type
'Bruker--Nonius KappaCCD diffractometer with APEXII detector'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         8662
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0484P)^2^+43.9750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                7095
_reflns_number_total             8662
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2249.cif
_cod_data_source_block           I
_cod_database_code               2237745
_cod_database_fobs_code          2237745