Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>'-μ-oxido-κ^2^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')-<i>trans</i>-(pyridine-κ<i>N</i>)ruthenium(III)] bis(hexafluoridophosphate)
Ido, Yohei; Fujihara, Takashi; Nagasawa, Akira; Acta Crystallographica Section E 69 (2013) m145–m146; doi:10.1107/S1600536813003334

data_2237471
_publ_section_title
;
 Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>'-\m-oxido-\k^2^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')-<i>trans</i>-(pyridine-\k<i>N</i>)ruthenium(III)]
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           GG2109
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m145
_journal_page_last               m146
_journal_paper_doi               10.1107/S1600536813003334
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ru2 (C2 H3 O2)2 O (C10 H8 N2)2 (C5 H5 N)2] (P F6)2'
_chemical_formula_moiety         'C34 H32 N6 O5 Ru2 2+, 2(F6 P -)'
_chemical_formula_sum            'C34 H32 F12 N6 O5 P2 Ru2'
_chemical_formula_weight         1096.74
_chemical_name_systematic
'Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>'-\m-oxido-\k^2^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')-<i>trans</i>-(pyridine-\k<i>N</i>)ruthenium(III)] bis(hexafluoridophosphate)'
_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                 97.2530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3330(9)
_cell_length_b                   18.2182(14)
_cell_length_c                   18.1490(14)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.20
_cell_volume                     4045.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'XCIF (Bruker, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21514
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+1.0615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                7343
_reflns_number_total             8544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2109.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237471
_cod_database_fobs_code          2237471