Tetra-μ-acetato-<i>O</i>:<i>O</i>'-bis(quinoline-<i>N</i>)diruthenium(II,III) hexafluorophosphate quinoline solvate
Gilfoy, Heather J.; Robertson, Katherine N.; Cameron, T. Stanley; Aquino, Manuel A.S.; Acta Crystallographica Section E 57 (2001) m496–m497; doi:10.1107/S1600536801016063

data_2200639
_publ_section_title
;Tetra-\m-acetato-<i>O</i>:<i>O</i>'-bis(quinoline-<i>N</i>)diruthenium(II,III)
 hexafluorophosphate quinoline solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m496
_journal_page_last               m497
_journal_paper_doi               10.1107/S1600536801016063
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Ru (C2 H3 O2)4 (C9 H7 N1)2] P1 F6, C9 H7 N1'
_chemical_formula_moiety         'C26 H26 N2 O8 Ru2 1+, C9 H7 N, F6 P 1-'
_chemical_formula_structural     'C35 H33 F6 N3 O8 P1 Ru2'
_chemical_formula_sum            'C35 H33 F6 N3 O8 P Ru2'
_chemical_formula_weight         970.75
_chemical_name_systematic
;
tetra-mu-acetato-O:O'-bis(quinoline-N)diruthenium(II,III)hexafluorophosphate
quinoline solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.750(10)
_cell_angle_beta                 108.70(2)
_cell_angle_gamma                79.0(3)
_cell_formula_units_Z            1
_cell_length_a                   12.180(7)
_cell_length_b                   10.980(3)
_cell_length_c                   7.729(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      39.5
_cell_volume                     954.6(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997-1999)'
_computing_molecular_graphics    'TEXSAN for Windows'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .078
_diffrn_reflns_av_sigmaI/netI    .051
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3253
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        63.57
_diffrn_reflns_theta_max         64.87
_diffrn_reflns_theta_min         3.88
_diffrn_standards_decay_%        8.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.538
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .446
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             485
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         1.10
_refine_diff_density_min         -.71
_refine_ls_extinction_coef       .0019(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0655P)^2^+3.3237P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .131
_reflns_number_gt                2555
_reflns_number_total             3089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6061.cif
_cod_data_source_block           I
_cod_database_code               2200639