Di-μ-benzoato-bis[dicarbonyl(pyridine)ruthenium(I)] (new polymorph) and di-μ-trifluoroacetato-bis[dicarbonyl(pyridine)ruthenium(I)]
Deacon, Glen B.; Pearson, Pauline; Skelton, Brian W.; Spiccia, Leone; White, Allan H.; Acta Crystallographica Section C 59 (2003) m537–m539; doi:10.1107/S0108270103023709

data_2013707
_publ_section_title
;
 Di-\m-benzoato-bis[dicarbonyl(pyridine)ruthenium(I)] (new polymorph)
 and di-\m-trifluoroacetato-bis[dicarbonyl(pyridine)ruthenium(I)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m537
_journal_page_last               m539
_journal_paper_doi               10.1107/S0108270103023709
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ru2 (C7 H5 O2)2 (C5 H5 N)2 (C O)4]'
_chemical_formula_moiety         'C28 H20 N2 O8 Ru2'
_chemical_formula_sum            'C28 H20 N2 O8 Ru2'
_chemical_formula_weight         714.61
_chemical_name_systematic
;
Di-\m-benzoato-bis[dicarbonyl(pyridine)ruthenium(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.6800(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.6623(3)
_cell_length_b                   18.6501(7)
_cell_length_c                   16.7546(6)
_cell_measurement_reflns_used    7794
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      1.8
_cell_volume                     2703.79(17)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
xtal (Hall et al., 1995)
;
_computing_molecular_graphics    xtal
_computing_publication_material  'BONDLA and CIFIO in xtal'
_computing_structure_refinement  'CRYLSQ in xtal'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max .95
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44142
_diffrn_reflns_theta_full        31
_diffrn_reflns_theta_max         33.8
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  .79
_exptl_absorpt_correction_T_min  .64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         .856
_refine_diff_density_min         -.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .033
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(\s^2^(F) + .02F + 0.0003F^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .041
_refine_ls_wR_factor_ref         .039
_reflns_number_gt                9057
_reflns_number_total             10364
_reflns_threshold_expression     'I    > 2\s (I   )'
_cod_data_source_file            ta1419.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013707
_cod_database_fobs_code          2013707