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_2013708
_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 (C2 F3 O2)2 (C5 H5 N)2 (C O)4]'
_chemical_formula_moiety         'C18 H10 F6 N2 O8 Ru2'
_chemical_formula_sum            'C18 H10 F6 N2 O8 Ru2'
_chemical_formula_weight         698.41
_chemical_name_systematic
;
Di-\m-trifluoroacetato-bis[dicarbonyl(pyridine)ruthenium(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.280(6)
_cell_angle_beta                 94.669(6)
_cell_angle_gamma                111.726(6)
_cell_formula_units_Z            2
_cell_length_a                   9.211(2)
_cell_length_b                   9.292(2)
_cell_length_c                   15.266(4)
_cell_measurement_reflns_used    7874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.9
_cell_volume                     1147.3(5)
_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 1.00
_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  .023
_diffrn_reflns_av_sigmaI/netI    .02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13924
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         28.9
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  .79
_exptl_absorpt_correction_T_min  .66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .1
_refine_diff_density_max         .921
_refine_diff_density_min         -.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(\s^2^(F) + .04F + 0.002F^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .064
_refine_ls_wR_factor_ref         .06
_reflns_number_gt                5127
_reflns_number_total             5738
_reflns_threshold_expression     'I   > 2.00 \s(I)'
_cod_data_source_file            ta1419.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               2013708
_cod_database_fobs_code          2013708