Metal-metal interactions in dinuclear ruthenium complexes containing bridging 4,5-di(2-pyridyl)imidazolates and related ligands.
Slater, Jonathan W.; D'Alessandro, Deanna M; Keene, F. Richard; Steel, Peter J.; Dalton transactions (Cambridge, England : 2003)  (2006) 1954–1962; doi:10.1039/b514976m

data_7006876
_publ_section_title
;
 Metal-metal interactions in dinuclear ruthenium complexes containing
 bridging 4,5-di(2-pyridyl)imidazolates and related ligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1954
_journal_page_last               1962
_journal_paper_doi               10.1039/b514976m
_journal_year                    2006
_chemical_formula_moiety
;
'C53 H41 N12 Ru2, 3(F6 P), 1.5(C7 H8), C2 H3 N'
;
_chemical_formula_sum            'C65.5 H56 F18 N13 P3 Ru2'
_chemical_formula_weight         1662.28
_chemical_name_common            9meso
_chemical_name_systematic
;
9meso
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.085(9)
_cell_angle_beta                 81.326(10)
_cell_angle_gamma                62.856(9)
_cell_formula_units_Z            2
_cell_length_a                   12.585(6)
_cell_length_b                   13.339(7)
_cell_length_c                   22.104(12)
_cell_measurement_reflns_used    5067
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.22
_cell_volume                     3158(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22821
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_correction_T_min  0.7283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         10548
_refine_ls_number_restraints     648
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+86.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                6017
_reflns_number_total             10548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514976m.txt
_cod_data_source_block           3jsh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3159(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C65.50 H56 F18 N13 P3 Ru2'
_cod_database_code               7006876