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_7006877
_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_sum            'C62.5 H49 F18 N12 P3 Ru2'
_chemical_formula_weight         1605.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8898(18)
_cell_length_b                   11.6087(7)
_cell_length_c                   43.684(3)
_cell_measurement_reflns_used    7018
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.33
_cell_volume                     13636.2(15)
_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      163(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            47350
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6424
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          1.826
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1610P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2551
_reflns_number_gt                3081
_reflns_number_total             6166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514976m.txt
_cod_data_source_block           3jsda
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        13636.3(15)
_cod_original_sg_symbol_H-M      Cmca
_cod_original_formula_sum        'C62.50 H49 F18 N12 P3 Ru2'
_cod_database_code               7006877