Utilizing Diruthenium Components for the Design of Cyanide-Linked Tri- and Tetranuclear Organometallic Complexes with Multistep One-Electron Redox Processes
Zhang, Li-Yi; Chen, Jing-Lin; Shi, Lin-Xi; Chen, Zhong-Ning; Organometallics 21 (2002) 5919–; doi:10.1021/om0203983

data_4077002
_publ_section_title
;
 Utilizing Diruthenium Components for the Design of Cyanide-Linked Tri-
 and Tetranuclear Organometallic Complexes with Multistep One-Electron
 Redox Processes
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5919
_journal_paper_doi               10.1021/om0203983
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C77 H65 Cl2 F6 Fe N9 P2 Ru2 Sb'
_chemical_formula_weight         1742.96
_chemical_name_systematic
;
 ?
;
_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                94.7770(10)
_cell_angle_beta                 107.022(2)
_cell_angle_gamma                104.8850(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8348(5)
_cell_length_b                   17.1541(5)
_cell_length_c                   17.6275(7)
_cell_measurement_reflns_used    3339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      1.23
_cell_volume                     3808.7(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.1021
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15278
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6990
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'black brown'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         1.434
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.1215
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1003P)^2^+70.9590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.3358
_reflns_number_gt                5341
_reflns_number_total             9335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0203983.cif
_cod_data_source_block           2_(Complex_3)
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3808.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077002