Bimetallic Ruthenium Complexes: Synthesis, Characterization, and the Effect of Appending Long Carbon Chains to Their Bridges
Wu, Xiang-Hua; Liang, Jin Hua; Xia, Jian-Long; Jin, Shan; Yu, Guang-Ao; Liu, Sheng Hua; Organometallics 29 (2010) 1150–; doi:10.1021/om901025q

data_4067588
_publ_section_title
;
 Bimetallic Ruthenium Complexes: Synthesis, Characterization, and the
 Effect of Appending Long Carbon Chains to Their Bridges
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1150
_journal_paper_doi               10.1021/om901025q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C46 H94 Cl2 O4 P6 Ru2'
_chemical_formula_weight         1170.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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            4
_cell_length_a                   25.1492(7)
_cell_length_b                   25.1492(7)
_cell_length_c                   9.6436(6)
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.26
_cell_volume                     6099.4(4)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1302
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            62998
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.8605
_exptl_absorpt_correction_T_min  0.7678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6664
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+5.4310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                5557
_reflns_number_total             6664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901025q_si_002.cif
_cod_data_source_block           080605fm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_H-M      P42/n
_cod_database_code               4067588