Methylene-Bridged Complexes of Rhodium/Ruthenium as Models for Bimetallic Fischer−Tropsch Catalysts: Comparisons with the Rh/Os and Ir/Ru Analogues
Rowsell, Bryan D.; Trepanier, Steven J.; Lam, Robert; McDonald, Robert; Cowie, Martin; Organometallics 21 (2002) 3228–; doi:10.1021/om020118j

data_4076843
_publ_section_title
;
 Methylene-Bridged Complexes of Rhodium/Ruthenium as Models for Bimetallic
 Fischer&#x2212;Tropsch Catalysts:&#x00A0; Comparisons with the Rh/Os and
 Ir/Ru Analogues
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3228
_journal_paper_doi               10.1021/om020118j
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C59 H59 B Cl4 F4 O3 P5 Rh Ru'
_chemical_formula_weight         1403.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4953(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3808(13)
_cell_length_b                   12.7481(9)
_cell_length_c                   23.2397(14)
_cell_measurement_reflns_used    6861
_cell_measurement_temperature    193(2)
_cell_volume                     6036.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29512
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                7751
_reflns_number_total             12333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020118j.cif
_cod_data_source_block           compound_5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/c'
_cod_database_code               4076843