Chemistry of Dimetallaboranes Derived from the Reaction of [Cp*MCl2]2 with Monoboranes (M = Ru, Rh; Cp* = η5-C5Me5)
Xinjian Lei; Maoyu Shang; Thomas P. Fehlner; Journal of the American Chemical Society 121 (1999) 1275–1287; doi:10.1021/ja982954j

data_4116302
_publ_section_title
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 Chemistry of Dimetallaboranes Derived from the Reaction of [Cp*MCl2]2
 with Monoboranes (M = Ru, Rh; Cp* = \h5-C5Me5)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1275
_journal_page_last               1287
_journal_paper_doi               10.1021/ja982954j
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C20 H37 B3 Rh2'
_chemical_formula_weight         515.75
_chemical_name_systematic
;

{2,3-(Cp*Rh)2}B3H7

;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.572(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2677(14)
_cell_length_b                   8.7342(11)
_cell_length_c                   17.324(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     2245.7(4)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1985)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1985)'
_computing_data_reduction
;

XCAD4 (Harms, 1996)

SHEXTL-V5 (Siemens, 1994)

;
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHEXTL-V5 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3937
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   Difabs
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     258
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     11
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_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_obs          0.0266
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+3.2561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0739
_refine_ls_wR_factor_obs         0.0713
_reflns_number_observed          3619
_reflns_number_total             3937
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja982954j_6.cif
_cod_data_source_block           f9801,compound9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+3.2561P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+3.2561P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116302