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_4116298
_publ_section_title
;
 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 H40 B4 Ru2'
_chemical_formula_weight         525.90
_chemical_name_systematic
;

{(C5Me5)Ru}2B4H10

;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.003(3)
_cell_length_b                   34.003(3)
_cell_length_c                   8.3206(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     9620.3(17)
_computing_cell_refinement       CAD4-ARGUS
_computing_data_collection       CAD4-ARGUS
_computing_data_reduction
;

CHI90s (Boyle, 1996), XCAD4 (Harms, 1996), SHELXTL-V5 (Siemens, 1994)

;
_computing_molecular_graphics
;

'ORTEP-III (Farrugia, Burnett, Johnson, 1996)'

;
_computing_publication_material  'SHELXTL-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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0208
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_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4372
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8977
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       column-like
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.40
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.353
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         4195
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.249
_refine_ls_restrained_S_obs      1.013
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_obs          0.0278
_refine_ls_shift/esd_max         2.017
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+30.6097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0879
_refine_ls_wR_factor_obs         0.0658
_reflns_number_observed          3643
_reflns_number_total             4211
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja982954j_2.cif
_cod_data_source_block           fe9806,compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+30.6097P] 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^)+(0.0278P)^2^+30.6097P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9620.6(16)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4116298