Low-Valent Ditantalum Complex Ta2(μ-BH3)(μ-dmpm)3(η2-BH4)2: First Dinuclear Compound Containing a Bridging BH3 Group with Direct Ta-B Bonds
F. Albert Cotton; Carlos A. Murillo; Xiaoping Wang; Journal of the American Chemical Society 120 (1998) 9594–9599; doi:10.1021/ja9817242

data_4116839
_publ_section_title
;
 Low-Valent Ditantalum Complex Ta2(\m-BH3)(\m-dmpm)3(\h2-BH4)2: First
 Dinuclear Compound Containing a Bridging BH3 Group with Direct Ta-B Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9594
_journal_page_last               9599
_journal_paper_doi               10.1021/ja9817242
_journal_volume                  120
_journal_year                    1998
_chemical_compound_source        synthesis
_chemical_formula_moiety         Ta2(BH3)(dmpm)3(BH4)2
_chemical_formula_sum            'C15 H53 B3 P6 Ta2'
_chemical_formula_weight         813.72
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.257(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.076(2)
_cell_length_b                   11.663(2)
_cell_length_c                   15.8577(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      9.05
_cell_volume                     3117.0(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12726
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    7.326
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       plates
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_obs          0.0322
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+26.9273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0824
_refine_ls_wR_factor_obs         0.0799
_reflns_number_observed          3846
_reflns_number_total             4076
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9817242_2.cif
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+26.9273P] 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^)+(0.0251P)^2^+26.9273P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C15 H11 H42 B3 P6 Ta2'
_cod_database_code               4116839