Diborane(4) compounds incorporating thio- and seleno-carboranyl groups
Norman, Nicholas C.; Guy Orpen, A.; Quayle, Michael J.; Rice, Craig R.; New Journal of Chemistry 24 (2000) 837–; doi:10.1039/b004942p

data_7051357
_publ_section_title
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 Diborane(4) compounds incorporating thio- and seleno-carboranyl groups
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_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              837
_journal_paper_doi               10.1039/b004942p
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C8 H29 B10 N3 S2'
_chemical_formula_weight         339.56
_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                 94.14(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.209(4)
_cell_length_b                   8.974(4)
_cell_length_c                   19.784(9)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     1984.9(15)
_computing_cell_refinement       'SAINT (Siemens, 1995a)'
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        'SAINT (Siemens, 1995a)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995b)'
_computing_publication_material  'SHELXTL (Siemens, 1995b)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995b)'
_computing_structure_solution    'SHELXTL (Siemens, 1995b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method       '\w rotation with narrow frame'
_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  0.1682
_diffrn_reflns_av_sigmaI/netI    0.2469
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11867
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0046(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.2283
_refine_ls_R_factor_obs          0.0931
_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^)+(0.0443P)^2^+2.1530P] whereP={Max(Fo^2^,0)+2Fc^2^}/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1908
_refine_ls_wR_factor_obs         0.1406
_reflns_number_observed          1983
_reflns_number_total             4503
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004942p.txt
_cod_data_source_block           '[NH2Me2]2[S2C2B10H10]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+2.1530P]
whereP={Max(Fo^2^,0)+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^)+(0.0443P)^2^+2.1530P]
whereP={Max(Fo^2^,0)+2Fc^2^}/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1984.8(14)
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_database_code               7051357