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_7051356
_publ_section_title
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 Diborane(4) compounds incorporating thio- and seleno-carboranyl groups
;
_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 H36 B22 Cl2 N2 S4'
_chemical_formula_weight         597.35
_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                 90.485(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.683(3)
_cell_length_b                   22.229(5)
_cell_length_c                   10.367(4)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     3153.1(16)
_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  0.1179
_diffrn_reflns_av_sigmaI/netI    0.1934
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19667
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.875
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_hydrogen_treatment    'see above'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_obs          0.0790
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2195
_refine_ls_wR_factor_obs         0.1895
_reflns_number_observed          3404
_reflns_number_total             7015
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004942p.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+0.0000P] 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^)+(0.1084P)^2^+0.0000P] 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        3153.0(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7051356