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_7051358
_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            'C14 H62 B32 Cl2 N4 Se6'
_chemical_formula_weight         1177.26
_chemical_name_systematic
;
 ?
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_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                 103.803(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.521(6)
_cell_length_b                   21.945(5)
_cell_length_c                   11.965(2)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     4978(2)
_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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25918
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_type   'multi-scan SADABS: Sheldrick (1997)'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_obs          0.0674
_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^)+(0.0799P)^2^+1.1743P] whereP={Max(Fo^2^,0)+2Fc^2^)}/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1829
_refine_ls_wR_factor_obs         0.1440
_reflns_number_observed          4813
_reflns_number_total             8754
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004942p.txt
_cod_data_source_block           5
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+1.1743P]
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^)+(0.0799P)^2^+1.1743P]
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        4977.5(21)
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_database_code               7051358