Three sulfur-containing diborane(4) compounds
Norman, Nicholas C.; Orpen, A. Guy; Quayle, Michael J.; Rice, Craig R.; Acta Crystallographica Section C 56 (2000) 440–444; doi:10.1107/S0108270199014778

data_2010783
_publ_section_title
;
 Three sulfur-containing diborane(4) compounds
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              440
_journal_page_last               444
_journal_paper_doi               10.1107/S0108270199014778
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H4 B2 S6'
_chemical_formula_weight         314.10
_chemical_name_systematic
;
2,2'-bi(1,3,5,2-trithiaborapentalene)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.549(2)
_cell_length_b                   7.525(2)
_cell_length_c                   5.891(4)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     600.6(4)
_computing_cell_refinement       'SAINT (Siemens, 1995a)'
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995b)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_max 97.6
_diffrn_measurement_device       'Siemens SMART CCD 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     .71073
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3856
_diffrn_reflns_theta_full        29.2
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.10
_exptl_absorpt_correction_T_max  .88
_exptl_absorpt_correction_T_min  .37
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .01
_refine_diff_density_max         1.12
_refine_diff_density_min         -.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .984
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .998
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          .063
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0882P)^2^] where P = [max(Fo^2^,0)+2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .139
_refine_ls_wR_factor_ref         .135
_reflns_number_gt                1150
_reflns_number_total             1383
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1489.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0882P)^2^] where P = [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^)+(0.0882P)^2^] where P = [max(Fo^2^,0)+2Fc^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010783
_cod_database_fobs_code          2010783