SiBr4– prediction and determination of crystal structures
Wolf, Alexandra K.; Glinnemann, Jürgen; Schmidt, Martin U.; Tong, Jianwei; Dinnebier, Robert E.; Simon, Arndt; Köhler, Jürgen; Acta Crystallographica Section B Structural Science 65 (2009) 342–349; doi:10.1107/S0108768109012051

data_2105706
_publ_section_title
;
 SiBr4-- prediction and determination of crystal structures
;
_journal_coeditor_code           BK5083
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science'
_journal_page_first              342
_journal_page_last               349
_journal_paper_doi               10.1107/S0108768109012051
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'Br4 Si'
_chemical_formula_sum            'Br4 Si'
_chemical_formula_weight         347.69
_chemical_melting_point          245
_chemical_name_common            'Silicon bromide'
_chemical_name_systematic
;
Silicontetrabromide
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_creation_method           TOPAS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.17701(7)
_cell_length_b                   11.17701(7)
_cell_length_c                   11.17701(7)
_cell_measurement_temperature    237
_cell_volume                     1396.294(15)
_diffrn_ambient_temperature      293
_diffrn_detector
;
   image plate
;
_diffrn_detector_type            'MAR 345'
_diffrn_radiation_monochromator  'silicon double monochromator'
_diffrn_radiation_polarisn_ratio 100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.92103
_diffrn_source_type              Synchrotron
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.308
_exptl_crystal_description
;
microcrystalline powder
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
;
'beamline X7B, NSLS,Brookhaven National Laboratory,Brookhaven, USA'
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        38.0
_pd_meas_2theta_range_min        0.0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        36.0
_pd_proc_2theta_range_min        4.0
_pd_proc_info_excluded_regions
;
 0 to 4 and 36 to 38 degrees unreliable due to beam dump
;
_pd_proc_ls_background_function
;   
'Chebyshev polynomial'
;
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.01021
_pd_proc_ls_prof_wR_expected     0.02000
_pd_proc_ls_prof_wR_factor       0.01717
_pd_spec_mounting
;
'0.3 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     25
_refine_ls_R_Fsqd_factor         0.00560
_cod_data_source_file            bk5083sup1.cif
_cod_data_source_block           alpha-SiBr4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1396.29(3)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab'
_cod_database_code               2105706