#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/57/2105707.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105707
loop_
_publ_author_name
'Wolf, Alexandra K.'
'Glinnemann, Jürgen'
'Schmidt, Martin U.'
'Tong, Jianwei'
'Dinnebier, Robert E.'
'Simon, Arndt'
'Köhler, Jürgen'
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           TOPAS
_cell_angle_alpha                90
_cell_angle_beta                 102.665(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1319(4)
_cell_length_b                   6.7002(2)
_cell_length_c                   10.2389(3)
_cell_measurement_temperature    147
_cell_volume                     678.16(4)
_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    3.406
_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_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.01294
_pd_proc_ls_prof_wR_expected     0.01939
_pd_proc_ls_prof_wR_factor       0.02293
_pd_spec_mounting
;
'0.3 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     49
_refine_ls_R_Fsqd_factor         0.02541
_cod_data_source_file            bk5083sup1.cif
_cod_data_source_block           beta-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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2105707
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Si1 Si+4 4 0.2458(4) 0.5798(10) 0.6408(3) 1 3.17(14)
Br1 Br-1 4 0.1915873 0.8863839 0.5830286 1 3.17(14)
Br2 Br-1 4 0.2944996 0.4211929 0.4722092 1 3.17(14)
Br3 Br-1 4 0.0764490 0.4339426 0.7003620 1 3.17(14)
Br4 Br-1 4 0.4205041 0.5777609 0.8077202 1 3.17(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Br1 Si1 Br2 109.47 yes
Br1 Si1 Br3 109.47 yes
Br1 Si1 Br4 109.47 yes
Br2 Si1 Br3 109.47 yes
Br2 Si1 Br4 109.47 yes
Br3 Si1 Br4 109.47 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 Br1 2.175(3) yes
Si1 Br2 2.175(3) yes
Si1 Br3 2.175(3) yes
Si1 Br4 2.175(3) yes
