data_2019711
_publ_section_title
;
 Hexabromo- and hexaiododisilane: small and simple molecules showing
 completely different crystal structures
;
_journal_coeditor_code           QS3044
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1088
_journal_page_last               1091
_journal_paper_doi               10.1107/S2053229614022992
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Br6 Si2'
_chemical_formula_moiety         'Br6 Si2'
_chemical_formula_sum            'Br6 Si2'
_chemical_formula_weight         535.64
_chemical_name_systematic
;
hexabromodisilane
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.488(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6327(10)
_cell_length_b                   11.4385(14)
_cell_length_c                   7.5069(12)
_cell_measurement_reflns_used    1784
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.6
_cell_volume                     540.14(14)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       ω
_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  0.1274
_diffrn_reflns_av_sigmaI/netI    0.1837
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.446
_exptl_absorpt_correction_T_max  0.5524
_exptl_absorpt_correction_T_min  0.1070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[MULABS (Spek, 2009; Blessing, 1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.438
_refine_diff_density_min         -2.629
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1321P)²+] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                388
_reflns_number_total             499
_reflns_threshold_expression     I>2σ(I)
_iucr_refine_instructions_details
;
TITL au119 in C2/m
CELL  0.71073      6.6327  11.4385   7.5069  90.000 108.488  90.000
ZERR  2            0.0010   0.0014   0.0012   0.000   0.012   0.000
LATT   7
SYMM             - X ,              Y ,            - Z
SFAC   Br Si
UNIT   12 4
TEMP-100
SIZE.18 .16 .03
REM colourless plate
SHEL999. .84
L.S. 10
FMAP 2
PLAN 10
ACTA50
BOND $H
CONF
WGHT    0.132100
FVAR       0.24635
BR1   1    0.741616    0.000000    0.257174    10.50000    0.03109    0.03480 =
         0.04516    0.00000    0.02462    0.00000
BR2   1    0.264618    0.156228    0.229936    11.00000    0.04006    0.01896 =
         0.04933    0.00851    0.01735    0.01098
SI1   2    0.452300    0.000000    0.337830    10.50000    0.02138    0.00461 =
         0.02935    0.00000    0.01080    0.00000
HKLF 4
;
_[local]_cod_data_source_file    qs3044sup1.cif
_[local]_cod_data_source_block   au119
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
_cod_depositor_comments
'Adding full bibliography for 2019711--2019712.cif.'
_cod_database_code               2019711
_cod_database_fobs_code          2019711
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Br Br1 0.7416(3) 0.0000 0.2572(3) 0.0341(8) Uani d S 1 2
Br Br2 0.2646(3) 0.15623(13) 0.2299(2) 0.0354(8) Uani d . 1 1
Si Si1 0.4523(8) 0.0000 0.3378(6) 0.0178(12) Uani d S 1 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 0.0311(16) 0.0348(14) 0.0452(14) 0.000 0.0246(11) 0.000
Br2 0.0401(14) 0.0190(9) 0.0493(11) 0.0110(6) 0.0173(8) 0.0085(5)
Si1 0.021(3) 0.005(2) 0.029(2) 0.000 0.0108(19) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Br2 Si1 Br2 6 . 110.0(2)
Br2 Si1 Br1 6 . 110.16(14)
Br2 Si1 Br1 . . 110.16(14)
Br2 Si1 Si1 6 5_656 108.92(18)
Br2 Si1 Si1 . 5_656 108.92(18)
Br1 Si1 Si1 . 5_656 108.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Br1 Si1 . 2.188(5)
Br2 Si1 . 2.182(3)
Si1 Br2 6 2.182(3)
Si1 Si1 5_656 2.313(9)
