#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004707.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2004707
loop_
_publ_author_name
'Mitzel, N. W.'
'Riede, J.'
'Schmidbaur, H.'
_publ_section_title
;
 1,4-Dibromo-1,4-disilabutane
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              980
_journal_page_last               982
_journal_paper_doi               10.1107/S010827019501451X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C2 H8 Br2 Si2'
_chemical_formula_weight         248.08
_chemical_name_systematic
;
1,4-Dibromo-1,4-disilabutane
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1040(10)
_cell_length_b                   9.9750(10)
_cell_length_c                   9.986(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    195(3)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      15
_cell_volume                     807.2(2)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1989)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      195(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method
;
ω-θ scans with ω scan width (1.0 + 0.35 tanθ)°
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  '0.202 (on 4 reflections only)'
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            884
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.231
_exptl_absorpt_correction_T_max  0.039
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type
;
empirical, \y scans (North, Philips & Matthews, 1968) and \DF (DIFABS;
Walker & Stuart, 1983)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.437
_refine_ls_extinction_coef       0.0009(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.168
_refine_ls_goodness_of_fit_obs   1.243
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_restrained_S_obs      1.243
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_obs          0.0315
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0357P)²+0.1370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0779
_refine_ls_wR_factor_obs         0.0676
_reflns_number_observed          699
_reflns_number_total             880
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1041.cif
_cod_data_source_block           brom
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.1370P] where P=(Fo^2^+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^)+(0.0357P)^2^+0.1370P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004707
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Br 0.0369(3) 0.0359(3) 0.0331(2) 0.0026(2) -0.0018(2) -0.0021(2)
Si 0.0237(5) 0.0201(5) 0.0345(5) 0.0012(4) 0.0004(4) 0.0027(4)
C 0.025(2) 0.028(2) 0.035(2) 0.002(2) 0.005(2) 0.004(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_type_symbol
Br 1 .02221(5) .41173(4) .83016(4) .0353(2) Uani d Br
Si 1 .03694(12) .31442(11) .62877(11) .0261(3) Uani d Si
C 1 .0706(5) .4484(4) .5031(4) .0292(8) Uani d C
H1 1 -0.104(5) .250(4) .611(4) .038(11) Uiso d H
H2 1 .156(5) .220(4) .640(3) .036(11) Uiso d H
H3 1 .084(6) .408(4) .414(5) .045(13) Uiso d H
H4 1 .174(6) .492(4) .520(4) .050(13) Uiso d H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
C Si Br . 107.68(14) y
C C Si 5_566 113.6(4) y
C Si H1 . 112.8(16) y
Br Si H1 . 106.5(15) y
Br Si H2 . 105.4(14) y
C Si H2 . 116.9(15) y
H1 Si H2 . 107.(2) ?
C C H3 5_566 108.(3) ?
C C H4 5_566 111.(3) ?
Si C H3 . 110.(2) ?
Si C H4 . 110.(2) ?
H3 C H4 . 104.(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br Si . 2.2362(12) y
Si C . 1.853(4) y
C C 5_566 1.541(8) y
Si H1 . 1.32(4) y
Si H2 . 1.36(4) y
C H3 . 0.99(5) ?
C H4 . 0.96(5) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Br Si C C . . 5_566 -61.7(5) y
Si C C Si 5_566 5_566 . 180 y
