#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006514.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_2006514
loop_
_publ_author_name
'Mitzel, Norbert W.'
'Riede, Jürgen'
'Schmidbaur, Hubert'
_publ_section_title
;
 1,1,1,4,4,4-Hexachloro-1,4-disilabutane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1335
_journal_page_last               1337
_journal_paper_doi               10.1107/S0108270197005866
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     Cl3Si-CH2-CH2-SiCl3
_chemical_formula_sum            'C2 H4 Cl6 Si2'
_chemical_formula_weight         296.93
_chemical_melting_point          24
_chemical_name_common            Bis(trichlorosilyl)ethane
_chemical_name_systematic
;
 1,1,1,4,4,4-Hexachloro-1,4-disilabutane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2310(10)
_cell_length_b                   9.4470(10)
_cell_length_c                   9.3940(10)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    205(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      18
_cell_volume                     552.52(12)
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method
;
ω scans
;
_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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1259
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.171
_refine_ls_extinction_coef       0.058(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.355
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_obs          .0190
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0267P)²+0.1264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0619
_refine_ls_wR_factor_obs         .0500
_reflns_number_observed          1085
_reflns_number_total             1190
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ln1006.cif
_cod_data_source_block           micl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-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
Si1 .0283(2) .0229(2) .0226(2) .00045(14) .00101(14) -.00108(14)
C1 .0312(8) .0327(8) .0312(7) .0003(6) -.0015(6) -.0084(6)
Cl1 .0462(2) .0280(2) .0511(2) -.0057(2) .0059(2) .0076(2)
Cl2 .0303(2) .0453(2) .0467(2) .0030(2) .0070(2) -.0037(2)
Cl3 .0497(2) .0478(3) .0273(2) .0026(2) -.0065(2) .00629(15)
loop_
_atom_site_label
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Si1 .13535(6) .84311(4) .34415(4) .02462(12) Uani d . 1 . Si
C1 .1158(2) .9797(2) .4837(2) .0318(3) Uani d . 1 . C
Cl1 -.00340(7) .65955(4) .40238(5) .04163(14) Uani d . 1 . Cl
Cl2 .44841(6) .80479(5) .30693(5) .04061(14) Uani d . 1 . Cl
Cl3 -.01416(7) .90569(5) .15966(4) .04180(14) Uani d . 1 . Cl
H1 .202(4) 1.057(3) .456(2) .057(6) Uiso d . 1 . H
H2 .193(3) .946(2) .568(2) .043(5) Uiso d . 1 . 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'
Cl Cl 0.1484 0.1585 '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
C1 Si1 Cl1 . 111.44(6) y
C1 Si1 Cl2 . 109.80(5) y
C1 Si1 Cl3 . 111.27(6) y
Cl1 Si1 Cl2 . 108.55(3) y
Cl1 Si1 Cl3 . 107.17(3) y
Cl2 Si1 Cl3 . 108.50(3) y
C1 C1 Si1 3_576 113.93(13) y
C1 C1 H1 3_576 114.2(14) ?
Si1 C1 H1 . 106.5(13) ?
C1 C1 H2 3_576 111.4(12) ?
Si1 C1 H2 . 107.6(12) ?
H1 C1 H2 . 102.5(17) ?
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
Si1 C1 . 1.8469(15) y
C1 C1 3_576 1.536(3) y
Si1 Cl1 . 2.0229(6) y
Si1 Cl2 . 2.0283(6) y
Si1 Cl3 . 2.0225(6) y
C1 H1 . .95(2) n
C1 H2 . .96(2) n
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_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 Si1 C1 C1 3_576 -61.7(2) y
Cl2 Si1 C1 C1 3_576 177.96(14) y
Cl3 Si1 C1 C1 3_576 57.8(2) y
