1,1,1,4,4,4-Hexachloro-1,4-disilabutane
Mitzel, Norbert W.; Riede, Jürgen; Schmidbaur, Hubert; Acta Crystallographica Section C 53 (1997) 1335–1337; doi:10.1107/S0108270197005866

data_2006514
_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
;
\w 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/[\s^2^(Fo^2^)+(0.0267P)^2^+0.1264P] where P=(Fo^2^+2Fc^2^)/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