#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004953.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_2004953
loop_
_publ_author_name
'Jansen, M.'
'Friede, B.'
_publ_contact_author
;
Prof. Dr Martin Jansen
Institut für Anorganische Chemie der Universität Bonn
Gerhard-Domagk-Strasse 1
53121 Bonn
Germany
;
_publ_section_title
;
 Hexaiododisilane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1333
_journal_page_last               1334
_journal_paper_doi               10.1107/S0108270196000820
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'I6 Si2'
_chemical_formula_weight         817.58
_chemical_melting_point          523
_chemical_name_common            Hexaiododisilane
_chemical_name_systematic        Hexaiododisilane
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.702(2)
_cell_length_b                   12.498(2)
_cell_length_c                   7.8940(10)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      0
_cell_volume                     1351.8(3)
_computing_cell_refinement       'CAD4 Software: CELDIM'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD4 Software: CADSHELL'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'variable ω/2θ scans'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3665
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.907
_exptl_absorpt_correction_T_max  0.0754
_exptl_absorpt_correction_T_min  0.0249
_exptl_absorpt_correction_type   'numeric (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.017
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.745
_refine_diff_density_min         -2.225
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_method     'SHELXL-93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.232
_refine_ls_goodness_of_fit_obs   1.306
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.232
_refine_ls_restrained_S_obs      1.306
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_obs          0.0608
_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)+(0.0765P)²+10.7170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1712
_refine_ls_wR_factor_obs         0.1650
_reflns_number_total             1964
_cod_data_source_file            br1117.cif
_cod_data_source_block           Si2I6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0765P)^2^+10.7170P] 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^)+(0.0765P)^2^+10.7170P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1351.8(4)
_cod_original_formula_sum        'Si2 I6'
_cod_database_code               2004953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
I1 0.0628(5) 0.0421(4) 0.0631(5) -0.0157(3) -0.0068(3) -0.0068(3)
I2 0.0588(4) 0.0402(4) 0.0706(5) 0.0135(3) -0.0044(3) 0.0114(3)
I3 0.0511(6) 0.0627(6) 0.0522(5) 0.000 0.0147(4) 0.000
I4 0.0492(5) 0.0626(6) 0.0500(5) 0.000 0.0122(4) 0.000
Si1 0.042(2) 0.0287(14) 0.0343(14) 0.000 0.0004(12) 0.000
Si2 0.0377(15) 0.0276(13) 0.0365(14) 0.000 -0.0024(11) 0.000
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_refinement_flags
_atom_site_type_symbol
I1 1 .24321(5) .41001(5) .11088(10) .0560(3) Uani d . I
I2 1 .00717(5) .41080(5) -0.27616(10) .0565(3) Uani d . I
I3 1 -.00093(6) .2500 .22388(13) .0553(3) Uani d S I
I4 1 .24813(6) .2500 -0.39933(12) .0539(3) Uani d S I
Si1 1 .1479(2) .2500 .0569(4) .0349(6) Uani d S Si
Si2 1 .1019(2) .2500 -0.2264(4) .0339(6) Uani d S Si
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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
Si2 Si1 I1 . 7_565 108.37(10) yes
Si2 Si1 I1 . . 108.37(10) yes
I1 Si1 I1 7_565 . 111.01(13) yes
Si2 Si1 I3 . . 107.2(2) yes
I1 Si1 I3 7_565 . 110.88(9) yes
I1 Si1 I3 . . 110.88(9) yes
Si1 Si2 I4 . . 108.5(2) yes
Si1 Si2 I2 . 7_565 107.50(10) yes
I4 Si2 I2 . 7_565 110.57(9) yes
Si1 Si2 I2 . . 107.50(10) yes
I4 Si2 I2 . . 110.57(9) yes
I2 Si2 I2 7_565 . 112.00(13) yes
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 I1 . 2.427(2) yes
Si2 I2 . 2.425(2) yes
Si1 I3 . 2.428(3) yes
Si2 I4 . 2.424(3) yes
Si1 Si2 . 2.323(4) yes
Si1 I1 7_565 2.427(2) yes
Si2 I2 7_565 2.424(2) yes
