Hexaiododisilane
Jansen, M.; Friede, B.; Acta Crystallographica Section C 52 (1996) 1333–1334; doi:10.1107/S0108270196000820

data_2004953
_publ_contact_author
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Prof. Dr Martin Jansen
Institut f\"ur Anorganische Chemie der Universit\"at Bonn
Gerhard-Domagk-Strasse 1
53121 Bonn
Germany
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_publ_section_title
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 Hexaiododisilane
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_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 \w/2\q 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/[\s^2^(Fo^2^)+(0.0765P)^2^+10.7170P] where P=(Fo^2^+2Fc^2^)/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
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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 
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_cod_original_cell_volume        1351.8(4)
_cod_original_formula_sum        'Si2 I6'
_cod_database_code               2004953