(<i>Z</i>,<i>Z</i>)-1,4-Diiodo-1,4-bis(trimethylsilyl)buta-1,3-diene
Bats, Jan W.; Urschel, Birgit; Müller, Thomas; Acta Crystallographica Section E 64 (2008) o2235–; doi:10.1107/S160053680803482X

data_2220006
_publ_section_title
;
 (<i>Z</i>,<i>Z</i>)-1,4-Diiodo-1,4-bis(trimethylsilyl)buta-1,3-diene
;
_journal_coeditor_code           SU2074
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2235
_journal_paper_doi               10.1107/S160053680803482X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H20 I2 Si2'
_chemical_formula_moiety         'C10 H20 I2 Si2'
_chemical_formula_sum            'C10 H20 I2 Si2'
_chemical_formula_weight         450.24
_chemical_name_systematic
;
(<i>Z</i>,<i>Z</i>)-1,4-Diiodo-1,4-bis(trimethylsilyl)buta-1,3-diene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.027(13)
_cell_angle_beta                 90.555(17)
_cell_angle_gamma                90.99(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3553(17)
_cell_length_b                   11.502(2)
_cell_length_c                   11.698(2)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     832.9(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      155(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15331
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         325
_exptl_absorpt_coefficient_mu    3.892
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.938
_refine_ls_extinction_coef       0.0130(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         5837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                5272
_reflns_number_total             5837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2074.cif
_cod_data_source_block           I
_cod_database_code               2220006
_cod_database_fobs_code          2220006