Comparative studies of the geometric and electronic properties of 1,1-disubstituted-2,3,4,5-tetraphenylsiloles and 1,1,2,2-tetramethyl-3,4,5,6-tetraphenyl-1,2-disila-3,5-cyclohexadiene
Xiaowei Zhan; Chad Risko; Alexander Korlyukov; Francis Sena; Tatiana V. Timofeeva; Mikhail Yu. Antipin; Stephen Barlow; Jean-Luc Brédas; Seth R. Marder; Journal of Materials Chemistry 16 (2006) 3814–; doi:10.1039/b605343b

data_7203422
_publ_section_title
;
 Comparative studies of the geometric and electronic properties of
 1,1-disubstituted-2,3,4,5-tetraphenylsiloles and
 1,1,2,2-tetramethyl-3,4,5,6-tetraphenyl-1,2-disila-3,5-cyclohexadiene
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3814
_journal_paper_doi               10.1039/b605343b
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C32 H32 Si2'
_chemical_formula_sum            'C32 H32 Si2'
_chemical_formula_weight         472.76
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.581(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.782(2)
_cell_length_b                   22.465(6)
_cell_length_c                   12.753(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     2763.4(11)
_computing_cell_refinement       'Siemens P3/PC (Siemens, 1989)'
_computing_data_collection       'Siemens P3/PC (Siemens, 1989)'
_computing_data_reduction        'Siemens P3/PC (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL PLUS 5 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL PLUS 5 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL PLUS 5 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL PLUS 5 (Sheldrick, 1998)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rebuild Syntex P2~1~/Siemens P3 four-circle diffractometer'
_diffrn_measurement_method       '\q/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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6412
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   I>2\s(I)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^+2.16P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                4454
_reflns_number_total             6066
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b605343b.txt
_cod_data_source_block           COMPOUND_IV
_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_cell_volume        2763.4(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7203422