Calculations of optical properties of the tetraphenyl-X family of isomorphous crystals (X = C, Si, Ge, Sn, Pb)
Claborn, Kacey; Kahr, Bart; Kaminsky, Werner; CrystEngComm 4 (2002) 252–256; doi:10.1039/b202304k

data_7204394
_publ_section_title
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 Calculations of optical properties of the tetraphenyl-X family of
 isomorphous crystals (X = C, Si, Ge, Sn, Pb)
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_journal_coden_ASTM              CRECF4
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              252
_journal_page_last               256
_journal_paper_doi               10.1039/b202304k
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         'C6 H5 Si0.25'
_chemical_formula_sum            'C6 H5 Si0.25'
_chemical_formula_weight         84.12
_chemical_name_common            Ph4Si
_chemical_name_systematic        Ph4Si
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4476(9)
_cell_length_b                   11.4476(9)
_cell_length_c                   7.0644(6)
_cell_measurement_reflns_used    421
_cell_measurement_temperature    293(2)
_cell_volume                     925.77(13)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        DENZO
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            771
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9453
_exptl_absorpt_correction_type   HKL-Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.109
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       0.05(2)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    full-isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=3D1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0724P] where 
P=3D(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                660
_reflns_number_total             771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202304k.txt
_cod_data_source_block           Ph4Si
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
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_cod_database_code               7204394