#------------------------------------------------------------------------------
#$Date: 2022-04-22 18:45:44 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274635 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/43/7204392.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204392
loop_
_publ_author_name
'Claborn, Kacey'
'Kahr, Bart'
'Kaminsky, Werner'
_publ_section_title
;
 Calculations of optical properties of the tetraphenyl-X family of
 isomorphous crystals (X = C, Si, Ge, Sn, Pb)
;
_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         'C24 H20 Sn'
_chemical_formula_sum            'C24 H20 Sn'
_chemical_formula_weight         427.09
_chemical_name_common            Ph4Sn
_chemical_name_systematic        Ph4Sn
_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            2
_cell_length_a                   12.0680(4)
_cell_length_b                   12.0680(4)
_cell_length_c                   6.5570(3)
_cell_measurement_reflns_used    422
_cell_measurement_temperature    293(2)
_cell_volume                     954.94(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.042
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            960
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.7848
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_type   Sortav
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(8)
_refine_ls_extinction_coef       0.083(6)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    full-isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=3D1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0630P] where 
P=3D(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                784
_reflns_number_total             960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202304k.txt
_cod_data_source_block           Ph4Sn
_cod_depositor_comments
;

2019-01-03
Formula changed to be consistent with given Z value
                 miguel
;
_cod_original_formula_moiety     'C6 H5 Sn0.25'
_cod_original_formula_sum        'C6 H5 Sn0.25'
_cod_database_code               7204392
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y, x, -z'
'y, -x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C -0.0189(2) 0.1451(3) 0.1852(4) 0.0478(8) Uani 1 d . . .
C3 C 0.0539(3) 0.2333(3) 0.1674(5) 0.0552(8) Uani 1 d . . .
H3 H 0.118(3) 0.233(3) 0.070(7) 0.063(10) Uiso 1 d . . .
C4 C 0.0424(4) 0.3265(3) 0.2876(6) 0.0660(9) Uani 1 d . . .
H4 H 0.094(4) 0.379(4) 0.272(7) 0.091(14) Uiso 1 d . . .
C5 C -0.0419(4) 0.3342(3) 0.4257(6) 0.0669(10) Uani 1 d . . .
H5 H -0.048(4) 0.399(4) 0.505(6) 0.081(11) Uiso 1 d . . .
C6 C -0.1159(4) 0.2479(3) 0.4454(6) 0.0662(10) Uani 1 d . . .
H6 H -0.173(3) 0.252(3) 0.542(7) 0.072(12) Uiso 1 d . . .
C7 C -0.1043(4) 0.1540(4) 0.3264(7) 0.0565(9) Uani 1 d . . .
H7 H -0.159(3) 0.095(3) 0.338(5) 0.040(8) Uiso 1 d . . .
Sn1 Sn 0.0000 0.0000 0.0000 0.0445(2) Uani 1 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C2 0.0486(19) 0.0468(16) 0.0481(15) -0.0005(13) 0.0000(14) 0.0003(13)
C3 0.0572(19) 0.055(2) 0.0537(19) -0.0020(16) 0.0022(18) -0.0068(17)
C4 0.078(2) 0.052(2) 0.068(2) 0.0027(19) -0.006(2) -0.0128(18)
C5 0.083(3) 0.055(2) 0.063(2) -0.0106(17) -0.009(2) 0.014(2)
C6 0.064(2) 0.076(3) 0.058(2) -0.0039(18) 0.0090(17) 0.015(2)
C7 0.053(2) 0.059(2) 0.058(2) 0.0025(19) 0.0022(18) -0.0024(17)
Sn1 0.0424(2) 0.0424(2) 0.0487(3) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C7 117.8(3) . . ?
C3 C2 Sn1 120.9(2) . . ?
C7 C2 Sn1 121.3(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 117(2) . . ?
C2 C3 H3 122(2) . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 123(3) . . ?
C3 C4 H4 116(3) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 119(3) . . ?
C6 C5 H5 122(3) . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120(3) . . ?
C7 C6 H6 120(3) . . ?
C6 C7 C2 120.9(4) . . ?
C6 C7 H7 119(2) . . ?
C2 C7 H7 120(2) . . ?
C2 Sn1 C2 110.94(17) 7 8 ?
C2 Sn1 C2 108.74(8) 7 . ?
C2 Sn1 C2 108.74(8) 8 . ?
C2 Sn1 C2 108.74(8) 7 2 ?
C2 Sn1 C2 108.74(8) 8 2 ?
C2 Sn1 C2 110.94(17) . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C3 1.385(4) . ?
C2 C7 1.390(5) . ?
C2 Sn1 2.143(3) . ?
C3 C4 1.380(5) . ?
C3 H3 1.01(4) . ?
C4 C5 1.365(6) . ?
C4 H4 0.89(5) . ?
C5 C6 1.378(6) . ?
C5 H5 0.94(4) . ?
C6 C7 1.384(6) . ?
C6 H6 0.94(4) . ?
C7 H7 0.98(4) . ?
Sn1 C2 2.143(3) 7 ?
Sn1 C2 2.143(3) 8 ?
Sn1 C2 2.143(3) 2 ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-04-22T18:40:00+03:00
'Updated bibliographic information.'
