#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004162
loop_
_publ_author_name
'Ng, S. W.'
_publ_section_title
;
 Rhombohedral Chlorotriphenyltin
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2292
_journal_page_last               2293
_journal_paper_doi               10.1107/S0108270195006998
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H15 Cl Sn'
_chemical_formula_weight         385.44
_chemical_name_common            chlorotriphenyltin
_chemical_name_systematic
;
 chlorotriphenyltin
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   24.4935(4)
_cell_length_b                   24.4935(4)
_cell_length_c                   19.1219(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     9934.9(4)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4189
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   '\y scans (Xtal3.0; Hall & Stewart, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       cube
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_hydrogen_treatment
'H-atoms were located and refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_obs          0.0344
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0447P)^2^ + 6.3034P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0871
_refine_ls_wR_factor_obs         0.0766
_reflns_number_observed          2853
_reflns_number_total             3887
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1190.cif
_cod_data_source_block           ipt145
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C18 H15 Cl1 Sn'
_cod_database_code               2004162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Sn1 1 .35981(2) .28419(2) .61695(2) .06046(12) Uani d . Sn
Cl1 1 .38740(8) .38490(6) .57433(8) .0994(4) Uani d . Cl
C1 1 .3657(2) .2333(2) .5305(2) .0548(9) Uani d . C
C2 1 .4041(2) .2074(2) .5349(2) .0592(10) Uani d . C
C3 1 .4066(3) .1709(2) .4814(3) .0760(14) Uani d . C
C4 1 .3707(3) .1599(3) .4233(3) .086(2) Uani d . C
C5 1 .3326(3) .1849(3) .4172(3) .094(2) Uani d . C
C6 1 .3302(3) .2218(3) .4702(3) .0803(15) Uani d . C
C7 1 .4288(2) .3000(2) .6938(2) .0610(10) Uani d . C
C8 1 .4919(3) .3312(2) .6781(3) .087(2) Uani d . C
C9 1 .5361(3) .3395(3) .7280(4) .104(2) Uani d . C
C10 1 .5166(3) .3166(3) .7940(4) .100(2) Uani d . C
C11 1 .4551(3) .2855(2) .8106(3) .0826(15) Uani d . C
C12 1 .4111(3) .2769(2) .7606(2) .0674(12) Uani d . C
C13 1 .2690(2) .2469(2) .6608(2) .0613(10) Uani d . C
C14 1 .2566(3) .2804(3) .7119(3) .0780(13) Uani d . C
C15 1 .1982(3) .2536(4) .7438(3) .093(2) Uani d . C
C16 1 .1525(3) .1940(4) .7256(3) .094(2) Uani d . C
C17 1 .1633(3) .1608(3) .6763(3) .090(2) Uani d . C
C18 1 .2210(2) .1872(2) .6437(3) .0733(13) Uani d . C
H2 1 .4305(17) .2173(16) .5728(19) .049(10) Uiso d . H
H3 1 .432(2) .157(2) .484(2) .071(14) Uiso d . H
H4 1 .373(3) .137(3) .388(3) .12(2) Uiso d . H
H5 1 .316(2) .183(3) .385(3) .088(18) Uiso d . H
H6 1 .3084(19) .238(2) .469(2) .063(13) Uiso d . H
H8 1 .508(2) .352(2) .636(3) .093(16) Uiso d . H
H9 1 .578(3) .362(3) .716(3) .15(3) Uiso d . H
H10 1 .541(2) .323(2) .826(3) .080(16) Uiso d . H
H11 1 .438(2) .268(2) .856(3) .084(15) Uiso d . H
H12 1 .3709(18) .2590(18) .772(2) .053(12) Uiso d . H
H14 1 .289(2) .319(2) .725(2) .077(15) Uiso d . H
H15 1 .198(3) .282(2) .778(3) .103(18) Uiso d . H
H16 1 .113(2) .178(2) .746(3) .093(17) Uiso d . H
H17 1 .132(3) .118(3) .657(3) .12(2) Uiso d . H
H18 1 .2262(19) .1624(19) .611(2) .069(13) Uiso d . H
Sn2 1 .6667 .3333 .47166(3) .05609(15) Uani d S Sn
Cl2 1 .6667 .3333 .59582(11) .0913(7) Uani d S Cl
C19 1 .6239(2) .2369(2) .4450(2) .0534(9) Uani d . C
C20 1 .5680(2) .2074(2) .4074(2) .0647(11) Uani d . C
C21 1 .5391(2) .1441(2) .3919(3) .0751(13) Uani d . C
C22 1 .5659(3) .1096(2) .4138(3) .0804(14) Uani d . C
C23 1 .6214(3) .1380(3) .4502(3) .083(2) Uani d . C
C24 1 .6504(2) .2012(2) .4658(2) .0685(12) Uani d . C
H20 1 .549(2) .232(2) .394(2) .080(14) Uiso d . H
H21 1 .500(2) .122(2) .365(2) .089(15) Uiso d . H
H22 1 .545(2) .067(2) .403(2) .088(15) Uiso d . H
H23 1 .639(2) .122(2) .463(3) .084(18) Uiso d . H
H24 1 .689(2) .2207(19) .489(2) .070(13) Uiso d . H
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 Sn1 C1 . . 115.0(2) yes
C13 Sn1 C7 . . 112.0(2) yes
C1 Sn1 C7 . . 111.5(2) yes
C13 Sn1 Cl1 . . 106.22(12) yes
C1 Sn1 Cl1 . . 106.13(11) yes
C7 Sn1 Cl1 . . 105.27(11) yes
C2 C1 C6 . . 117.4(4) yes
C2 C1 Sn1 . . 119.1(3) yes
C6 C1 Sn1 . . 123.3(3) yes
C1 C2 C3 . . 121.0(4) no
C4 C3 C2 . . 120.1(5) no
C5 C4 C3 . . 120.4(5) no
C4 C5 C6 . . 119.9(6) no
C5 C6 C1 . . 121.1(5) no
C8 C7 C12 . . 117.9(4) yes
C8 C7 Sn1 . . 121.4(3) yes
C12 C7 Sn1 . . 120.6(3) yes
C7 C8 C9 . . 120.9(5) no
C10 C9 C8 . . 119.3(6) no
C11 C10 C9 . . 120.9(6) no
C10 C11 C12 . . 119.6(5) no
C11 C12 C7 . . 121.4(5) no
C18 C13 C14 . . 117.6(4) yes
C18 C13 Sn1 . . 121.3(3) yes
C14 C13 Sn1 . . 120.9(4) yes
C15 C14 C13 . . 120.3(6) no
C16 C15 C14 . . 119.7(6) no
C17 C16 C15 . . 121.1(6) no
C16 C17 C18 . . 119.8(6) no
C17 C18 C13 . . 121.5(5) no
C19 Sn2 C19 . 2_655 114.36(8) yes
C19 Sn2 C19 . 3_665 114.36(8) no
C19 Sn2 C19 2_655 3_665 114.36(8) no
C19 Sn2 Cl2 . . 103.97(10) yes
C19 Sn2 Cl2 2_655 . 103.97(10) no
C19 Sn2 Cl2 3_665 . 103.97(10) no
C24 C19 C20 . . 118.2(4) yes
C24 C19 Sn2 . . 120.7(3) yes
C20 C19 Sn2 . . 121.1(3) yes
C21 C20 C19 . . 121.1(4) no
C22 C21 C20 . . 119.6(5) no
C23 C22 C21 . . 120.3(5) no
C22 C23 C24 . . 120.3(5) no
C23 C24 C19 . . 120.5(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C13 . 2.109(4) yes
Sn1 C1 . 2.118(4) yes
Sn1 C7 . 2.124(4) yes
Sn1 Cl1 . 2.3535(12) yes
C1 C2 . 1.376(5) no
C1 C6 . 1.384(6) no
C2 C3 . 1.379(6) no
C3 C4 . 1.356(7) no
C4 C5 . 1.352(8) no
C5 C6 . 1.379(8) no
C7 C8 . 1.372(6) no
C7 C12 . 1.377(6) no
C8 C9 . 1.381(8) no
C9 C10 . 1.367(9) no
C10 C11 . 1.343(8) no
C11 C12 . 1.375(7) no
C13 C18 . 1.383(6) no
C13 C14 . 1.404(6) no
C14 C15 . 1.382(8) no
C15 C16 . 1.367(9) no
C16 C17 . 1.356(8) no
C17 C18 . 1.373(7) no
Sn2 C19 . 2.112(4) yes
Sn2 C19 2_655 2.112(4) no
Sn2 C19 3_665 2.112(4) no
Sn2 Cl2 . 2.374(2) yes
C19 C24 . 1.384(6) no
C19 C20 . 1.388(6) no
C20 C21 . 1.375(6) no
C21 C22 . 1.368(7) no
C22 C23 . 1.366(8) no
C23 C24 . 1.375(7) no
