#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009848.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_2009848
loop_
_publ_author_name
'Smith, F.E.'
'Khoo, L.E.'
'Hynes, R.C.'
'Zhang, Y.Z.'
'Eng, G.'
_publ_section_title
;
 Tetrakis[m-(trifluoromethyl)phenyl]tin(IV)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1046
_journal_page_last               1049
_journal_paper_doi               10.1107/S0108270193011825
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C28 H16 F12 Sn1'
_chemical_formula_sum            'C28 H16 F12 Sn'
_chemical_formula_weight         699.10
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.3167(13)
_cell_length_b                   17.3167(13)
_cell_length_c                   8.8439(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      50
_cell_measurement_theta_min      45
_cell_volume                     2652.0(3)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1628
_diffrn_reflns_theta_max         49.9
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         '3: (800),(0,-8,0),(004)'
_exptl_absorpt_coefficient_mu    8.80
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   '\y scans (Phillips, North & Mathews, 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       'thin flake'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.48(5)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     148
_refine_ls_number_reflns         638
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.071
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'counting statistics'
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          638
_reflns_number_total             676
_reflns_observed_criterion       I>2.5\sI
_cod_data_source_file            cd1031.cif
_cod_data_source_block           cd1031_structure_1_of_1
_cod_original_cell_volume        2652.0(2)
_cod_original_formula_sum        'C28 H16 F12 Sn1'
_cod_database_code               2009848
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn .5000 .7500 .1250 1.0
C(1) .5599(3) .6666(3) -.0104(6) 1.0
C(2) .5964(3) .6854(3) -.1458(6) 1.0
C(3) .6356(3) .6297(3) -.2278(6) 1.0
C(4) .6387(3) .5545(3) -.1756(7) 1.0
C(5) .6035(3) .5350(3) -.0408(7) 1.0
C(6) .5643(3) .5910(3) .0427(6) 1.0
C(7) .6727(4) .6498(4) -.3722(7) 1.0
F(1) .7314(2) .60520(19) -.4126(6) 0.435
F(2) .6989(3) .72462(13) -.3779(6) 0.435
F(3) .62258(17) .6477(3) -.4999(6) 0.435
F(4) .62243(19) .6795(3) -.4612(8) 0.391
F(5) .7334(3) .6973(3) -.3538(7) 0.391
F(6) .7031(4) .58451(12) -.4413(8) 0.391
F(7) .6495(6) .6008(4) -.4804(15) 0.174
F(8) .7537(3) .6429(6) -.3733(14) 0.174
F(9) .6581(6) .7208(3) -.4135(14) 0.174
H(2) .594 .745 -.186 1.0
H(4) .667 .510 -.241 1.0
H(5) .606 .477 .005 1.0
H(6) .539 .578 .152 1.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) Sn C(1)' 108.19(17)
Sn C(1) C(2) 122.8(4)
C(2) C(1) C(6) 119.0(5)
C(2) C(3) C(4) 120.1(5)
C(4) C(3) C(7) 119.7(5)
C(4) C(5) C(6) 120.1(5)
C(3) C(7) F(1) 115.5(5)
C(3) C(7) F(3) 114.5(5)
C(3) C(7) F(5) 112.4(5)
C(3) C(7) F(7) 109.8(7)
C(3) C(7) F(9) 112.4(7)
F(1) C(7) F(3) 103.8(5)
F(4) C(7) F(5) 111.1(6)
F(5) C(7) F(6) 104.8(5)
F(7) C(7) F(9) 109.7(8)
C(1) Sn C(1)" 112.06(18)
Sn C(1) C(6) 118.1(4)
C(1) C(2) C(3) 120.6(5)
C(2) C(3) C(7) 120.2(5)
C(3) C(4) C(5) 120.1(5)
C(1) C(6) C(5) 120.0(5)
C(3) C(7) F(2) 113.6(5)
C(3) C(7) F(4) 109.3(5)
C(3) C(7) F(6) 110.7(5)
C(3) C(7) F(8) 114.9(7)
F(1) C(7) F(2) 106.7(5)
F(2) C(7) F(3) 101.4(5)
F(4) C(7) F(6) 108.3(6)
F(7) C(7) F(8) 103.9(8)
F(8) C(7) F(9) 105.7(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sn C(1) 2.143(5)
C(1) C(6) 1.394(7)
C(3) C(4) 1.381(7)
C(4) C(5) 1.381(8)
C(7) F(1) 1.326(8)
C(7) F(3) 1.425(8)
C(7) F(5) 1.343(8)
C(7) F(7) 1.341(12)
C(7) F(9) 1.307(9)
C(1) C(2) 1.392(7)
C(2) C(3) 1.385(7)
C(3) C(7) 1.472(8)
C(5) C(6) 1.395(8)
C(7) F(2) 1.373(7)
C(7) F(4) 1.281(8)
C(7) F(6) 1.389(8)
C(7) F(8) 1.408(8)
