#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:21:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179891 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018729.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_7018729
loop_
_publ_author_name
'Coffer, Philippa K.'
'Dillon, Keith B.'
'Howard, Judith A. K.'
'Yufit, Dmitry S.'
'Zorina, Natalia V.'
_publ_section_title
;
 Synthesis and characterisation of selected group 14 derivatives of the
 2,5-(CF(3))(2)C(6)H(3) (Ar) ligand.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4460
_journal_page_last               4468
_journal_paper_doi               10.1039/c2dt12369j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C24 H9 Br F18 Sn'
_chemical_formula_sum            'C24 H9 Br F18 Sn'
_chemical_formula_weight         837.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.743(2)
_cell_angle_beta                 94.800(2)
_cell_angle_gamma                112.731(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4168(5)
_cell_length_b                   9.7943(5)
_cell_length_c                   16.2617(8)
_cell_measurement_reflns_used    5487
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.35
_cell_volume                     1325.27(12)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Buker SMART CCD 1K'
_diffrn_measurement_method       ω-scan
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13418
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  0.8182
_exptl_absorpt_correction_T_min  0.3926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.815
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+3.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                4954
_reflns_number_total             5477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12369j.txt
_cod_data_source_block           12_s140
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1325.3(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.05262(3) -0.21537(3) -0.244914(15) 0.01608(10) Uani 1 1 d . . .
Br1 Br -0.12047(5) -0.42487(5) -0.18835(3) 0.02512(12) Uani 1 1 d . . .
C1 C 0.1414(5) -0.0052(4) -0.1416(2) 0.0189(7) Uani 1 1 d . . .
C2 C 0.0587(5) 0.0744(5) -0.1015(2) 0.0219(8) Uani 1 1 d . . .
C3 C 0.1338(5) 0.2085(5) -0.0342(3) 0.0251(8) Uani 1 1 d . . .
H3A H 0.0753 0.2609 -0.0086 0.030 Uiso 1 1 calc R . .
C4 C 0.2947(5) 0.2660(5) -0.0042(3) 0.0269(9) Uani 1 1 d . . .
H4A H 0.3464 0.3571 0.0419 0.032 Uiso 1 1 calc R . .
C5 C 0.3778(5) 0.1885(5) -0.0426(3) 0.0240(8) Uani 1 1 d . A .
C6 C 0.3036(5) 0.0553(4) -0.1100(2) 0.0198(7) Uani 1 1 d . . .
H6A H 0.3633 0.0040 -0.1352 0.024 Uiso 1 1 calc R . .
C7 C -0.1134(5) 0.0284(5) -0.1302(3) 0.0253(8) Uani 1 1 d . . .
C8 C 0.5519(6) 0.2480(5) -0.0112(3) 0.0315(10) Uani 1 1 d . . .
C9 C 0.2442(4) -0.2802(4) -0.2666(2) 0.0167(7) Uani 1 1 d . . .
C10 C 0.3772(4) -0.1967(4) -0.2971(2) 0.0182(7) Uani 1 1 d . . .
C11 C 0.4981(5) -0.2440(5) -0.3065(3) 0.0230(8) Uani 1 1 d . . .
H11A H 0.5868 -0.1855 -0.3273 0.028 Uiso 1 1 calc R . .
C12 C 0.4890(5) -0.3766(5) -0.2856(3) 0.0233(8) Uani 1 1 d . . .
H12A H 0.5714 -0.4091 -0.2916 0.028 Uiso 1 1 calc R . .
C13 C 0.3580(5) -0.4616(4) -0.2557(2) 0.0200(8) Uani 1 1 d . . .
C14 C 0.2371(4) -0.4142(4) -0.2464(2) 0.0181(7) Uani 1 1 d . . .
H14A H 0.1483 -0.4738 -0.2261 0.022 Uiso 1 1 calc R . .
C15 C 0.3993(5) -0.0511(5) -0.3218(3) 0.0215(8) Uani 1 1 d . . .
C16 C 0.3492(5) -0.6063(5) -0.2355(3) 0.0239(8) Uani 1 1 d . . .
C17 C -0.0806(4) -0.1986(4) -0.3537(2) 0.0170(7) Uani 1 1 d . . .
C18 C -0.1811(4) -0.3193(4) -0.4247(2) 0.0198(7) Uani 1 1 d . . .
C19 C -0.2663(5) -0.2912(5) -0.4887(3) 0.0251(8) Uani 1 1 d . . .
H19A H -0.3346 -0.3743 -0.5359 0.030 Uiso 1 1 calc R . .
C20 C -0.2520(5) -0.1431(5) -0.4839(3) 0.0251(8) Uani 1 1 d . . .
H20A H -0.3122 -0.1247 -0.5266 0.030 Uiso 1 1 calc R . .
C21 C -0.1484(5) -0.0219(5) -0.4156(2) 0.0210(8) Uani 1 1 d . B .
C22 C -0.0656(4) -0.0495(4) -0.3504(2) 0.0182(7) Uani 1 1 d . . .
H22A H 0.0018 0.0341 -0.3032 0.022 Uiso 1 1 calc R . .
C23 C -0.2024(5) -0.4832(5) -0.4367(3) 0.0232(8) Uani 1 1 d . . .
C24 C -0.1291(5) 0.1400(5) -0.4100(3) 0.0234(8) Uani 1 1 d . . .
F1 F -0.1873(3) 0.0420(3) -0.06410(17) 0.0335(6) Uani 1 1 d . . .
F2 F -0.1882(3) -0.1198(3) -0.17803(17) 0.0327(6) Uani 1 1 d . . .
F3 F -0.1402(3) 0.1141(3) -0.17856(18) 0.0352(6) Uani 1 1 d . . .
F4 F 0.6354(7) 0.2484(7) -0.0792(4) 0.0306(13) Uiso 0.50 1 d P A 1
F5 F 0.5970(7) 0.1702(6) 0.0336(4) 0.0307(12) Uiso 0.50 1 d P A 1
F6 F 0.6123(7) 0.3938(7) 0.0397(4) 0.0287(16) Uiso 0.50 1 d P A 1
F5A F 0.5656(8) 0.1876(7) 0.0593(5) 0.0414(15) Uiso 0.50 1 d P A 2
F4A F 0.6209(8) 0.1988(8) -0.0667(4) 0.0413(16) Uiso 0.50 1 d P A 2
F6A F 0.6250(8) 0.4008(8) 0.0177(5) 0.0365(19) Uiso 0.50 1 d P A 2
F7 F 0.5171(3) 0.0726(3) -0.26825(17) 0.0330(6) Uani 1 1 d . . .
F8 F 0.4316(3) -0.0570(3) -0.40083(17) 0.0340(6) Uani 1 1 d . . .
F9 F 0.2702(3) -0.0207(3) -0.32038(17) 0.0292(5) Uani 1 1 d . . .
F10 F 0.2232(3) -0.6752(3) -0.20374(19) 0.0345(6) Uani 1 1 d . . .
F11 F 0.3470(4) -0.7093(3) -0.30615(18) 0.0439(7) Uani 1 1 d . . .
F12 F 0.4744(3) -0.5810(3) -0.17836(18) 0.0343(6) Uani 1 1 d . . .
F13 F -0.0801(3) -0.4932(3) -0.39389(16) 0.0270(5) Uani 1 1 d . . .
F14 F -0.3302(3) -0.5664(3) -0.4095(2) 0.0392(7) Uani 1 1 d . . .
F15 F -0.2181(4) -0.5557(3) -0.51901(17) 0.0406(7) Uani 1 1 d . . .
F16 F -0.2669(7) 0.1535(6) -0.4052(4) 0.0306(11) Uiso 0.50 1 d P B 1
F17 F -0.0232(8) 0.2455(7) -0.3459(4) 0.0378(14) Uiso 0.50 1 d P B 1
F18 F -0.0972(8) 0.1745(6) -0.4860(4) 0.0258(13) Uiso 0.50 1 d P B 1
F16A F -0.2250(8) 0.1782(8) -0.3670(5) 0.0471(16) Uiso 0.50 1 d P B 2
F17A F 0.0192(7) 0.2450(6) -0.3708(4) 0.0291(12) Uiso 0.50 1 d P B 2
F18A F -0.1507(10) 0.1643(9) -0.4865(5) 0.052(2) Uiso 0.50 1 d P B 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_publ_flag
C17 Sn1 C1 111.35(14) y
C17 Sn1 C9 117.77(13) y
C1 Sn1 C9 108.13(14) y
C17 Sn1 Br1 109.46(10) y
C1 Sn1 Br1 107.00(10) y
C9 Sn1 Br1 102.30(10) y
C2 C1 C6 117.0(3) y
C2 C1 Sn1 128.7(3) y
C6 C1 Sn1 114.3(3) y
C3 C2 C1 121.6(4) y
C3 C2 C7 114.9(4) y
C1 C2 C7 123.4(4) y
C2 C3 C4 120.2(4) y
C2 C3 H3A 119.9 ?
C4 C3 H3A 119.9 ?
C5 C4 C3 119.0(4) y
C5 C4 H4A 120.5 ?
C3 C4 H4A 120.5 ?
C4 C5 C6 121.1(4) y
C4 C5 C8 120.0(4) y
C6 C5 C8 118.9(4) y
C5 C6 C1 121.1(4) y
C5 C6 H6A 119.4 ?
C1 C6 H6A 119.4 ?
F1 C7 F3 106.7(3) y
F1 C7 F2 106.3(3) y
F3 C7 F2 106.4(3) y
F1 C7 C2 112.4(3) y
F3 C7 C2 112.4(3) y
F2 C7 C2 112.2(3) y
F4A C8 F5 84.0(5) ?
F4A C8 F6A 109.7(6) ?
F5 C8 F6A 116.0(5) ?
F4A C8 F6 123.6(6) ?
F5 C8 F6 105.1(5) ?
F6A C8 F6 17.1(4) ?
F4A C8 F4 22.5(4) ?
F5 C8 F4 103.7(5) ?
F6A C8 F4 91.0(5) ?
F6 C8 F4 106.9(5) ?
F4A C8 F5A 107.5(6) ?
F5 C8 F5A 23.5(3) ?
F6A C8 F5A 107.3(5) ?
F6 C8 F5A 92.4(5) ?
F4 C8 F5A 126.8(5) ?
F4A C8 C5 113.0(4) ?
F5 C8 C5 116.4(4) ?
F6A C8 C5 113.9(5) ?
F6 C8 C5 111.6(4) ?
F4 C8 C5 112.3(4) ?
F5A C8 C5 105.0(4) ?
C14 C9 C10 117.4(3) y
C14 C9 Sn1 117.3(3) y
C10 C9 Sn1 125.3(3) y
C11 C10 C9 121.6(4) y
C11 C10 C15 115.5(3) y
C9 C10 C15 122.8(3) y
C12 C11 C10 120.0(4) y
C12 C11 H11A 120.0 ?
C10 C11 H11A 120.0 ?
C11 C12 C13 119.4(4) y
C11 C12 H12A 120.3 ?
C13 C12 H12A 120.3 ?
C12 C13 C14 120.5(4) y
C12 C13 C16 118.4(4) y
C14 C13 C16 121.1(4) y
C13 C14 C9 121.1(4) y
C13 C14 H14A 119.5 ?
C9 C14 H14A 119.5 ?
F7 C15 F8 106.8(3) y
F7 C15 F9 106.1(3) y
F8 C15 F9 106.7(3) y
F7 C15 C10 112.0(3) y
F8 C15 C10 112.3(3) y
F9 C15 C10 112.5(3) y
F10 C16 F12 106.7(3) y
F10 C16 F11 107.0(3) y
F12 C16 F11 106.0(3) y
F10 C16 C13 113.7(3) y
F12 C16 C13 112.1(3) y
F11 C16 C13 110.9(3) y
C22 C17 C18 117.8(3) y
C22 C17 Sn1 114.7(3) y
C18 C17 Sn1 127.5(3) y
C19 C18 C17 120.9(4) y
C19 C18 C23 116.6(3) y
C17 C18 C23 122.5(3) y
C20 C19 C18 120.7(4) y
C20 C19 H19A 119.7 ?
C18 C19 H19A 119.7 ?
C19 C20 C21 119.0(4) y
C19 C20 H20A 120.5 ?
C21 C20 H20A 120.5 ?
C20 C21 C22 120.6(4) y
C20 C21 C24 119.8(4) y
C22 C21 C24 119.5(3) y
C21 C22 C17 121.0(3) y
C21 C22 H22A 119.5 ?
C17 C22 H22A 119.5 ?
F15 C23 F14 106.6(3) y
F15 C23 F13 106.3(3) y
F14 C23 F13 106.8(3) y
F15 C23 C18 112.0(3) y
F14 C23 C18 112.2(3) y
F13 C23 C18 112.4(3) y
F16A C24 F17 83.0(5) ?
F16A C24 F18A 106.7(6) ?
F17 C24 F18A 121.8(5) ?
F16A C24 F16 28.0(3) ?
F17 C24 F16 108.0(5) ?
F18A C24 F16 82.8(5) ?
F16A C24 F17A 106.9(5) ?
F17 C24 F17A 25.5(3) ?
F18A C24 F17A 105.2(5) ?
F16 C24 F17A 128.5(5) ?
F16A C24 F18 123.7(5) ?
F17 C24 F18 109.8(5) ?
F18A C24 F18 20.0(4) ?
F16 C24 F18 102.1(4) ?
F17A C24 F18 88.8(4) ?
F16A C24 C21 112.9(4) ?
F17 C24 C21 114.8(4) ?
F18A C24 C21 113.1(5) ?
F16 C24 C21 111.3(4) ?
F17A C24 C21 111.4(4) ?
F18 C24 C21 110.1(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C17 2.155(4) y
Sn1 C1 2.161(4) y
Sn1 C9 2.162(4) y
Sn1 Br1 2.4924(5) y
C1 C2 1.404(5) y
C1 C6 1.408(5) y
C2 C3 1.394(6) y
C2 C7 1.504(6) y
C3 C4 1.395(6) y
C3 H3A 0.9500 ?
C4 C5 1.382(6) y
C4 H4A 0.9500 ?
C5 C6 1.388(5) y
C5 C8 1.510(6) y
C6 H6A 0.9500 ?
C7 F1 1.339(5) y
C7 F3 1.345(5) y
C7 F2 1.352(5) y
C8 F4A 1.271(8) ?
C8 F5 1.318(7) ?
C8 F6A 1.332(8) ?
C8 F6 1.349(8) ?
C8 F4 1.408(8) ?
C8 F5A 1.420(8) ?
C9 C14 1.400(5) y
C9 C10 1.406(5) y
C10 C11 1.393(6) y
C10 C15 1.508(5) y
C11 C12 1.387(6) y
C11 H11A 0.9500 ?
C12 C13 1.391(6) y
C12 H12A 0.9500 ?
C13 C14 1.394(5) y
C13 C16 1.497(5) y
C14 H14A 0.9500 ?
C15 F7 1.338(5) y
C15 F8 1.340(5) y
C15 F9 1.359(5) y
C16 F10 1.330(5) y
C16 F12 1.343(5) y
C16 F11 1.344(5) y
C17 C22 1.400(5) y
C17 C18 1.406(5) y
C18 C19 1.399(6) y
C18 C23 1.504(6) y
C19 C20 1.388(6) y
C19 H19A 0.9500 ?
C20 C21 1.391(6) y
C20 H20A 0.9500 ?
C21 C22 1.398(5) y
C21 C24 1.505(5) y
C22 H22A 0.9500 ?
C23 F15 1.336(5) y
C23 F14 1.341(5) y
C23 F13 1.343(5) y
C24 F16A 1.302(8) ?
C24 F17 1.305(7) ?
C24 F18A 1.330(9) ?
C24 F16 1.361(7) ?
C24 F17A 1.366(7) ?
C24 F18 1.378(7) ?
