#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008850.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_7008850
loop_
_publ_author_name
'Jones, Jamie N.'
'Moore, Jennifer A.'
'Cowley, Alan H.'
'Macdonald, Charles L. B.'
_publ_section_title
;
 Group 14 triple-decker cations.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3846
_journal_page_last               3851
_journal_paper_doi               10.1039/b510337a
_journal_year                    2005
_chemical_formula_moiety         'C24 B F20, C10 H15, 2 (C10 H15 Sn)'
_chemical_formula_sum            'C54 H45 B F20 Sn2'
_chemical_formula_weight         1322.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the .cif file
created by SHELXTL Ver. 6.10
;
_cell_angle_alpha                90
_cell_angle_beta                 114.259(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.138(5)
_cell_length_b                   14.955(5)
_cell_length_c                   17.097(5)
_cell_measurement_temperature    123(2)
_cell_volume                     5161(3)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26112
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0270P)²+23.6892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                4894
_reflns_number_total             5869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510337a.txt
_cod_data_source_block           Compound_3
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.26395(19) 0.9291(3) 0.7346(3) 0.0329(9) Uani 1 1 d . . .
C2 C 0.24727(19) 0.9087(3) 0.6475(3) 0.0337(8) Uani 1 1 d . . .
C3 C 0.27246(19) 0.9795(3) 0.6125(2) 0.0311(8) Uani 1 1 d . . .
C4 C 0.30272(17) 1.0442(2) 0.6782(2) 0.0292(8) Uani 1 1 d . . .
C5 C 0.29877(18) 1.0120(3) 0.7545(2) 0.0305(8) Uani 1 1 d . . .
C6 C 0.49077(19) 0.8350(3) 0.7051(2) 0.0293(8) Uani 1 1 d . . .
C7 C 0.48451(18) 0.9260(2) 0.6769(2) 0.0264(8) Uani 1 1 d . . .
C8 C 0.5000 0.9828(3) 0.7500 0.0242(10) Uani 1 2 d S . .
C9 C 0.44516(17) 0.4885(2) 0.7594(2) 0.0264(8) Uani 1 1 d . . .
C10 C 0.40865(18) 0.5453(2) 0.6916(2) 0.0293(8) Uani 1 1 d . . .
C11 C 0.36589(19) 0.6113(3) 0.6956(3) 0.0365(9) Uani 1 1 d . . .
C12 C 0.3573(2) 0.6223(3) 0.7698(3) 0.0411(10) Uani 1 1 d . . .
C13 C 0.3911(2) 0.5685(3) 0.8391(3) 0.0394(10) Uani 1 1 d . . .
C14 C 0.43423(18) 0.5045(3) 0.8331(3) 0.0314(8) Uani 1 1 d . . .
C15 C 0.47001(16) 0.3493(2) 0.6671(2) 0.0209(7) Uani 1 1 d . . .
C16 C 0.51355(17) 0.2959(2) 0.6487(2) 0.0251(7) Uani 1 1 d . . .
C17 C 0.49546(19) 0.2366(2) 0.5812(2) 0.0284(8) Uani 1 1 d . . .
C18 C 0.42963(19) 0.2264(2) 0.5278(2) 0.0292(8) Uani 1 1 d . . .
C19 C 0.38399(17) 0.2759(3) 0.5437(2) 0.0269(8) Uani 1 1 d . . .
C20 C 0.40402(17) 0.3343(2) 0.6118(2) 0.0234(7) Uani 1 1 d . . .
C101 C 0.2438(2) 0.8759(4) 0.7943(3) 0.0514(12) Uani 1 1 d . . .
H10A H 0.2015 0.8987 0.7920 0.077 Uiso 1 1 calc R . .
H10B H 0.2778 0.8813 0.8530 0.077 Uiso 1 1 calc R . .
H10C H 0.2387 0.8129 0.7770 0.077 Uiso 1 1 calc R . .
C201 C 0.2058(2) 0.8314(3) 0.5977(3) 0.0546(13) Uani 1 1 d . . .
H20A H 0.1608 0.8523 0.5623 0.082 Uiso 1 1 calc R . .
H20B H 0.2041 0.7855 0.6377 0.082 Uiso 1 1 calc R . .
H20C H 0.2255 0.8059 0.5608 0.082 Uiso 1 1 calc R . .
C301 C 0.2605(3) 0.9900(4) 0.5199(3) 0.0562(13) Uani 1 1 d . . .
H30A H 0.2153 1.0116 0.4871 0.084 Uiso 1 1 calc R . .
H30B H 0.2663 0.9320 0.4970 0.084 Uiso 1 1 calc R . .
H30C H 0.2922 1.0331 0.5152 0.084 Uiso 1 1 calc R . .
C401 C 0.3252(2) 1.1356(3) 0.6654(3) 0.0491(12) Uani 1 1 d . . .
H40A H 0.2867 1.1749 0.6392 0.074 Uiso 1 1 calc R . .
H40B H 0.3485 1.1314 0.6276 0.074 Uiso 1 1 calc R . .
H40C H 0.3552 1.1602 0.7210 0.074 Uiso 1 1 calc R . .
C501 C 0.3217(2) 1.0606(4) 0.8389(3) 0.0533(12) Uani 1 1 d . . .
H50A H 0.3508 1.1102 0.8393 0.080 Uiso 1 1 calc R . .
H50B H 0.3461 1.0192 0.8857 0.080 Uiso 1 1 calc R . .
H50C H 0.2832 1.0842 0.8467 0.080 Uiso 1 1 calc R . .
C601 C 0.4811(2) 0.7544(3) 0.6483(3) 0.0404(10) Uani 1 1 d . . .
H60A H 0.5114 0.7579 0.6197 0.061 Uiso 1 1 calc R . .
H60B H 0.4352 0.7529 0.6050 0.061 Uiso 1 1 calc R . .
H60C H 0.4903 0.6999 0.6831 0.061 Uiso 1 1 calc R . .
C701 C 0.4662(2) 0.9579(3) 0.5866(3) 0.0403(10) Uani 1 1 d . . .
H70A H 0.4435 1.0157 0.5783 0.061 Uiso 1 1 calc R . .
H70B H 0.4367 0.9142 0.5461 0.061 Uiso 1 1 calc R . .
H70C H 0.5064 0.9646 0.5764 0.061 Uiso 1 1 calc R . .
C801 C 0.5000 1.0832(4) 0.7500 0.0375(13) Uani 1 2 d S . .
H80A H 0.4560 1.1050 0.7116 0.056 Uiso 0.50 1 calc PR . .
H80B H 0.5330 1.1050 0.7300 0.056 Uiso 0.50 1 calc PR . .
H80C H 0.5110 1.1050 0.8083 0.056 Uiso 0.50 1 calc PR . .
B B 0.5000 0.4185(4) 0.7500 0.0213(11) Uani 1 2 d S . .
F10 F 0.41601(11) 0.53909(14) 0.61742(14) 0.0340(5) Uani 1 1 d . . .
F11 F 0.33350(12) 0.66483(16) 0.62811(17) 0.0499(7) Uani 1 1 d . . .
F12 F 0.31642(13) 0.68645(18) 0.77555(19) 0.0579(8) Uani 1 1 d . . .
F13 F 0.38344(14) 0.57897(19) 0.91256(17) 0.0553(7) Uani 1 1 d . . .
F14 F 0.46693(12) 0.45773(16) 0.90600(14) 0.0399(6) Uani 1 1 d . . .
F16 F 0.57962(10) 0.30232(14) 0.69829(13) 0.0303(5) Uani 1 1 d . . .
F17 F 0.54201(12) 0.18806(17) 0.56835(15) 0.0434(6) Uani 1 1 d . . .
F18 F 0.41088(12) 0.16833(16) 0.46182(14) 0.0431(6) Uani 1 1 d . . .
F19 F 0.31889(10) 0.26578(16) 0.49274(14) 0.0375(5) Uani 1 1 d . . .
F20 F 0.35492(10) 0.37838(15) 0.62274(14) 0.0314(5) Uani 1 1 d . . .
Sn1 Sn 0.374803(12) 0.907810(18) 0.721961(17) 0.02989(9) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
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
C2 C1 C5 108.7(3) . . ?
C2 C1 C101 125.6(4) . . ?
C5 C1 C101 125.6(4) . . ?
C2 C1 Sn1 74.3(2) . . ?
C5 C1 Sn1 71.7(2) . . ?
C101 C1 Sn1 123.6(3) . . ?
C1 C2 C3 107.6(3) . . ?
C1 C2 C201 126.6(4) . . ?
C3 C2 C201 125.6(4) . . ?
C1 C2 Sn1 73.8(2) . . ?
C3 C2 Sn1 71.1(2) . . ?
C201 C2 Sn1 124.4(3) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 C301 125.6(4) . . ?
C2 C3 C301 125.8(4) . . ?
C4 C3 Sn1 73.4(2) . . ?
C2 C3 Sn1 76.2(2) . . ?
C301 C3 Sn1 122.9(3) . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 C401 125.5(4) . . ?
C5 C4 C401 126.1(4) . . ?
C3 C4 Sn1 73.6(2) . . ?
C5 C4 Sn1 73.9(2) . . ?
C401 C4 Sn1 125.1(3) . . ?
C1 C5 C4 107.8(3) . . ?
C1 C5 C501 125.8(4) . . ?
C4 C5 C501 126.2(4) . . ?
C1 C5 Sn1 75.8(2) . . ?
C4 C5 Sn1 73.1(2) . . ?
C501 C5 Sn1 121.2(3) . . ?
C6 C6 C7 108.0(2) 2_656 . ?
C6 C6 C601 126.8(2) 2_656 . ?
C7 C6 C601 125.2(3) . . ?
C8 C7 C6 108.4(3) . . ?
C8 C7 C701 125.1(3) . . ?
C6 C7 C701 126.4(3) . . ?
C7 C8 C7 107.2(4) 2_656 . ?
C7 C8 C801 126.4(2) 2_656 . ?
C7 C8 C801 126.4(2) . . ?
C10 C9 C14 112.9(3) . . ?
C10 C9 B 120.1(3) . . ?
C14 C9 B 126.8(3) . . ?
F10 C10 C11 116.3(3) . . ?
F10 C10 C9 119.2(3) . . ?
C11 C10 C9 124.5(4) . . ?
F11 C11 C12 119.7(4) . . ?
F11 C11 C10 121.1(4) . . ?
C12 C11 C10 119.2(4) . . ?
F12 C12 C11 120.4(4) . . ?
F12 C12 C13 119.9(4) . . ?
C11 C12 C13 119.6(4) . . ?
F13 C13 C12 120.2(4) . . ?
F13 C13 C14 120.4(4) . . ?
C12 C13 C14 119.4(4) . . ?
F14 C14 C13 114.4(4) . . ?
F14 C14 C9 121.2(3) . . ?
C13 C14 C9 124.4(4) . . ?
C16 C15 C20 112.7(3) . . ?
C16 C15 B 118.9(3) . . ?
C20 C15 B 128.4(3) . . ?
F16 C16 C17 115.8(3) . . ?
F16 C16 C15 119.3(3) . . ?
C17 C16 C15 124.9(3) . . ?
F17 C17 C18 120.3(3) . . ?
F17 C17 C16 120.2(3) . . ?
C18 C17 C16 119.4(3) . . ?
F18 C18 C19 121.1(3) . . ?
F18 C18 C17 120.4(3) . . ?
C19 C18 C17 118.5(3) . . ?
F19 C19 C18 119.4(3) . . ?
F19 C19 C20 120.3(3) . . ?
C18 C19 C20 120.3(3) . . ?
F20 C20 C19 115.5(3) . . ?
F20 C20 C15 120.4(3) . . ?
C19 C20 C15 124.1(3) . . ?
C1 C101 H10A 109.5 . . ?
C1 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C1 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C2 C201 H20A 109.5 . . ?
C2 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C2 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C3 C301 H30A 109.5 . . ?
C3 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C3 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C4 C401 H40A 109.5 . . ?
C4 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
C4 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C5 C501 H50A 109.5 . . ?
C5 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
C5 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 109.5 . . ?
C6 C601 H60A 109.5 . . ?
C6 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
C6 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
C7 C701 H70A 109.5 . . ?
C7 C701 H70B 109.5 . . ?
H70A C701 H70B 109.5 . . ?
C7 C701 H70C 109.5 . . ?
H70A C701 H70C 109.5 . . ?
H70B C701 H70C 109.5 . . ?
C8 C801 H80A 109.5 . . ?
C8 C801 H80B 109.5 . . ?
H80A C801 H80B 109.5 . . ?
C8 C801 H80C 109.5 . . ?
H80A C801 H80C 109.5 . . ?
H80B C801 H80C 109.5 . . ?
C15 B C15 102.7(4) . 2_656 ?
C15 B C9 115.11(17) . . ?
C15 B C9 111.32(17) 2_656 . ?
C15 B C9 111.32(17) . 2_656 ?
C15 B C9 115.11(17) 2_656 2_656 ?
C9 B C9 101.8(4) . 2_656 ?
C4 Sn1 C3 32.97(12) . . ?
C4 Sn1 C5 32.99(13) . . ?
C3 Sn1 C5 54.52(13) . . ?
C4 Sn1 C1 53.97(12) . . ?
C3 Sn1 C1 53.78(12) . . ?
C5 Sn1 C1 32.51(13) . . ?
C4 Sn1 C2 54.14(12) . . ?
C3 Sn1 C2 32.76(12) . . ?
C5 Sn1 C2 53.80(13) . . ?
C1 Sn1 C2 31.86(13) . . ?
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
C1 C2 1.412(6) . ?
C1 C5 1.425(6) . ?
C1 C101 1.501(6) . ?
C1 Sn1 2.570(4) . ?
C2 C3 1.436(6) . ?
C2 C201 1.504(6) . ?
C2 Sn1 2.576(4) . ?
C3 C4 1.424(5) . ?
C3 C301 1.503(6) . ?
C3 Sn1 2.510(4) . ?
C4 C5 1.427(6) . ?
C4 C401 1.501(6) . ?
C4 Sn1 2.507(4) . ?
C5 C501 1.507(6) . ?
C5 Sn1 2.517(4) . ?
C6 C6 1.419(7) 2_656 ?
C6 C7 1.432(5) . ?
C6 C601 1.507(5) . ?
C7 C8 1.431(5) . ?
C7 C701 1.505(5) . ?
C8 C7 1.431(5) 2_656 ?
C8 C801 1.501(7) . ?
C9 C10 1.394(5) . ?
C9 C14 1.398(5) . ?
C9 B 1.660(5) . ?
C10 F10 1.347(4) . ?
C10 C11 1.388(5) . ?
C11 F11 1.344(5) . ?
C11 C12 1.368(6) . ?
C12 F12 1.349(4) . ?
C12 C13 1.373(6) . ?
C13 F13 1.345(5) . ?
C13 C14 1.385(5) . ?
C14 F14 1.351(5) . ?
C15 C16 1.384(5) . ?
C15 C20 1.394(5) . ?
C15 B 1.657(5) . ?
C16 F16 1.360(4) . ?
C16 C17 1.378(5) . ?
C17 F17 1.350(4) . ?
C17 C18 1.374(5) . ?
C18 F18 1.347(4) . ?
C18 C19 1.367(5) . ?
C19 F19 1.352(4) . ?
C19 C20 1.374(5) . ?
C20 F20 1.349(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
C601 H60A 0.9800 . ?
C601 H60B 0.9800 . ?
C601 H60C 0.9800 . ?
C701 H70A 0.9800 . ?
C701 H70B 0.9800 . ?
C701 H70C 0.9800 . ?
C801 H80A 0.9800 . ?
C801 H80B 0.9800 . ?
C801 H80C 0.9800 . ?
B C15 1.657(5) 2_656 ?
B C9 1.660(5) 2_656 ?
