#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008851.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_7008851
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         'C30 H45 Pb2, C24 B F20'
_chemical_formula_sum            'C54 H45 B F20 Pb2'
_chemical_formula_weight         1499.09
_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                 114.911(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.545(5)
_cell_length_b                   14.773(5)
_cell_length_c                   17.087(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8546
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    6.625
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0167P)²+10.6413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                4284
_reflns_number_total             4518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510337a.txt
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5162(3)
_cod_original_sg_symbol_Hall     -c2yc
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7008851
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 0.24462(14) 0.91021(18) 0.14712(19) 0.0270(6) Uani 1 1 d . . .
C2 C 0.26988(13) 0.98026(19) 0.11274(17) 0.0276(6) Uani 1 1 d . . .
C3 C 0.30046(13) 1.04517(18) 0.17913(19) 0.0268(6) Uani 1 1 d . . .
C4 C 0.29560(13) 1.01379(19) 0.25480(18) 0.0280(6) Uani 1 1 d . . .
C5 C 0.26066(13) 0.9304(2) 0.23430(18) 0.0275(6) Uani 1 1 d . . .
C6 C 0.48980(12) 0.83244(17) 0.20464(17) 0.0208(5) Uani 1 1 d . . .
C7 C 0.48281(13) 0.92452(17) 0.17610(17) 0.0209(5) Uani 1 1 d . . .
C8 C 0.5000 0.9809(2) 0.2500 0.0211(7) Uani 1 2 d S . .
C9 C 0.46958(12) 0.34747(16) 0.16649(16) 0.0195(5) Uani 1 1 d . . .
C10 C 0.40469(12) 0.33211(16) 0.11160(16) 0.0202(5) Uani 1 1 d . . .
C11 C 0.38397(13) 0.27286(18) 0.04244(16) 0.0238(6) Uani 1 1 d . . .
C12 C 0.42900(14) 0.22354(17) 0.02604(17) 0.0261(6) Uani 1 1 d . . .
C13 C 0.49423(13) 0.23401(17) 0.07984(17) 0.0247(6) Uani 1 1 d . . .
C14 C 0.51243(12) 0.29374(17) 0.14779(16) 0.0215(5) Uani 1 1 d . . .
C15 C 0.44602(12) 0.48789(17) 0.25990(17) 0.0212(5) Uani 1 1 d . . .
C16 C 0.40953(13) 0.54565(17) 0.19223(17) 0.0238(6) Uani 1 1 d . . .
C17 C 0.36756(14) 0.61174(18) 0.1965(2) 0.0295(6) Uani 1 1 d . . .
C18 C 0.36017(14) 0.62322(19) 0.2718(2) 0.0331(7) Uani 1 1 d . . .
C19 C 0.39465(14) 0.5689(2) 0.3408(2) 0.0319(7) Uani 1 1 d . . .
C20 C 0.43676(13) 0.50433(18) 0.33455(17) 0.0259(6) Uani 1 1 d . . .
C101 C 0.20252(16) 0.8327(2) 0.0963(2) 0.0459(8) Uani 1 1 d . . .
H1A H 0.2042 0.7836 0.1357 0.069 Uiso 1 1 calc R . .
H1B H 0.2187 0.8107 0.0548 0.069 Uiso 1 1 calc R . .
H1C H 0.1573 0.8535 0.0653 0.069 Uiso 1 1 calc R . .
C102 C 0.25850(18) 0.9905(3) 0.0201(2) 0.0505(9) Uani 1 1 d . . .
H2A H 0.2624 0.9312 -0.0032 0.076 Uiso 1 1 calc R . .
H2B H 0.2911 1.0319 0.0162 0.076 Uiso 1 1 calc R . .
H2C H 0.2146 1.0149 -0.0134 0.076 Uiso 1 1 calc R . .
C103 C 0.32420(16) 1.1370(2) 0.1662(2) 0.0450(8) Uani 1 1 d . . .
H3A H 0.2869 1.1782 0.1406 0.068 Uiso 1 1 calc R . .
H3B H 0.3462 1.1314 0.1277 0.068 Uiso 1 1 calc R . .
H3C H 0.3550 1.1610 0.2220 0.068 Uiso 1 1 calc R . .
C104 C 0.31762(18) 1.0637(3) 0.3393(2) 0.0479(9) Uani 1 1 d . . .
H4A H 0.3508 1.1086 0.3433 0.072 Uiso 1 1 calc R . .
H4B H 0.3363 1.0206 0.3871 0.072 Uiso 1 1 calc R . .
H4C H 0.2801 1.0943 0.3423 0.072 Uiso 1 1 calc R . .
C105 C 0.23940(17) 0.8785(3) 0.2936(2) 0.0460(8) Uani 1 1 d . . .
H5A H 0.1993 0.9054 0.2925 0.069 Uiso 1 1 calc R . .
H5B H 0.2740 0.8808 0.3525 0.069 Uiso 1 1 calc R . .
H5C H 0.2310 0.8153 0.2745 0.069 Uiso 1 1 calc R . .
C108 C 0.5000 1.0826(2) 0.2500 0.0318(9) Uani 1 2 d S . .
H6A H 0.5188 1.1047 0.2113 0.048 Uiso 0.50 1 calc PR . .
H6B H 0.5262 1.1047 0.3086 0.048 Uiso 0.50 1 calc PR . .
H6C H 0.4550 1.1047 0.2301 0.048 Uiso 0.50 1 calc PR . .
C107 C 0.53835(15) 0.9559(2) 0.41486(18) 0.0334(7) Uani 1 1 d . . .
H7A H 0.5653 1.0104 0.4245 0.050 Uiso 1 1 calc R . .
H7B H 0.5639 0.9081 0.4545 0.050 Uiso 1 1 calc R . .
H7C H 0.4997 0.9697 0.4252 0.050 Uiso 1 1 calc R . .
C106 C 0.52076(14) 0.75111(18) 0.35321(19) 0.0306(6) Uani 1 1 d . . .
H8A H 0.5112 0.6958 0.3184 0.046 Uiso 1 1 calc R . .
H8B H 0.4917 0.7550 0.3825 0.046 Uiso 1 1 calc R . .
H8C H 0.5663 0.7498 0.3963 0.046 Uiso 1 1 calc R . .
B1 B 0.5000 0.4177(3) 0.2500 0.0188(8) Uani 1 2 d S . .
F10 F 0.35608(7) 0.37570(11) 0.12274(10) 0.0278(3) Uani 1 1 d . . .
F11 F 0.31982(8) 0.26297(11) -0.00902(10) 0.0344(4) Uani 1 1 d . . .
F12 F 0.40987(9) 0.16554(12) -0.04126(11) 0.0390(4) Uani 1 1 d . . .
F13 F 0.53975(8) 0.18521(12) 0.06651(11) 0.0392(4) Uani 1 1 d . . .
F14 F 0.57764(7) 0.30037(10) 0.19753(10) 0.0270(3) Uani 1 1 d . . .
F15 F 0.47019(8) 0.45725(11) 0.40799(10) 0.0339(4) Uani 1 1 d . . .
F17 F 0.38816(10) 0.57964(13) 0.41538(13) 0.0465(5) Uani 1 1 d . . .
F18 F 0.32045(9) 0.68867(12) 0.27763(13) 0.0473(5) Uani 1 1 d . . .
F19 F 0.33462(8) 0.66640(11) 0.12856(12) 0.0400(4) Uani 1 1 d . . .
F20 F 0.41512(8) 0.53895(10) 0.11667(10) 0.0280(3) Uani 1 1 d . . .
Pb1 Pb 0.374978(4) 0.903383(6) 0.225827(7) 0.02421(5) 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'
Pb Pb -3.3944 10.1111 '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
C5 C1 C2 108.3(2) . . ?
C5 C1 C101 126.1(3) . . ?
C2 C1 C101 125.4(3) . . ?
C5 C1 Pb1 74.78(16) . . ?
C2 C1 Pb1 71.83(15) . . ?
C101 C1 Pb1 123.6(2) . . ?
C1 C2 C3 107.8(2) . . ?
C1 C2 C102 126.1(3) . . ?
C3 C2 C102 125.7(3) . . ?
C1 C2 Pb1 76.92(16) . . ?
C3 C2 Pb1 73.64(15) . . ?
C102 C2 Pb1 121.6(2) . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 C103 126.5(3) . . ?
C2 C3 C103 124.9(3) . . ?
C4 C3 Pb1 75.20(15) . . ?
C2 C3 Pb1 74.59(15) . . ?
C103 C3 Pb1 123.22(19) . . ?
C3 C4 C5 107.8(2) . . ?
C3 C4 C104 126.3(3) . . ?
C5 C4 C104 125.7(3) . . ?
C3 C4 Pb1 73.16(15) . . ?
C5 C4 Pb1 76.47(15) . . ?
C104 C4 Pb1 120.68(19) . . ?
C1 C5 C4 108.2(2) . . ?
C1 C5 C105 126.3(3) . . ?
C4 C5 C105 125.2(3) . . ?
C1 C5 Pb1 74.63(16) . . ?
C4 C5 Pb1 72.32(15) . . ?
C105 C5 Pb1 123.3(2) . . ?
C6 C6 C7 108.10(15) 2_655 . ?
C6 C6 C106 127.19(15) 2_655 2_655 ?
C7 C6 C106 124.7(2) . 2_655 ?
C8 C7 C6 107.7(2) . . ?
C8 C7 C107 126.1(2) . 2_655 ?
C6 C7 C107 126.2(2) . 2_655 ?
C7 C8 C7 108.4(3) . 2_655 ?
C7 C8 C108 125.79(16) . . ?
C7 C8 C108 125.79(16) 2_655 . ?
C10 C9 C14 112.9(2) . . ?
C10 C9 B1 128.4(2) . . ?
C14 C9 B1 118.7(2) . . ?
F10 C10 C9 121.0(2) . . ?
F10 C10 C11 114.8(2) . . ?
C9 C10 C11 124.2(2) . . ?
F11 C11 C12 119.5(2) . . ?
F11 C11 C10 120.6(2) . . ?
C12 C11 C10 119.9(2) . . ?
F12 C12 C11 120.8(2) . . ?
F12 C12 C13 120.6(2) . . ?
C11 C12 C13 118.6(2) . . ?
F13 C13 C12 120.1(2) . . ?
F13 C13 C14 120.5(2) . . ?
C12 C13 C14 119.4(2) . . ?
F14 C14 C13 115.7(2) . . ?
F14 C14 C9 119.4(2) . . ?
C13 C14 C9 124.9(2) . . ?
C16 C15 C20 112.8(2) . . ?
C16 C15 B1 120.0(2) . . ?
C20 C15 B1 126.8(2) . . ?
F20 C16 C17 116.3(2) . . ?
F20 C16 C15 119.2(2) . . ?
C17 C16 C15 124.6(3) . . ?
F19 C17 C18 119.4(2) . . ?
F19 C17 C16 121.2(3) . . ?
C18 C17 C16 119.4(3) . . ?
F18 C18 C19 120.7(3) . . ?
F18 C18 C17 120.2(3) . . ?
C19 C18 C17 119.1(3) . . ?
F17 C19 C18 119.8(3) . . ?
F17 C19 C20 120.3(3) . . ?
C18 C19 C20 119.9(3) . . ?
F15 C20 C19 114.6(2) . . ?
F15 C20 C15 121.2(2) . . ?
C19 C20 C15 124.2(3) . . ?
C1 C101 H1A 109.5 . . ?
C1 C101 H1B 109.5 . . ?
H1A C101 H1B 109.5 . . ?
C1 C101 H1C 109.5 . . ?
H1A C101 H1C 109.5 . . ?
H1B C101 H1C 109.5 . . ?
C2 C102 H2A 109.5 . . ?
C2 C102 H2B 109.5 . . ?
H2A C102 H2B 109.5 . . ?
C2 C102 H2C 109.5 . . ?
H2A C102 H2C 109.5 . . ?
H2B C102 H2C 109.5 . . ?
C3 C103 H3A 109.5 . . ?
C3 C103 H3B 109.5 . . ?
H3A C103 H3B 109.5 . . ?
C3 C103 H3C 109.5 . . ?
H3A C103 H3C 109.5 . . ?
H3B C103 H3C 109.5 . . ?
C4 C104 H4A 109.5 . . ?
C4 C104 H4B 109.5 . . ?
H4A C104 H4B 109.5 . . ?
C4 C104 H4C 109.5 . . ?
H4A C104 H4C 109.5 . . ?
H4B C104 H4C 109.5 . . ?
C5 C105 H5A 109.5 . . ?
C5 C105 H5B 109.5 . . ?
H5A C105 H5B 109.5 . . ?
C5 C105 H5C 109.5 . . ?
H5A C105 H5C 109.5 . . ?
H5B C105 H5C 109.5 . . ?
C8 C108 H6A 109.5 . . ?
C8 C108 H6B 109.5 . . ?
H6A C108 H6B 109.5 . . ?
C8 C108 H6C 109.5 . . ?
H6A C108 H6C 109.5 . . ?
H6B C108 H6C 109.5 . . ?
C7 C107 H7A 109.5 2_655 . ?
C7 C107 H7B 109.5 2_655 . ?
H7A C107 H7B 109.5 . . ?
C7 C107 H7C 109.5 2_655 . ?
H7A C107 H7C 109.5 . . ?
H7B C107 H7C 109.5 . . ?
C6 C106 H8A 109.5 2_655 . ?
C6 C106 H8B 109.5 2_655 . ?
H8A C106 H8B 109.5 . . ?
C6 C106 H8C 109.5 2_655 . ?
H8A C106 H8C 109.5 . . ?
H8B C106 H8C 109.5 . . ?
C15 B1 C15 102.7(3) 2_655 . ?
C15 B1 C9 110.96(12) 2_655 . ?
C15 B1 C9 114.99(12) . . ?
C15 B1 C9 114.99(12) 2_655 2_655 ?
C15 B1 C9 110.96(12) . 2_655 ?
C9 B1 C9 102.7(3) . 2_655 ?
C3 Pb1 C2 31.78(9) . . ?
C3 Pb1 C4 31.64(9) . . ?
C2 Pb1 C4 52.25(9) . . ?
C3 Pb1 C1 51.76(8) . . ?
C2 Pb1 C1 31.26(9) . . ?
C4 Pb1 C1 51.43(9) . . ?
C3 Pb1 C5 51.74(9) . . ?
C2 Pb1 C5 51.53(9) . . ?
C4 Pb1 C5 31.21(9) . . ?
C1 Pb1 C5 30.59(9) . . ?
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 C5 1.409(4) . ?
C1 C2 1.422(4) . ?
C1 C101 1.507(4) . ?
C1 Pb1 2.670(3) . ?
C2 C3 1.422(4) . ?
C2 C102 1.501(4) . ?
C2 Pb1 2.604(3) . ?
C3 C4 1.420(4) . ?
C3 C103 1.508(4) . ?
C3 Pb1 2.592(3) . ?
C4 C5 1.424(4) . ?
C4 C104 1.506(4) . ?
C4 Pb1 2.618(3) . ?
C5 C105 1.502(4) . ?
C5 Pb1 2.672(3) . ?
C6 C6 1.419(5) 2_655 ?
C6 C7 1.431(4) . ?
C6 C106 1.510(4) 2_655 ?
C7 C8 1.423(3) . ?
C7 C107 1.494(4) 2_655 ?
C8 C7 1.423(3) 2_655 ?
C8 C108 1.503(5) . ?
C9 C10 1.384(4) . ?
C9 C14 1.388(4) . ?
C9 B1 1.661(3) . ?
C10 F10 1.352(3) . ?
C10 C11 1.384(4) . ?
C11 F11 1.347(3) . ?
C11 C12 1.371(4) . ?
C12 F12 1.351(3) . ?
C12 C13 1.376(4) . ?
C13 F13 1.350(3) . ?
C13 C14 1.376(4) . ?
C14 F14 1.357(3) . ?
C15 C16 1.393(4) . ?
C15 C20 1.398(4) . ?
C15 B1 1.661(3) . ?
C16 F20 1.353(3) . ?
C16 C17 1.383(4) . ?
C17 F19 1.350(3) . ?
C17 C18 1.376(5) . ?
C18 F18 1.350(3) . ?
C18 C19 1.366(5) . ?
C19 F17 1.352(3) . ?
C19 C20 1.381(4) . ?
C20 F15 1.353(3) . ?
C101 H1A 0.9800 . ?
C101 H1B 0.9800 . ?
C101 H1C 0.9800 . ?
C102 H2A 0.9800 . ?
C102 H2B 0.9800 . ?
C102 H2C 0.9800 . ?
C103 H3A 0.9800 . ?
C103 H3B 0.9800 . ?
C103 H3C 0.9800 . ?
C104 H4A 0.9800 . ?
C104 H4B 0.9800 . ?
C104 H4C 0.9800 . ?
C105 H5A 0.9800 . ?
C105 H5B 0.9800 . ?
C105 H5C 0.9800 . ?
C108 H6A 0.9800 . ?
C108 H6B 0.9800 . ?
C108 H6C 0.9800 . ?
C107 C7 1.494(4) 2_655 ?
C107 H7A 0.9800 . ?
C107 H7B 0.9800 . ?
C107 H7C 0.9800 . ?
C106 C6 1.510(4) 2_655 ?
C106 H8A 0.9800 . ?
C106 H8B 0.9800 . ?
C106 H8C 0.9800 . ?
B1 C15 1.661(3) 2_655 ?
B1 C9 1.661(3) 2_655 ?
