#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/91/2209190.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_2209190
loop_
_publ_author_name
'Fleischer, Holger'
'Heller, Cathrin'
'Schollmeyer, Dieter'
_publ_section_title
;
 Poly[bis(μ-pentafluorobenzenethiolato)lead(II)]
;
_journal_coeditor_code           HB2053
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1365
_journal_page_last               m1367
_journal_paper_doi               10.1107/S1600536806018563
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pb (C6 F5 S1)2]'
_chemical_formula_moiety         'C12 F10 Pb S2'
_chemical_formula_sum            'C12 F10 Pb S2'
_chemical_formula_weight         605.43
_chemical_name_systematic
;
Poly[bis(μ-pentafluorobenzenethiolato)lead(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.7217(5)
_cell_length_b                   13.7581(5)
_cell_length_c                   10.5960(4)
_cell_measurement_reflns_used    8121
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.4
_cell_volume                     2135.73(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       three-circle
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1611
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32252
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.254
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0509
_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)+(0.076P)²+4.1862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1208
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                3532
_reflns_number_total             5306
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2053.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209190
_cod_database_fobs_code          2209190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Pb Pb1 0.5000 0.5000 0.5000 0.05137(16) Uani d S 1
Pb Pb2 0.51081(2) 0.33516(3) 0.15769(3) 0.05254(14) Uani d . 1
S S1 0.5479(2) 0.64837(18) 0.3139(3) 0.0591(6) Uani d . 1
C C1 0.6662(7) 0.6580(6) 0.3398(9) 0.050(2) Uani d . 1
C C2 0.7211(9) 0.6009(8) 0.2709(10) 0.063(3) Uani d . 1
C C3 0.8152(10) 0.6078(10) 0.2843(12) 0.075(3) Uani d . 1
C C4 0.8573(8) 0.6744(10) 0.3658(13) 0.074(3) Uani d . 1
C C5 0.8056(8) 0.7317(8) 0.4379(10) 0.060(2) Uani d . 1
C C6 0.7127(8) 0.7239(7) 0.4252(9) 0.054(2) Uani d . 1
F F2 0.6822(6) 0.5361(5) 0.1889(7) 0.084(2) Uani d . 1
F F3 0.8639(6) 0.5513(7) 0.2147(8) 0.103(3) Uani d . 1
F F4 0.9481(5) 0.6837(7) 0.3774(9) 0.108(3) Uani d . 1
F F5 0.8453(6) 0.7980(6) 0.5190(7) 0.089(2) Uani d . 1
F F6 0.6630(4) 0.7838(4) 0.4935(5) 0.0630(14) Uani d . 1
S S2 0.37825(17) 0.38874(16) 0.3029(2) 0.0480(5) Uani d . 1
C C7 0.2967(6) 0.4544(6) 0.2072(7) 0.0437(18) Uani d . 1
C C8 0.3179(7) 0.5166(6) 0.1106(9) 0.050(2) Uani d . 1
C C9 0.2523(8) 0.5694(7) 0.0385(8) 0.053(2) Uani d . 1
C C10 0.1621(8) 0.5592(8) 0.0598(10) 0.063(3) Uani d . 1
C C11 0.1372(7) 0.4989(8) 0.1537(10) 0.060(2) Uani d . 1
C C12 0.2045(7) 0.4465(7) 0.2246(9) 0.053(2) Uani d . 1
F F8 0.4050(4) 0.5277(5) 0.0852(6) 0.0655(15) Uani d . 1
F F9 0.2756(5) 0.6314(5) -0.0517(6) 0.0736(18) Uani d . 1
F F10 0.0978(5) 0.6118(6) -0.0091(7) 0.091(2) Uani d . 1
F F11 0.0496(5) 0.4888(7) 0.1736(9) 0.094(2) Uani d . 1
F F12 0.1785(4) 0.3855(5) 0.3135(6) 0.0665(15) Uani d . 1
S S3 0.59071(16) 0.32156(18) 0.3998(2) 0.0525(5) Uani d . 1
C C13 0.7067(6) 0.3294(6) 0.3796(8) 0.0439(17) Uani d . 1
C C14 0.7485(7) 0.2704(7) 0.2951(8) 0.049(2) Uani d . 1
C C15 0.8393(7) 0.2720(8) 0.2827(9) 0.057(2) Uani d . 1
C C16 0.8951(7) 0.3338(8) 0.3560(10) 0.061(2) Uani d . 1
C C17 0.8580(7) 0.3956(8) 0.4399(10) 0.057(2) Uani d . 1
C C18 0.7655(8) 0.3925(7) 0.4496(9) 0.056(2) Uani d . 1
F F14 0.6950(4) 0.2074(4) 0.2208(5) 0.0623(14) Uani d . 1
F F15 0.8759(5) 0.2129(6) 0.2004(6) 0.0796(19) Uani d . 1
F F16 0.9836(4) 0.3380(6) 0.3450(7) 0.088(2) Uani d . 1
F F17 0.9098(5) 0.4585(6) 0.5100(8) 0.086(2) Uani d . 1
F F18 0.7298(5) 0.4535(5) 0.5323(6) 0.0686(16) Uani d . 1
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'
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'
S S 0.1246 0.1234 '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
S1 Pb1 S1 . 3_666 180.0
S1 Pb1 S2 . . 93.01(7)
S1 Pb1 S2 3_666 . 86.99(7)
S1 Pb1 S2 . 3_666 86.99(7)
S1 Pb1 S2 3_666 3_666 93.01(7)
S2 Pb1 S2 . 3_666 180.0
S1 Pb1 S3 . 3_666 79.50(7)
S1 Pb1 S3 3_666 3_666 100.50(7)
S2 Pb1 S3 . 3_666 113.51(6)
S2 Pb1 S3 3_666 3_666 66.49(6)
S1 Pb1 S3 . . 100.50(7)
S1 Pb1 S3 3_666 . 79.50(7)
S2 Pb1 S3 . . 66.49(6)
S2 Pb1 S3 3_666 . 113.51(6)
S3 Pb1 S3 3_666 . 180.0
S2 Pb2 S3 . . 75.61(7)
S2 Pb2 S1 . 2_645 86.56(8)
S3 Pb2 S1 . 2_645 86.77(8)
C1 S1 Pb2 . 2_655 103.5(3)
C1 S1 Pb1 . . 104.3(3)
Pb2 S1 Pb1 2_655 . 118.29(10)
C2 C1 C6 . . 115.6(10)
C2 C1 S1 . . 120.0(8)
C6 C1 S1 . . 124.4(7)
F2 C2 C3 . . 118.4(11)
F2 C2 C1 . . 119.2(11)
C3 C2 C1 . . 122.5(11)
F3 C3 C4 . . 120.5(13)
F3 C3 C2 . . 119.5(14)
C4 C3 C2 . . 119.9(11)
F4 C4 C3 . . 120.7(13)
F4 C4 C5 . . 119.7(13)
C3 C4 C5 . . 119.6(11)
F5 C5 C6 . . 119.0(11)
F5 C5 C4 . . 120.8(11)
C6 C5 C4 . . 120.2(11)
F6 C6 C5 . . 119.1(9)
F6 C6 C1 . . 118.7(9)
C5 C6 C1 . . 122.1(10)
C7 S2 Pb2 . . 107.7(3)
C7 S2 Pb1 . . 117.7(3)
Pb2 S2 Pb1 . . 96.83(8)
C12 C7 C8 . . 116.0(8)
C12 C7 S2 . . 120.4(7)
C8 C7 S2 . . 123.6(7)
F8 C8 C9 . . 117.4(8)
F8 C8 C7 . . 120.3(9)
C9 C8 C7 . . 122.4(9)
F9 C9 C10 . . 119.8(9)
F9 C9 C8 . . 120.8(10)
C10 C9 C8 . . 119.4(9)
F10 C10 C11 . . 119.6(11)
F10 C10 C9 . . 119.6(10)
C11 C10 C9 . . 120.7(9)
F11 C11 C10 . . 120.6(10)
F11 C11 C12 . . 120.6(10)
C10 C11 C12 . . 118.8(10)
F12 C12 C11 . . 117.9(9)
F12 C12 C7 . . 119.4(8)
C11 C12 C7 . . 122.7(9)
C13 S3 Pb2 . . 102.6(3)
C13 S3 Pb1 . . 117.6(3)
Pb2 S3 Pb1 . . 96.31(7)
C18 C13 C14 . . 114.6(9)
C18 C13 S3 . . 122.6(7)
C14 C13 S3 . . 122.8(7)
C15 C14 F14 . . 118.1(9)
C15 C14 C13 . . 123.6(9)
F14 C14 C13 . . 118.3(8)
F15 C15 C14 . . 121.0(10)
F15 C15 C16 . . 119.2(10)
C14 C15 C16 . . 119.8(9)
F16 C16 C15 . . 121.3(10)
F16 C16 C17 . . 119.1(10)
C15 C16 C17 . . 119.6(10)
F17 C17 C18 . . 119.7(10)
F17 C17 C16 . . 121.2(10)
C18 C17 C16 . . 119.1(9)
F18 C18 C17 . . 118.6(9)
F18 C18 C13 . . 118.1(10)
C17 C18 C13 . . 123.3(9)
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
Pb1 S1 . 2.971(2) y
Pb1 S1 3_666 2.971(2) ?
Pb1 S2 . 3.030(2) y
Pb1 S2 3_666 3.030(2) ?
Pb1 S3 3_666 3.036(2) ?
Pb1 S3 . 3.036(2) y
Pb2 S2 . 2.704(2) y
Pb2 S3 . 2.721(2) y
Pb2 S1 2_645 2.737(3) y
S1 C1 . 1.742(11) ?
S1 Pb2 2_655 2.737(3) ?
C1 C2 . 1.385(14) ?
C1 C6 . 1.409(14) ?
C2 F2 . 1.334(13) ?
C2 C3 . 1.382(18) ?
C3 F3 . 1.328(14) ?
C3 C4 . 1.37(2) ?
C4 F4 . 1.337(14) ?
C4 C5 . 1.378(17) ?
C5 F5 . 1.347(13) ?
C5 C6 . 1.365(15) ?
C6 F6 . 1.357(11) ?
S2 C7 . 1.746(9) ?
C7 C12 . 1.392(13) ?
C7 C8 . 1.393(12) ?
C8 F8 . 1.345(11) ?
C8 C9 . 1.377(14) ?
C9 F9 . 1.351(11) ?
C9 C10 . 1.376(16) ?
C10 F10 . 1.347(12) ?
C10 C11 . 1.372(16) ?
C11 F11 . 1.335(12) ?
C11 C12 . 1.385(14) ?
C12 F12 . 1.344(11) ?
S3 C13 . 1.746(9) ?
C13 C18 . 1.389(13) ?
C13 C14 . 1.394(13) ?
C14 C15 . 1.356(14) ?
C14 F14 . 1.367(11) ?
C15 F15 . 1.344(12) ?
C15 C16 . 1.369(16) ?
C16 F16 . 1.321(12) ?
C16 C17 . 1.381(15) ?
C17 F17 . 1.331(12) ?
C17 C18 . 1.375(15) ?
C18 F18 . 1.356(11) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
S1 Pb1 S1 C1 3_666 . -173(18)
S2 Pb1 S1 C1 . . -132.1(3)
S2 Pb1 S1 C1 3_666 . 47.9(3)
S3 Pb1 S1 C1 3_666 . 114.5(3)
S3 Pb1 S1 C1 . . -65.5(3)
S1 Pb1 S1 Pb2 3_666 2_655 73(14)
S2 Pb1 S1 Pb2 . 2_655 113.71(10)
S2 Pb1 S1 Pb2 3_666 2_655 -66.29(10)
S3 Pb1 S1 Pb2 3_666 2_655 0.35(10)
S3 Pb1 S1 Pb2 . 2_655 -179.65(10)
Pb2 S1 C1 C2 2_655 . -143.9(7)
Pb1 S1 C1 C2 . . 91.8(7)
Pb2 S1 C1 C6 2_655 . 33.7(8)
Pb1 S1 C1 C6 . . -90.6(7)
C6 C1 C2 F2 . . 179.4(8)
S1 C1 C2 F2 . . -2.7(12)
C6 C1 C2 C3 . . -0.1(14)
S1 C1 C2 C3 . . 177.7(8)
F2 C2 C3 F3 . . 0.9(15)
C1 C2 C3 F3 . . -179.6(9)
F2 C2 C3 C4 . . 178.9(10)
C1 C2 C3 C4 . . -1.5(16)
F3 C3 C4 F4 . . -0.1(17)
C2 C3 C4 F4 . . -178.2(10)
F3 C3 C4 C5 . . -179.5(10)
C2 C3 C4 C5 . . 2.5(17)
F4 C4 C5 F5 . . 0.7(15)
C3 C4 C5 F5 . . -180.0(10)
F4 C4 C5 C6 . . 178.9(9)
C3 C4 C5 C6 . . -1.8(16)
F5 C5 C6 F6 . . 0.8(13)
C4 C5 C6 F6 . . -177.4(9)
F5 C5 C6 C1 . . 178.3(8)
C4 C5 C6 C1 . . 0.1(15)
C2 C1 C6 F6 . . 178.4(8)
S1 C1 C6 F6 . . 0.6(12)
C2 C1 C6 C5 . . 0.8(13)
S1 C1 C6 C5 . . -176.9(7)
S3 Pb2 S2 C7 . . 160.1(3)
S1 Pb2 S2 C7 2_645 . -112.4(3)
S3 Pb2 S2 Pb1 . . 38.09(7)
S1 Pb2 S2 Pb1 2_645 . 125.62(7)
S1 Pb1 S2 C7 . . -49.7(3)
S1 Pb1 S2 C7 3_666 . 130.3(3)
S2 Pb1 S2 C7 3_666 . 50(9)
S3 Pb1 S2 C7 3_666 . 30.1(4)
S3 Pb1 S2 C7 . . -149.9(4)
S1 Pb1 S2 Pb2 . . 64.41(8)
S1 Pb1 S2 Pb2 3_666 . -115.59(8)
S2 Pb1 S2 Pb2 3_666 . 165(9)
S3 Pb1 S2 Pb2 3_666 . 144.27(6)
S3 Pb1 S2 Pb2 . . -35.73(6)
Pb2 S2 C7 C12 . . 144.4(7)
Pb1 S2 C7 C12 . . -107.6(7)
Pb2 S2 C7 C8 . . -35.5(8)
Pb1 S2 C7 C8 . . 72.5(8)
C12 C7 C8 F8 . . -178.8(8)
S2 C7 C8 F8 . . 1.1(12)
C12 C7 C8 C9 . . 1.7(13)
S2 C7 C8 C9 . . -178.4(7)
F8 C8 C9 F9 . . -1.6(13)
C7 C8 C9 F9 . . 177.8(8)
F8 C8 C9 C10 . . 179.0(8)
C7 C8 C9 C10 . . -1.6(14)
F9 C9 C10 F10 . . -0.5(14)
C8 C9 C10 F10 . . 178.9(9)
F9 C9 C10 C11 . . -177.8(9)
C8 C9 C10 C11 . . 1.6(15)
F10 C10 C11 F11 . . 3.1(16)
C9 C10 C11 F11 . . -179.6(10)
F10 C10 C11 C12 . . -179.1(9)
C9 C10 C11 C12 . . -1.8(16)
F11 C11 C12 F12 . . -0.1(15)
C10 C11 C12 F12 . . -177.9(9)
F11 C11 C12 C7 . . 179.8(9)
C10 C11 C12 C7 . . 2.0(15)
C8 C7 C12 F12 . . 178.0(8)
S2 C7 C12 F12 . . -1.9(12)
C8 C7 C12 C11 . . -1.9(13)
S2 C7 C12 C11 . . 178.2(8)
S2 Pb2 S3 C13 . . -158.1(3)
S1 Pb2 S3 C13 2_645 . 114.7(3)
S2 Pb2 S3 Pb1 . . -37.95(6)
S1 Pb2 S3 Pb1 2_645 . -125.23(8)
S1 Pb1 S3 C13 . . 54.4(3)
S1 Pb1 S3 C13 3_666 . -125.6(3)
S2 Pb1 S3 C13 . . 143.2(3)
S2 Pb1 S3 C13 3_666 . -36.8(3)
S3 Pb1 S3 C13 3_666 . -10E1(4)
S1 Pb1 S3 Pb2 . . -53.29(8)
S1 Pb1 S3 Pb2 3_666 . 126.71(8)
S2 Pb1 S3 Pb2 . . 35.43(6)
S2 Pb1 S3 Pb2 3_666 . -144.57(6)
S3 Pb1 S3 Pb2 3_666 . 15E1(4)
Pb2 S3 C13 C18 . . 130.3(7)
Pb1 S3 C13 C18 . . 26.3(8)
Pb2 S3 C13 C14 . . -51.9(7)
Pb1 S3 C13 C14 . . -156.0(6)
C18 C13 C14 C15 . . 1.4(13)
S3 C13 C14 C15 . . -176.5(7)
C18 C13 C14 F14 . . -178.8(8)
S3 C13 C14 F14 . . 3.3(11)
F14 C14 C15 F15 . . -0.4(13)
C13 C14 C15 F15 . . 179.4(8)
F14 C14 C15 C16 . . -179.7(9)
C13 C14 C15 C16 . . 0.2(15)
F15 C15 C16 F16 . . 1.6(15)
C14 C15 C16 F16 . . -179.1(9)
F15 C15 C16 C17 . . 179.3(9)
C14 C15 C16 C17 . . -1.4(15)
F16 C16 C17 F17 . . -0.5(15)
C15 C16 C17 F17 . . -178.1(10)
F16 C16 C17 C18 . . 178.8(9)
C15 C16 C17 C18 . . 1.1(15)
F17 C17 C18 F18 . . -0.8(14)
C16 C17 C18 F18 . . 179.9(9)
F17 C17 C18 C13 . . 179.8(9)
C16 C17 C18 C13 . . 0.5(15)
C14 C13 C18 F18 . . 178.9(8)
S3 C13 C18 F18 . . -3.2(12)
C14 C13 C18 C17 . . -1.7(13)
S3 C13 C18 C17 . . 176.2(8)
