#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/32/2233201.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_2233201
loop_
_publ_author_name
'Zhao, Hai-Rong'
_publ_section_title
;
 catena-Poly[1-[(2-fluorobenzylidene)amino]quinolinium
 [plumbate(II)-tri-μ-iodido]]
;
_journal_coeditor_code           IM2337
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m19
_journal_paper_doi               10.1107/S1600536811051853
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C16 H12 F N2) [Pb I3]'
_chemical_formula_moiety         'C16 H12 F N2 +, I3 Pb -'
_chemical_formula_sum            'C16 H12 F I3 N2 Pb'
_chemical_formula_weight         839.17
_chemical_name_systematic
;
catena-Poly[1-[(2-fluorobenzylidene)amino]quinolinium
[plumbate(II)-tri-μ-iodido]]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.888(4)
_cell_length_b                   7.9112(15)
_cell_length_c                   25.197(5)
_cell_measurement_temperature    296(2)
_cell_volume                     4163.8(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1557
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30847
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    12.560
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.945
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0470
_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)+(0.0158P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                1770
_reflns_number_total             4090
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2337.cif
_cod_data_source_block           I
_cod_database_code               2233201
_cod_database_fobs_code          2233201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_symmetry_multiplicity
C C12 -0.1124(8) 0.409(2) 0.2967(6) 0.073(5) Uani d . 1 1
Pb Pb1 0.24868(3) 0.30676(6) 0.394853(19) 0.04686(15) Uani d . 1 1
I I1 0.31600(4) 0.05236(13) 0.48094(3) 0.0538(3) Uani d . 1 1
I I2 0.12891(4) 0.05643(12) 0.40030(4) 0.0583(3) Uani d . 1 1
I I3 0.31533(4) 0.05436(13) 0.30998(3) 0.0596(3) Uani d . 1 1
F F1 -0.1508(4) 0.4781(12) 0.2589(4) 0.111(4) Uani d . 1 1
N N1 0.0224(5) 0.2690(14) 0.1530(4) 0.049(3) Uani d . 1 1
N N2 0.0119(5) 0.2585(14) 0.2088(4) 0.058(3) Uani d . 1 1
C C1 -0.0187(7) 0.2012(17) 0.1191(5) 0.060(4) Uani d . 1 1
H H1 -0.0562 0.1525 0.1318 0.073 Uiso calc R 1 1
C C2 -0.0062(7) 0.2018(18) 0.0630(6) 0.071(5) Uani d . 1 1
H H2 -0.0359 0.1579 0.0392 0.086 Uiso calc R 1 1
C C3 0.0503(7) 0.2683(18) 0.0453(6) 0.064(4) Uani d . 1 1
H H3 0.0597 0.2675 0.0093 0.077 Uiso calc R 1 1
C C4 0.0927(7) 0.336(2) 0.0803(7) 0.070(5) Uani d . 1 1
C C5 0.1517(7) 0.408(2) 0.0643(6) 0.090(6) Uani d . 1 1
H H5 0.1622 0.4115 0.0284 0.108 Uiso calc R 1 1
C C6 0.1922(7) 0.471(2) 0.0994(6) 0.112(7) Uani d . 1 1
H H6 0.2299 0.5216 0.0877 0.134 Uiso calc R 1 1
C C7 0.1793(7) 0.464(2) 0.1555(6) 0.097(6) Uani d . 1 1
H H7 0.2087 0.5072 0.1796 0.117 Uiso calc R 1 1
C C8 0.1249(7) 0.394(2) 0.1730(6) 0.080(5) Uani d . 1 1
H H8 0.1170 0.3871 0.2092 0.096 Uiso calc R 1 1
C C9 0.0800(7) 0.3326(18) 0.1367(6) 0.055(4) Uani d . 1 1
C C10 -0.0397(6) 0.3288(15) 0.2223(5) 0.043(3) Uani d . 1 1
H H10 -0.0665 0.3773 0.1971 0.052 Uiso calc R 1 1
C C11 -0.0565(7) 0.3323(17) 0.2785(5) 0.051(4) Uani d . 1 1
C C13 -0.1289(7) 0.421(2) 0.3469(6) 0.080(5) Uani d . 1 1
H H13 -0.1660 0.4788 0.3563 0.096 Uiso calc R 1 1
C C14 -0.0916(9) 0.350(2) 0.3848(7) 0.096(6) Uani d . 1 1
H H14 -0.1040 0.3526 0.4202 0.115 Uiso calc R 1 1
C C15 -0.0353(8) 0.274(2) 0.3700(6) 0.083(6) Uani d . 1 1
H H15 -0.0097 0.2252 0.3959 0.099 Uiso calc R 1 1
C C16 -0.0158(7) 0.2680(18) 0.3182(6) 0.065(4) Uani d . 1 1
H H16 0.0238 0.2220 0.3093 0.078 Uiso calc R 1 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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C13 C12 F1 . . 119.5(15)
C13 C12 C11 . . 124.6(16)
F1 C12 C11 . . 115.9(13)
I3 Pb1 I2 7_665 . 94.65(3)
I3 Pb1 I1 7_665 7_665 84.55(3)
I2 Pb1 I1 . 7_665 90.95(3)
I3 Pb1 I2 7_665 7_665 89.13(3)
I2 Pb1 I2 . 7_665 175.06(4)
I1 Pb1 I2 7_665 7_665 86.24(3)
I3 Pb1 I3 7_665 . 96.66(3)
I2 Pb1 I3 . . 89.01(3)
I1 Pb1 I3 7_665 . 178.79(3)
I2 Pb1 I3 7_665 . 93.71(3)
I3 Pb1 I1 7_665 . 179.26(3)
I2 Pb1 I1 . . 85.80(3)
I1 Pb1 I1 7_665 . 96.03(3)
I2 Pb1 I1 7_665 . 90.45(3)
I3 Pb1 I1 . . 82.76(3)
Pb1 I1 Pb1 7_655 . 75.16(2)
Pb1 I2 Pb1 . 7_655 75.97(2)
Pb1 I3 Pb1 7_655 . 75.88(2)
C1 N1 C9 . . 121.7(13)
C1 N1 N2 . . 120.8(12)
C9 N1 N2 . . 117.0(12)
C10 N2 N1 . . 111.8(11)
N1 C1 C2 . . 121.0(14)
N1 C1 H1 . . 119.5
C2 C1 H1 . . 119.5
C3 C2 C1 . . 118.6(13)
C3 C2 H2 . . 120.7
C1 C2 H2 . . 120.7
C4 C3 C2 . . 120.2(15)
C4 C3 H3 . . 119.9
C2 C3 H3 . . 119.9
C3 C4 C5 . . 122.9(16)
C3 C4 C9 . . 120.7(15)
C5 C4 C9 . . 116.5(15)
C6 C5 C4 . . 121.3(15)
C6 C5 H5 . . 119.4
C4 C5 H5 . . 119.4
C5 C6 C7 . . 121.4(15)
C5 C6 H6 . . 119.3
C7 C6 H6 . . 119.3
C8 C7 C6 . . 120.0(14)
C8 C7 H7 . . 120.0
C6 C7 H7 . . 120.0
C7 C8 C9 . . 120.0(14)
C7 C8 H8 . . 120.0
C9 C8 H8 . . 120.0
N1 C9 C8 . . 121.5(14)
N1 C9 C4 . . 117.6(14)
C8 C9 C4 . . 120.8(15)
N2 C10 C11 . . 118.4(12)
N2 C10 H10 . . 120.8
C11 C10 H10 . . 120.8
C16 C11 C12 . . 115.4(13)
C16 C11 C10 . . 122.6(13)
C12 C11 C10 . . 121.9(13)
C12 C13 C14 . . 119.9(16)
C12 C13 H13 . . 120.1
C14 C13 H13 . . 120.1
C13 C14 C15 . . 118.9(17)
C13 C14 H14 . . 120.6
C15 C14 H14 . . 120.6
C16 C15 C14 . . 122.0(16)
C16 C15 H15 . . 119.0
C14 C15 H15 . . 119.0
C15 C16 C11 . . 119.1(14)
C15 C16 H16 . . 120.5
C11 C16 H16 . . 120.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C12 C13 . 1.313(17)
C12 F1 . 1.359(16)
C12 C11 . 1.397(17)
Pb1 I3 7_665 3.1935(12)
Pb1 I2 . 3.1938(11)
Pb1 I1 7_665 3.2102(11)
Pb1 I2 7_665 3.2339(11)
Pb1 I3 . 3.2402(11)
Pb1 I1 . 3.2761(11)
I1 Pb1 7_655 3.2102(11)
I2 Pb1 7_655 3.2339(11)
I3 Pb1 7_655 3.1935(11)
N1 C1 . 1.324(14)
N1 C9 . 1.366(15)
N1 N2 . 1.427(13)
N2 C10 . 1.260(14)
C1 C2 . 1.437(17)
C1 H1 . 0.9300
C2 C3 . 1.366(17)
C2 H2 . 0.9300
C3 C4 . 1.358(18)
C3 H3 . 0.9300
C4 C5 . 1.418(18)
C4 C9 . 1.446(18)
C5 C6 . 1.323(17)
C5 H5 . 0.9300
C6 C7 . 1.440(18)
C6 H6 . 0.9300
C7 C8 . 1.335(18)
C7 H7 . 0.9300
C8 C9 . 1.399(18)
C8 H8 . 0.9300
C10 C11 . 1.457(16)
C10 H10 . 0.9300
C11 C16 . 1.407(17)
C13 C14 . 1.355(19)
C13 H13 . 0.9300
C14 C15 . 1.373(19)
C14 H14 . 0.9300
C15 C16 . 1.368(17)
C15 H15 . 0.9300
C16 H16 . 0.9300
