#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014465.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_7014465
loop_
_publ_author_name
'Duan, Hai-Bao'
'Zhao, Hai-Rong'
'Ren, Xiao-Ming'
'Zhou, Hong'
'Tian, Zheng-Fang'
'Jin, Wan-Qin'
_publ_section_title
;
 Inorganic-organic hybrid compounds based on face-sharing octahedral
 [PbI(3)](∞ ) chains: self-assemblies, crystal structures, and
 ferroelectric, photoluminescence properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1672
_journal_page_last               1683
_journal_paper_doi               10.1039/c0dt00875c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C12 H10 F I3 N2 Pb'
_chemical_formula_weight         789.11
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.139(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.693(2)
_cell_length_b                   22.527(4)
_cell_length_c                   15.988(3)
_cell_measurement_reflns_used    2339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8752
_cell_measurement_theta_min      2.7036
_cell_volume                     3982.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  '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  0.2221
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11043
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    13.121
_exptl_absorpt_correction_T_max  0.3537
_exptl_absorpt_correction_T_min  0.1105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.572
_refine_diff_density_min         -3.100
_refine_diff_density_rms         0.328
_refine_ls_extinction_coef       0.00050(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0608
_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)+(0.0736P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                2384
_reflns_number_total             3876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00875C.TXT
_cod_data_source_block           pf-780411
_cod_original_cell_volume        3982.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7014465
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
Pb1 Pb 0.5000 0.5000 0.0000 0.0419(3) Uani 1 2 d S . .
Pb2 Pb 0.5000 0.50649(3) 0.2500 0.0400(3) Uani 1 2 d S . .
I1 I 0.39093(8) 0.60358(4) 0.06356(7) 0.0514(3) Uani 1 1 d . . .
I2 I 0.38493(9) 0.40750(4) 0.07059(7) 0.0550(3) Uani 1 1 d . . .
I3 I 0.72940(9) 0.50191(4) 0.24460(9) 0.0610(3) Uani 1 1 d . . .
N1 N 0.4615(10) 0.2091(5) 0.0634(7) 0.049(3) Uani 1 1 d . . .
N2 N 0.4103(10) 0.2349(5) 0.1097(8) 0.060(3) Uani 1 1 d . . .
F1 F 0.1504(8) 0.2866(5) 0.3226(7) 0.093(3) Uani 1 1 d . . .
C1 C 0.4840(15) 0.1502(6) 0.0675(11) 0.075(5) Uani 1 1 d . . .
H1 H 0.4608 0.1235 0.0972 0.090 Uiso 1 1 calc R . .
C2 C 0.5425(17) 0.1316(7) 0.0258(12) 0.085(5) Uani 1 1 d . . .
H2 H 0.5607 0.0915 0.0292 0.103 Uiso 1 1 calc R . .
C3 C 0.5746(13) 0.1693(6) -0.0200(10) 0.058(4) Uani 1 1 d . . .
H3 H 0.6111 0.1552 -0.0502 0.069 Uiso 1 1 calc R . .
C4 C 0.5519(12) 0.2292(6) -0.0209(10) 0.052(3) Uani 1 1 d . . .
H4 H 0.5744 0.2563 -0.0505 0.062 Uiso 1 1 calc R . .
C5 C 0.4957(10) 0.2480(6) 0.0224(9) 0.047(3) Uani 1 1 d . . .
H5 H 0.4813 0.2883 0.0232 0.056 Uiso 1 1 calc R . .
C6 C 0.3503(11) 0.2020(6) 0.1279(9) 0.046(3) Uani 1 1 d . . .
H6 H 0.3402 0.1621 0.1096 0.055 Uiso 1 1 calc R . .
C7 C 0.2959(7) 0.2255(3) 0.1776(6) 0.042(3) Uani 1 1 d G . .
C8 C 0.3048(7) 0.2844(3) 0.2027(7) 0.052(3) Uani 1 1 d G . .
H8 H 0.3439 0.3106 0.1866 0.063 Uiso 1 1 calc R . .
C9 C 0.2561(8) 0.3047(3) 0.2516(7) 0.057(4) Uani 1 1 d G . .
H9 H 0.2622 0.3446 0.2686 0.068 Uiso 1 1 calc R . .
C10 C 0.1985(8) 0.2660(4) 0.2754(6) 0.053(3) Uani 1 1 d G . .
C11 C 0.1896(8) 0.2071(4) 0.2503(7) 0.067(4) Uani 1 1 d G . .
H11 H 0.1505 0.1809 0.2664 0.081 Uiso 1 1 calc R . .
C12 C 0.2383(8) 0.1869(3) 0.2014(7) 0.055(3) Uani 1 1 d G . .
H12 H 0.2322 0.1469 0.1844 0.067 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
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
I2 Pb1 I2 180.0 5_665 . ?
I2 Pb1 I1 93.20(3) 5_665 . ?
I2 Pb1 I1 86.80(3) . . ?
I2 Pb1 I1 86.80(3) 5_665 5_665 ?
I2 Pb1 I1 93.20(3) . 5_665 ?
I1 Pb1 I1 180.0 . 5_665 ?
I2 Pb1 I3 84.95(3) 5_665 5_665 ?
I2 Pb1 I3 95.05(3) . 5_665 ?
I1 Pb1 I3 95.12(3) . 5_665 ?
I1 Pb1 I3 84.88(3) 5_665 5_665 ?
I2 Pb1 I3 95.05(3) 5_665 . ?
I2 Pb1 I3 84.95(3) . . ?
I1 Pb1 I3 84.88(3) . . ?
I1 Pb1 I3 95.12(3) 5_665 . ?
I3 Pb1 I3 180.0 5_665 . ?
I3 Pb2 I3 176.30(4) . 2_655 ?
I3 Pb2 I2 85.75(3) . . ?
I3 Pb2 I2 91.68(3) 2_655 . ?
I3 Pb2 I2 91.68(3) . 2_655 ?
I3 Pb2 I2 85.75(3) 2_655 2_655 ?
I2 Pb2 I2 92.26(4) . 2_655 ?
I3 Pb2 I1 96.82(3) . 2_655 ?
I3 Pb2 I1 85.68(3) 2_655 2_655 ?
I2 Pb2 I1 176.94(2) . 2_655 ?
I2 Pb2 I1 86.01(3) 2_655 2_655 ?
I3 Pb2 I1 85.68(3) . . ?
I3 Pb2 I1 96.82(3) 2_655 . ?
I2 Pb2 I1 86.01(3) . . ?
I2 Pb2 I1 176.94(2) 2_655 . ?
I1 Pb2 I1 95.83(4) 2_655 . ?
Pb1 I1 Pb2 75.91(2) . . ?
Pb1 I2 Pb2 77.21(2) . . ?
Pb2 I3 Pb1 76.48(3) . . ?
C5 N1 C1 122.0(12) . . ?
C5 N1 N2 114.5(11) . . ?
C1 N1 N2 123.2(11) . . ?
C6 N2 N1 118.2(11) . . ?
N1 C1 C2 117.1(14) . . ?
N1 C1 H1 121.4 . . ?
C2 C1 H1 121.4 . . ?
C3 C2 C1 122.7(14) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 118.3(13) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 119.1(12) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 120.7(12) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N2 C6 C7 121.3(11) . . ?
N2 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C6 121.4(7) . . ?
C12 C7 C6 118.6(7) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
F1 C10 C9 119.4(7) . . ?
F1 C10 C11 120.6(7) . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C7 C12 C11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
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
Pb1 I2 3.1931(8) 5_665 ?
Pb1 I2 3.1931(8) . ?
Pb1 I1 3.2400(9) . ?
Pb1 I1 3.2400(9) 5_665 ?
Pb1 I3 3.2670(15) 5_665 ?
Pb1 I3 3.2670(15) . ?
Pb2 I3 3.1945(11) . ?
Pb2 I3 3.1945(11) 2_655 ?
Pb2 I2 3.2174(10) . ?
Pb2 I2 3.2174(10) 2_655 ?
Pb2 I1 3.2631(10) 2_655 ?
Pb2 I1 3.2631(10) . ?
N1 C5 1.333(16) . ?
N1 C1 1.356(16) . ?
N1 N2 1.408(14) . ?
N2 C6 1.262(14) . ?
F1 C10 1.343(11) . ?
C1 C2 1.376(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.352(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(18) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.471(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(5) . ?
C7 C12 1.371(5) . ?
C8 C9 1.371(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(5) . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I2 Pb1 I1 Pb2 -137.89(3) 5_665 . . . ?
I2 Pb1 I1 Pb2 42.11(3) . . . . ?
I1 Pb1 I1 Pb2 11(100) 5_665 . . . ?
I3 Pb1 I1 Pb2 136.90(2) 5_665 . . . ?
I3 Pb1 I1 Pb2 -43.10(2) . . . . ?
I3 Pb2 I1 Pb1 44.26(2) . . . . ?
I3 Pb2 I1 Pb1 -132.99(3) 2_655 . . . ?
I2 Pb2 I1 Pb1 -41.77(2) . . . . ?
I2 Pb2 I1 Pb1 13.9(4) 2_655 . . . ?
I1 Pb2 I1 Pb1 140.69(3) 2_655 . . . ?
I2 Pb1 I2 Pb2 72(100) 5_665 . . . ?
I1 Pb1 I2 Pb2 -42.57(3) . . . . ?
I1 Pb1 I2 Pb2 137.43(3) 5_665 . . . ?
I3 Pb1 I2 Pb2 -137.43(2) 5_665 . . . ?
I3 Pb1 I2 Pb2 42.57(2) . . . . ?
I3 Pb2 I2 Pb1 -43.71(2) . . . . ?
I3 Pb2 I2 Pb1 138.96(3) 2_655 . . . ?
I2 Pb2 I2 Pb1 -135.23(3) 2_655 . . . ?
I1 Pb2 I2 Pb1 169.3(4) 2_655 . . . ?
I1 Pb2 I2 Pb1 42.24(2) . . . . ?
I3 Pb2 I3 Pb1 88.779(12) 2_655 . . . ?
I2 Pb2 I3 Pb1 42.64(2) . . . . ?
I2 Pb2 I3 Pb1 134.78(2) 2_655 . . . ?
I1 Pb2 I3 Pb1 -139.04(2) 2_655 . . . ?
I1 Pb2 I3 Pb1 -43.67(2) . . . . ?
I2 Pb1 I3 Pb2 136.89(2) 5_665 . . . ?
I2 Pb1 I3 Pb2 -43.11(2) . . . . ?
I1 Pb1 I3 Pb2 44.13(2) . . . . ?
I1 Pb1 I3 Pb2 -135.87(2) 5_665 . . . ?
I3 Pb1 I3 Pb2 -31.03(4) 5_665 . . . ?
C5 N1 N2 C6 163.5(11) . . . . ?
C1 N1 N2 C6 -21.9(19) . . . . ?
C5 N1 C1 C2 -1(2) . . . . ?
N2 N1 C1 C2 -175.2(14) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C1 N1 C5 C4 2.3(19) . . . . ?
N2 N1 C5 C4 177.0(11) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
N1 N2 C6 C7 178.9(10) . . . . ?
N2 C6 C7 C8 2.3(15) . . . . ?
N2 C6 C7 C12 -175.9(10) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C9 -178.2(9) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 F1 -179.5(9) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
F1 C10 C11 C12 179.5(9) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C6 C7 C12 C11 178.2(9) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.483 0.250 145.2 47.8
2 0.000 0.517 0.750 145.2 45.8
3 0.500 0.017 0.750 145.2 45.8
4 0.500 0.983 1.250 145.2 47.8
