#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014460.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_7014460
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 Br I3 N2 Pb'
_chemical_formula_weight         850.02
_chemical_name_systematic
;
?
;
_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_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                 113.115(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2054(9)
_cell_length_b                   8.1916(5)
_cell_length_c                   20.1750(11)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8870
_cell_measurement_theta_min      3.0196
_cell_volume                     1855.2(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1199
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10292
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    16.230
_exptl_absorpt_correction_T_max  0.2937
_exptl_absorpt_correction_T_min  0.0700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.544
_refine_diff_density_min         -2.314
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0534
_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)+(0.0613P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                2084
_reflns_number_total             3629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00875C.TXT
_cod_data_source_block           obr-780406
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014460
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_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 0.99791(5) 1.03184(7) 0.75210(3) 0.0482(2) Uani 1 1 d U . .
I1 I 0.76520(9) 0.79434(12) 0.68206(5) 0.0555(3) Uani 1 1 d U . .
I2 I 1.05835(9) 0.77962(11) 0.88085(5) 0.0503(3) Uani 1 1 d . . .
I3 I 1.10383(9) 0.78965(11) 0.66687(5) 0.0502(3) Uani 1 1 d . . .
Br1 Br 0.64040(15) 0.2952(2) 0.62611(9) 0.0703(5) Uani 1 1 d . . .
C1 C 0.7242(17) 0.620(2) 0.8678(8) 0.063(5) Uani 1 1 d . . .
H1 H 0.7422 0.6689 0.8318 0.076 Uiso 1 1 calc R . .
C2 C 0.8048(16) 0.6226(19) 0.9383(10) 0.067(5) Uani 1 1 d . . .
H2 H 0.8779 0.6737 0.9493 0.080 Uiso 1 1 calc R . .
C3 C 0.7812(19) 0.554(2) 0.9910(10) 0.075(6) Uani 1 1 d . . .
H3 H 0.8345 0.5622 1.0388 0.090 Uiso 1 1 calc R . .
C4 C 0.679(2) 0.475(2) 0.9731(11) 0.092(7) Uani 1 1 d . . .
H4 H 0.6645 0.4188 1.0089 0.111 Uiso 1 1 calc R . .
C5 C 0.5907(18) 0.471(2) 0.9023(10) 0.073(5) Uani 1 1 d . . .
H5 H 0.5171 0.4212 0.8909 0.088 Uiso 1 1 calc R . .
C6 C 0.5553(12) 0.4805(16) 0.7341(7) 0.041(3) Uani 1 1 d . . .
H6 H 0.6286 0.4288 0.7467 0.050 Uiso 1 1 calc R . .
C7 C 0.4672(14) 0.4770(16) 0.6592(8) 0.046(4) Uani 1 1 d . . .
C8 C 0.4917(12) 0.3972(16) 0.6045(8) 0.044(3) Uani 1 1 d . . .
C9 C 0.4110(13) 0.3969(15) 0.5360(7) 0.045(3) Uani 1 1 d . . .
H9 H 0.4311 0.3513 0.5000 0.054 Uiso 1 1 calc R . .
C10 C 0.2991(16) 0.4630(19) 0.5181(9) 0.064(5) Uani 1 1 d . . .
H10 H 0.2414 0.4542 0.4715 0.077 Uiso 1 1 calc R . .
C11 C 0.2749(16) 0.5426(19) 0.5713(10) 0.069(5) Uani 1 1 d . . .
H11 H 0.2014 0.5931 0.5596 0.083 Uiso 1 1 calc R . .
C12 C 0.3582(15) 0.5481(18) 0.6415(9) 0.063(5) Uani 1 1 d . . .
H12 H 0.3399 0.6004 0.6768 0.075 Uiso 1 1 calc R . .
N1 N 0.6211(12) 0.5457(13) 0.8521(7) 0.047(3) Uani 1 1 d . . .
N2 N 0.5298(12) 0.5551(16) 0.7814(7) 0.063(4) 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'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Pb1 I3 91.35(3) . 2_756 ?
I2 Pb1 I3 91.32(3) . . ?
I3 Pb1 I3 176.93(3) 2_756 . ?
I2 Pb1 I2 177.99(3) . 2_756 ?
I3 Pb1 I2 90.63(3) 2_756 2_756 ?
I3 Pb1 I2 86.69(3) . 2_756 ?
I2 Pb1 I1 81.35(3) . . ?
I3 Pb1 I1 99.66(3) 2_756 . ?
I3 Pb1 I1 82.24(3) . . ?
I2 Pb1 I1 98.64(3) 2_756 . ?
I2 Pb1 I1 101.65(3) . 2_756 ?
I3 Pb1 I1 79.96(3) 2_756 2_756 ?
I3 Pb1 I1 98.02(3) . 2_756 ?
I2 Pb1 I1 78.38(3) 2_756 2_756 ?
I1 Pb1 I1 176.98(3) . 2_756 ?
Pb1 I1 Pb1 75.42(2) . 2_746 ?
Pb1 I2 Pb1 79.81(2) . 2_746 ?
Pb1 I3 Pb1 79.39(2) 2_746 . ?
N1 C1 C2 119.1(15) . . ?
N1 C1 H1 120.5 . . ?
C2 C1 H1 120.5 . . ?
C3 C2 C1 121.8(18) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 117.7(19) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 123.2(19) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
N1 C5 C4 115.1(18) . . ?
N1 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
N2 C6 C7 119.1(13) . . ?
N2 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C12 C7 C8 118.5(14) . . ?
C12 C7 C6 120.2(13) . . ?
C8 C7 C6 121.2(13) . . ?
C9 C8 C7 120.6(13) . . ?
C9 C8 Br1 119.1(10) . . ?
C7 C8 Br1 120.3(11) . . ?
C8 C9 C10 121.2(14) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 118.3(15) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 121.0(16) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 120.1(15) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C1 N1 C5 122.9(15) . . ?
C1 N1 N2 120.9(13) . . ?
C5 N1 N2 115.9(15) . . ?
C6 N2 N1 113.5(12) . . ?
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 3.1711(11) . ?
Pb1 I3 3.2044(10) 2_756 ?
Pb1 I3 3.2109(10) . ?
Pb1 I2 3.2156(11) 2_756 ?
Pb1 I1 3.2708(12) . ?
Pb1 I1 3.4252(12) 2_756 ?
I1 Pb1 3.4252(12) 2_746 ?
I2 Pb1 3.2156(11) 2_746 ?
I3 Pb1 3.2044(10) 2_746 ?
Br1 C8 1.887(13) . ?
C1 N1 1.32(2) . ?
C1 C2 1.37(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.33(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.33(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.41(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.353(18) . ?
C5 H5 0.9300 . ?
C6 N2 1.271(16) . ?
C6 C7 1.472(18) . ?
C6 H6 0.9300 . ?
C7 C12 1.37(2) . ?
C7 C8 1.412(17) . ?
C8 C9 1.346(17) . ?
C9 C10 1.38(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.38(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N1 N2 1.425(17) . ?
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 Pb1 -46.88(2) . . . 2_746 ?
I3 Pb1 I1 Pb1 -136.78(3) 2_756 . . 2_746 ?
I3 Pb1 I1 Pb1 45.66(2) . . . 2_746 ?
I2 Pb1 I1 Pb1 131.09(3) 2_756 . . 2_746 ?
I1 Pb1 I1 Pb1 140.8(5) 2_756 . . 2_746 ?
I3 Pb1 I2 Pb1 149.42(3) 2_756 . . 2_746 ?
I3 Pb1 I2 Pb1 -32.09(3) . . . 2_746 ?
I2 Pb1 I2 Pb1 -40.1(8) 2_756 . . 2_746 ?
I1 Pb1 I2 Pb1 49.86(2) . . . 2_746 ?
I1 Pb1 I2 Pb1 -130.55(3) 2_756 . . 2_746 ?
I2 Pb1 I3 Pb1 32.26(3) . . . 2_746 ?
I3 Pb1 I3 Pb1 -177.2(4) 2_756 . . 2_746 ?
I2 Pb1 I3 Pb1 -148.02(3) 2_756 . . 2_746 ?
I1 Pb1 I3 Pb1 -48.83(2) . . . 2_746 ?
I1 Pb1 I3 Pb1 134.22(3) 2_756 . . 2_746 ?
N1 C1 C2 C3 -1(2) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C2 C3 C4 C5 -5(3) . . . . ?
C3 C4 C5 N1 4(3) . . . . ?
N2 C6 C7 C12 -2(2) . . . . ?
N2 C6 C7 C8 179.3(13) . . . . ?
C12 C7 C8 C9 3(2) . . . . ?
C6 C7 C8 C9 -179.1(13) . . . . ?
C12 C7 C8 Br1 -179.4(11) . . . . ?
C6 C7 C8 Br1 -1.0(17) . . . . ?
C7 C8 C9 C10 -5(2) . . . . ?
Br1 C8 C9 C10 176.8(11) . . . . ?
C8 C9 C10 C11 6(2) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C8 C7 C12 C11 -1(2) . . . . ?
C6 C7 C12 C11 -179.0(14) . . . . ?
C10 C11 C12 C7 1(3) . . . . ?
C2 C1 N1 C5 0(2) . . . . ?
C2 C1 N1 N2 172.9(12) . . . . ?
C4 C5 N1 C1 -1(2) . . . . ?
C4 C5 N1 N2 -175.0(14) . . . . ?
C7 C6 N2 N1 178.4(12) . . . . ?
C1 N1 N2 C6 68.0(16) . . . . ?
C5 N1 N2 C6 -118.3(15) . . . . ?
