#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014457.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_7014457
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 H11 I3 N2 Pb'
_chemical_formula_weight         771.12
_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                 100.913(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1409(19)
_cell_length_b                   22.136(4)
_cell_length_c                   8.0822(15)
_cell_measurement_reflns_used    4323
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3836
_cell_measurement_theta_min      2.2427
_cell_volume                     1781.5(6)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15604
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    14.656
_exptl_absorpt_correction_T_max  0.8673
_exptl_absorpt_correction_T_min  0.5277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0301
_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)+(0.0122P)²+1.1697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                3089
_reflns_number_total             4156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00875C.TXT
_cod_data_source_block           ben-780403
_cod_original_cell_volume        1781.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014457
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 0.21920(2) 0.252425(10) 0.72701(3) 0.04373(8) Uani 1 1 d . . .
I1 I 0.21353(4) 0.367031(18) 0.94610(6) 0.05236(12) Uani 1 1 d . . .
I2 I 0.45264(4) 0.294770(19) 0.53886(6) 0.05447(12) Uani 1 1 d . . .
I3 I -0.00065(5) 0.30231(2) 0.43115(6) 0.05919(13) Uani 1 1 d . . .
N1 N 0.3684(6) 0.4833(3) 0.3238(8) 0.0696(17) Uani 1 1 d . . .
N2 N 0.4735(7) 0.4471(3) 0.2613(8) 0.0733(18) Uani 1 1 d . . .
C1 C 0.2669(8) 0.4544(3) 0.3851(10) 0.068(2) Uani 1 1 d . . .
H1 H 0.2653 0.4124 0.3899 0.082 Uiso 1 1 calc R . .
C2 C 0.1688(9) 0.4873(4) 0.4387(12) 0.086(3) Uani 1 1 d . . .
H2 H 0.1000 0.4674 0.4778 0.103 Uiso 1 1 calc R . .
C3 C 0.1708(8) 0.5493(3) 0.4356(11) 0.079(2) Uani 1 1 d . . .
H3 H 0.1028 0.5712 0.4707 0.095 Uiso 1 1 calc R . .
C4 C 0.2730(8) 0.5787(3) 0.3806(9) 0.0637(19) Uani 1 1 d . . .
H4 H 0.2760 0.6207 0.3825 0.076 Uiso 1 1 calc R . .
C5 C 0.3712(7) 0.5470(3) 0.3226(8) 0.0505(16) Uani 1 1 d . . .
H5 H 0.4391 0.5673 0.2827 0.061 Uiso 1 1 calc R . .
C6 C 0.5533(6) 0.4709(2) 0.1810(7) 0.0358(13) Uani 1 1 d . . .
H6 H 0.5523 0.5121 0.1575 0.043 Uiso 1 1 calc R . .
C7 C 0.6438(5) 0.4316(2) 0.1292(7) 0.0328(12) Uani 1 1 d . . .
C8 C 0.7623(7) 0.4558(3) 0.1219(9) 0.0600(18) Uani 1 1 d . . .
H8 H 0.7788 0.4959 0.1536 0.072 Uiso 1 1 calc R . .
C9 C 0.8599(7) 0.4231(3) 0.0689(9) 0.0592(18) Uani 1 1 d . . .
H9 H 0.9428 0.4405 0.0654 0.071 Uiso 1 1 calc R . .
C10 C 0.8346(8) 0.3644(3) 0.0208(9) 0.065(2) Uani 1 1 d . . .
H10 H 0.9008 0.3410 -0.0132 0.078 Uiso 1 1 calc R . .
C11 C 0.7114(7) 0.3406(3) 0.0232(10) 0.066(2) Uani 1 1 d . . .
H11 H 0.6918 0.3010 -0.0118 0.079 Uiso 1 1 calc R . .
C12 C 0.6161(7) 0.3755(3) 0.0778(9) 0.0610(18) Uani 1 1 d . . .
H12 H 0.5313 0.3595 0.0786 0.073 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'
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
I1 Pb1 I3 93.428(17) . . ?
I1 Pb1 I2 97.332(15) . . ?
I3 Pb1 I2 91.010(19) . . ?
I1 Pb1 I3 85.779(16) . 4_566 ?
I3 Pb1 I3 93.51(2) . 4_566 ?
I2 Pb1 I3 174.356(14) . 4_566 ?
I1 Pb1 I2 84.871(16) . 4_566 ?
I3 Pb1 I2 177.973(14) . 4_566 ?
I2 Pb1 I2 88.118(19) . 4_566 ?
I3 Pb1 I2 87.470(19) 4_566 4_566 ?
Pb1 I2 Pb1 77.296(17) . 4_565 ?
Pb1 I3 Pb1 78.421(17) . 4_565 ?
C1 N1 C5 118.9(6) . . ?
C1 N1 N2 120.0(6) . . ?
C5 N1 N2 121.1(6) . . ?
C6 N2 N1 121.7(6) . . ?
C2 C1 N1 120.2(7) . . ?
C1 C2 C3 120.8(7) . . ?
C4 C3 C2 119.8(7) . . ?
C3 C4 C5 120.7(7) . . ?
C4 C5 N1 119.6(7) . . ?
N2 C6 C7 115.1(5) . . ?
C12 C7 C8 120.4(6) . . ?
C12 C7 C6 124.8(6) . . ?
C8 C7 C6 114.5(5) . . ?
C7 C8 C9 121.2(6) . . ?
C8 C9 C10 119.2(7) . . ?
C11 C10 C9 119.2(7) . . ?
C10 C11 C12 119.4(7) . . ?
C7 C12 C11 120.5(7) . . ?
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 I1 3.1005(6) . ?
Pb1 I3 3.1447(6) . ?
Pb1 I2 3.1871(6) . ?
Pb1 I3 3.2486(6) 4_566 ?
Pb1 I2 3.2846(6) 4_566 ?
I2 Pb1 3.2846(6) 4_565 ?
I3 Pb1 3.2487(6) 4_565 ?
N1 C1 1.381(9) . ?
N1 C5 1.409(8) . ?
N1 N2 1.496(8) . ?
N2 C6 1.246(8) . ?
C1 C2 1.368(10) . ?
C2 C3 1.372(10) . ?
C3 C4 1.369(10) . ?
C4 C5 1.372(9) . ?
C6 C7 1.386(7) . ?
C7 C12 1.322(8) . ?
C7 C8 1.327(8) . ?
C8 C9 1.359(9) . ?
C9 C10 1.367(10) . ?
C10 C11 1.359(10) . ?
C11 C12 1.374(9) . ?
