#------------------------------------------------------------------------------
#$Date: 2019-11-26 07:04:10 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/30/4133055.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_4133055
loop_
_publ_author_name
'Hua, Xiu-Ni'
'Liao, Wei-Qiang'
'Tang, Yuan-Yuan'
'Li, Peng-Fei'
'Shi, Ping-Ping'
'Zhao, Dewei'
'Xiong, Ren-Gen'
_publ_section_title
;
 A Room-Temperature Hybrid Lead Iodide Perovskite Ferroelectric.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12296
_journal_page_last               12302
_journal_paper_doi               10.1021/jacs.8b08286
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '[(ICH2)(CH3)3N)], PbI3'
_chemical_formula_sum            'C12 H33 I12 N3 Pb3'
_chemical_formula_weight         2363.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.635(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4058(12)
_cell_length_b                   9.7389(4)
_cell_length_c                   21.1026(11)
_cell_measurement_reflns_used    6338
_cell_measurement_temperature    318(2)
_cell_measurement_theta_max      31.5560
_cell_measurement_theta_min      2.5570
_cell_volume                     4372.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      318(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23089
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.647
_diffrn_reflns_theta_min         2.360
_exptl_absorpt_coefficient_mu    20.005
_exptl_absorpt_correction_T_max  0.012
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.591
_exptl_crystal_description       needle
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.346
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         6339
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0755P)²+67.0761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3670
_reflns_number_total             6339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b08286_si_007.cif
_cod_data_source_block           C2M
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4133055
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C2 C 0.9239(14) 0.0000 0.2988(15) 0.168(9) Uani 1 2 d DS TU P
H2A H 0.9420 0.0000 0.3489 0.252 Uiso 1 2 d R U P
H2B H 0.8984 0.0805 0.2817 0.252 Uiso 1 1 d R U .
C5 C 0.3411(11) 0.126(3) 0.6747(14) 0.187(9) Uani 1 1 d D U .
H5A H 0.3658 0.1456 0.7231 0.281 Uiso 1 1 d R U .
H5B H 0.3683 0.1125 0.6515 0.281 Uiso 1 1 d R U .
H5C H 0.3131 0.2008 0.6535 0.281 Uiso 1 1 d R U .
C4 C 0.2517(11) 0.0000 0.5945(10) 0.163(7) Uani 1 2 d DS TU P
H4A H 0.2156 0.0510 0.5915 0.195 Uiso 0.5 1 d R U P
H4B H 0.2389 -0.0923 0.5792 0.195 Uiso 0.5 1 d DR U P
N2 N 0.3044(11) 0.0000 0.6673(12) 0.142(7) Uani 1 2 d DS TU P
I9 I 0.49495(8) 0.0000 0.34667(8) 0.0947(5) Uani 1 2 d S T P
Pb1 Pb 0.0000 0.0000 0.0000 0.0558(3) Uani 1 4 d S T P
Pb2 Pb 0.17480(3) 0.0000 0.15265(4) 0.0596(2) Uani 1 2 d S T P
Pb3 Pb 0.34440(3) 0.0000 0.31636(4) 0.0700(2) Uani 1 2 d S T P
Pb4 Pb 0.5000 0.0000 0.5000 0.0662(3) Uani 1 4 d S T P
I6 I 0.28428(5) 0.22490(12) 0.18822(6) 0.0818(3) Uani 1 1 d . . .
I5 I 0.06400(5) 0.22415(11) 0.12118(6) 0.0814(3) Uani 1 1 d . . .
I7 I 0.20737(7) 0.0000 0.31424(8) 0.0866(5) Uani 1 2 d S T P
I4 I -0.13049(7) 0.0000 0.01696(8) 0.0962(5) Uani 1 2 d S T P
I8 I 0.38954(6) 0.22629(13) 0.43374(7) 0.1012(4) Uani 1 1 d . . .
I3 I 0.05621(8) 0.5000 0.83639(9) 0.1034(6) Uani 1 2 d DS T P
I1 I 1.0770(2) 0.0720(4) 0.41603(19) 0.1697(18) Uani 0.5 1 d D U P
I2 I 0.2940(3) 0.0918(8) 0.5296(2) 0.285(5) Uani 0.5 1 d D U P
N3 N 0.1491(8) 0.5000 0.9931(9) 0.094(4) Uani 1 2 d DS TU P
N1 N 0.9717(12) 0.0000 0.2745(12) 0.157(7) Uani 1 2 d DS TU P
C7 C 0.0846(9) 0.5000 0.9496(8) 0.112(6) Uani 1 2 d DS TU P
H7A H 0.0664 0.4206 0.9609 0.135 Uiso 1 1 d R U .
C3 C 0.9397(14) 0.0000 0.2011(10) 0.168(9) Uani 1 2 d DS TU P
H3A H 0.9689 0.0000 0.1799 0.252 Uiso 1 2 d R U P
H3B H 0.9137 -0.0805 0.1868 0.252 Uiso 1 1 d R U .
C8 C 0.1797(10) 0.383(2) 0.9831(11) 0.163(8) Uani 1 1 d D U .
H8A H 0.1756 0.3786 0.9360 0.245 Uiso 1 1 d R U .
H8B H 0.2234 0.3834 1.0146 0.245 Uiso 1 1 d R U .
H8C H 0.1596 0.3045 0.9925 0.245 Uiso 1 1 d R U .
C1 C 1.0147(10) 0.099(3) 0.3033(9) 0.180(7) Uani 1 1 d D U .
H1A H 1.0352 0.0922 0.3532 0.269 Uiso 0.5 1 d R U P
H1B H 1.0457 0.0996 0.2846 0.269 Uiso 1 1 d R U .
H1C H 0.9910 0.1833 0.2907 0.269 Uiso 1 1 d R U .
C9 C 0.1568(12) 0.5000 1.0642(8) 0.120(7) Uani 1 2 d DS TU P
H9A H 0.1374 0.5805 1.0727 0.180 Uiso 1 1 d R U .
H9C H 0.2007 0.5000 1.0946 0.180 Uiso 1 2 d R U P
C6 C 0.2724(15) 0.0000 0.7156(13) 0.168(9) Uani 1 2 d DS TU P
H6A H 0.3004 0.0270 0.7620 0.252 Uiso 0.5 1 d R U P
H6B H 0.2380 0.0635 0.6974 0.252 Uiso 0.5 1 d R U P
H6C H 0.2566 -0.0905 0.7167 0.252 Uiso 0.5 1 d R U P
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
N2 C4 I2 104.2(13) . 6
N2 C4 I2 104.2(13) . .
I2 C4 I2 48.3(6) 6 .
C5 N2 C5 113(3) 6 .
C5 N2 C6 111.4(13) 6 .
C5 N2 C6 111.4(13) . .
C5 N2 C4 107.5(12) 6 .
C5 N2 C4 107.5(12) . .
C6 N2 C4 105.4(15) . .
Pb4 I9 Pb3 77.42(4) . .
I5 Pb1 I5 94.56(4) 5 6
I5 Pb1 I5 85.44(4) 5 2
I5 Pb1 I5 180.00(6) 6 2
I5 Pb1 I5 180.0 5 .
I5 Pb1 I5 85.44(4) 6 .
I5 Pb1 I5 94.56(4) 2 .
I5 Pb1 I4 86.53(3) 5 .
I5 Pb1 I4 93.47(3) 6 .
I5 Pb1 I4 86.53(3) 2 .
I5 Pb1 I4 93.47(3) . .
I5 Pb1 I4 93.47(3) 5 5
I5 Pb1 I4 86.53(3) 6 5
I5 Pb1 I4 93.47(3) 2 5
I5 Pb1 I4 86.53(3) . 5
I4 Pb1 I4 180.0 . 5
I7 Pb2 I6 86.44(3) . .
I7 Pb2 I6 86.44(3) . 6
I6 Pb2 I6 85.95(4) . 6
I7 Pb2 I5 91.92(3) . .
I6 Pb2 I5 94.64(3) . .
I6 Pb2 I5 178.23(4) 6 .
I7 Pb2 I5 91.92(3) . 6
I6 Pb2 I5 178.23(4) . 6
I6 Pb2 I5 94.64(3) 6 6
I5 Pb2 I5 84.72(4) . 6
I7 Pb2 I4 175.96(4) . 5
I6 Pb2 I4 96.51(3) . 5
I6 Pb2 I4 96.51(3) 6 5
I5 Pb2 I4 85.10(3) . 5
I5 Pb2 I4 85.10(3) 6 5
I8 Pb3 I8 88.77(6) 6 .
I8 Pb3 I7 90.96(4) 6 .
I8 Pb3 I7 90.96(4) . .
I8 Pb3 I6 93.93(3) 6 6
I8 Pb3 I6 174.83(4) . 6
I7 Pb3 I6 84.60(3) . 6
I8 Pb3 I6 174.83(4) 6 .
I8 Pb3 I6 93.93(3) . .
I7 Pb3 I6 84.60(3) . .
I6 Pb3 I6 83.04(4) 6 .
I8 Pb3 I9 82.35(3) 6 .
I8 Pb3 I9 82.35(3) . .
I7 Pb3 I9 170.61(5) . .
I6 Pb3 I9 102.36(3) 6 .
I6 Pb3 I9 102.36(3) . .
I9 Pb4 I9 180.0 . 5_656
I9 Pb4 I8 82.91(3) . .
I9 Pb4 I8 97.09(3) 5_656 .
I9 Pb4 I8 82.91(3) . 6
I9 Pb4 I8 97.09(3) 5_656 6
I8 Pb4 I8 85.79(5) . 6
I9 Pb4 I8 97.09(3) . 2_656
I9 Pb4 I8 82.91(3) 5_656 2_656
I8 Pb4 I8 94.21(5) . 2_656
I8 Pb4 I8 180.00(4) 6 2_656
I9 Pb4 I8 97.09(3) . 5_656
I9 Pb4 I8 82.91(3) 5_656 5_656
I8 Pb4 I8 180.0 . 5_656
I8 Pb4 I8 94.21(5) 6 5_656
I8 Pb4 I8 85.79(5) 2_656 5_656
Pb2 I6 Pb3 76.43(3) . .
Pb1 I5 Pb2 76.91(2) . .
Pb2 I7 Pb3 78.73(4) . .
Pb1 I4 Pb2 76.24(4) . 5
Pb3 I8 Pb4 79.00(3) . .
I1 I1 C1 96.9(7) 6 .
I2 I2 C4 65.9(3) 6 .
C7 N3 C8 112.1(12) . .
C7 N3 C8 112.1(12) . 6_565
C8 N3 C8 108(3) . 6_565
C7 N3 C9 108.4(14) . .
C8 N3 C9 107.9(12) . .
C8 N3 C9 107.9(12) 6_565 .
C1 N1 C1 92(3) 6 .
C1 N1 C2 113.1(14) 6 .
C1 N1 C2 113.1(14) . .
C1 N1 C3 116.8(13) 6 .
C1 N1 C3 116.8(13) . .
C2 N1 C3 105.1(16) . .
N3 C7 I3 117.9(13) . .
N1 C1 C1 43.9(15) . 6
N1 C1 I1 115.4(17) . .
C1 C1 I1 83.1(7) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N1 1.412(17) .
C5 N2 1.465(14) .
C4 N2 1.516(17) .
C4 I2 2.187(17) 6
C4 I2 2.187(17) .
N2 C5 1.465(14) 6
N2 C6 1.496(17) .
I9 Pb4 3.1882(16) .
I9 Pb3 3.3087(18) .
Pb1 I5 3.2179(10) 5
Pb1 I5 3.2179(10) 6
Pb1 I5 3.2179(10) 2
Pb1 I5 3.2180(10) .
Pb1 I4 3.2199(15) .
Pb1 I4 3.2200(15) 5
Pb2 I7 3.1688(16) .
Pb2 I6 3.2131(11) .
Pb2 I6 3.2132(11) 6
Pb2 I5 3.2398(11) .
Pb2 I5 3.2398(11) 6
Pb2 I4 3.2851(17) 5
Pb3 I8 3.1507(13) 6
Pb3 I8 3.1507(13) .
Pb3 I7 3.1887(18) .
Pb3 I6 3.3041(12) 6
Pb3 I6 3.3041(12) .
Pb4 I9 3.1883(16) 5_656
Pb4 I8 3.2377(12) .
Pb4 I8 3.2377(12) 6
Pb4 I8 3.2377(12) 2_656
Pb4 I8 3.2377(12) 5_656
I4 Pb2 3.2850(17) 5
I3 C7 2.197(15) .
I1 I1 1.403(8) 6
I1 C1 2.229(15) .
I2 I2 1.788(15) 6
N3 C7 1.402(16) .
N3 C8 1.408(14) .
N3 C8 1.408(14) 6_565
N3 C9 1.434(16) .
N1 C1 1.345(15) 6
N1 C1 1.345(15) .
N1 C3 1.412(17) .
C1 C1 1.94(6) 6
