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#$Date: 2019-11-17 07:09:59 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/91/1549185.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_1549185
loop_
_publ_author_name
'Xue, Chen'
'Yao, Zhi-Yuan'
'Zhang, Jin'
'Liu, Wen-Long'
'Liu, Jian-Lan'
'Ren, Xiao-Ming'
_publ_section_title
;
 Extra thermo- and water-stable one-dimensional organic-inorganic hybrid
 perovskite [N-methyldabconium]PbI₃ showing switchable
 dielectric behaviour, conductivity and bright yellow-green emission.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4321
_journal_page_last               4324
_journal_paper_doi               10.1039/c8cc00786a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'I3 Pb, C7 H15 N2'
_chemical_formula_sum            'C7 H15 I3 N2 Pb'
_chemical_formula_weight         715.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-28 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6221(7)
_cell_length_b                   8.0211(3)
_cell_length_c                   20.4046(7)
_cell_measurement_reflns_used    3540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.586
_cell_measurement_theta_min      2.276
_cell_volume                     3047.83(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25874
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.586
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    17.119
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.117
_exptl_crystal_description       rod
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00082(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0175P)²+0.9238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2493
_reflns_number_total             3524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc00786a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1549184--1549185.cif.'
_cod_database_code               1549185
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
Pb1 Pb 0.24997(2) 0.89873(2) 0.39810(2) 0.03573(7) Uani 1 1 d . .
I1 I 0.11351(2) 1.14354(4) 0.40348(2) 0.04166(10) Uani 1 1 d . .
I2 I 0.19573(2) 0.64644(4) 0.28547(2) 0.04118(10) Uani 1 1 d . .
I3 I 0.32324(2) 1.14608(4) 0.50324(2) 0.05213(11) Uani 1 1 d . .
N1 N 0.91209(19) 0.8191(4) 0.36922(18) 0.0332(9) Uani 1 1 d . .
N2 N 0.9613(2) 0.5659(5) 0.3099(2) 0.0510(11) Uani 1 1 d . .
C1 C 0.8846(3) 0.9700(7) 0.4045(3) 0.0694(17) Uani 1 1 d . .
H1A H 0.9243 1.0391 0.4172 0.104 Uiso 1 1 calc R U
H1B H 0.8587 0.9358 0.4429 0.104 Uiso 1 1 calc R U
H1C H 0.8533 1.0316 0.3761 0.104 Uiso 1 1 calc R U
C2 C 0.8522(3) 0.7101(6) 0.3478(3) 0.0552(15) Uani 1 1 d . .
H2A H 0.8211 0.7702 0.3178 0.066 Uiso 1 1 calc R U
H2B H 0.8238 0.6762 0.3854 0.066 Uiso 1 1 calc R U
C3 C 0.8833(3) 0.5571(7) 0.3139(3) 0.0702(17) Uani 1 1 d . .
H3A H 0.8695 0.4578 0.3379 0.084 Uiso 1 1 calc R U
H3B H 0.8635 0.5486 0.2700 0.084 Uiso 1 1 calc R U
C4 C 0.9608(3) 0.7219(6) 0.4140(2) 0.0489(13) Uani 1 1 d . .
H4A H 0.9343 0.6844 0.4523 0.059 Uiso 1 1 calc R U
H4B H 1.0002 0.7917 0.4286 0.059 Uiso 1 1 calc R U
C5 C 0.9896(3) 0.5718(7) 0.3758(3) 0.0603(15) Uani 1 1 d . .
H5A H 1.0416 0.5781 0.3739 0.072 Uiso 1 1 calc R U
H5B H 0.9768 0.4700 0.3986 0.072 Uiso 1 1 calc R U
C6 C 0.9541(3) 0.8716(6) 0.3114(2) 0.0443(13) Uani 1 1 d . .
H6A H 0.9942 0.9403 0.3252 0.053 Uiso 1 1 calc R U
H6B H 0.9241 0.9372 0.2823 0.053 Uiso 1 1 calc R U
C7 C 0.9820(3) 0.7173(7) 0.2752(2) 0.0527(14) Uani 1 1 d . .
H7A H 0.9624 0.7149 0.2312 0.063 Uiso 1 1 calc R U
H7B H 1.0339 0.7227 0.2719 0.063 Uiso 1 1 calc R U
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
I2 Pb1 I1 83.977(9) 8_665 .
I2 Pb1 I2 88.672(10) 8_665 .
I1 Pb1 I2 99.215(9) . .
I2 Pb1 I3 87.825(10) 8_665 .
I1 Pb1 I3 86.325(9) . .
I2 Pb1 I3 173.102(11) . .
I2 Pb1 I3 173.201(11) 8_665 8_655
I1 Pb1 I3 91.535(10) . 8_655
I2 Pb1 I3 87.005(10) . 8_655
I3 Pb1 I3 97.005(12) . 8_655
I2 Pb1 I1 99.624(9) 8_665 8_655
I1 Pb1 I1 175.951(13) . 8_655
I2 Pb1 I1 82.789(9) . 8_655
I3 Pb1 I1 91.941(10) . 8_655
I3 Pb1 I1 85.041(9) 8_655 8_655
Pb1 I1 Pb1 76.479(7) . 8_665
Pb1 I2 Pb1 77.230(8) 8_655 .
Pb1 I3 Pb1 76.531(8) . 8_665
C6 N1 C2 109.3(4) . .
C6 N1 C1 109.5(4) . .
C2 N1 C1 111.2(4) . .
C6 N1 C4 108.3(4) . .
C2 N1 C4 109.1(4) . .
C1 N1 C4 109.4(4) . .
C5 N2 C3 108.4(4) . .
C5 N2 C7 109.2(4) . .
C3 N2 C7 109.3(4) . .
N1 C2 C3 108.8(4) . .
N2 C3 C2 111.4(4) . .
N1 C4 C5 108.0(4) . .
N2 C5 C4 111.8(4) . .
N1 C6 C7 109.5(4) . .
N2 C7 C6 110.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I2 3.2020(4) 8_665
Pb1 I1 3.2134(4) .
Pb1 I2 3.2244(4) .
Pb1 I3 3.2250(4) .
Pb1 I3 3.2507(4) 8_655
Pb1 I1 3.2658(4) 8_655
I1 Pb1 3.2658(4) 8_665
I2 Pb1 3.2019(4) 8_655
I3 Pb1 3.2507(4) 8_665
N1 C6 1.477(5) .
N1 C2 1.484(6) .
N1 C1 1.498(6) .
N1 C4 1.505(6) .
N2 C5 1.444(6) .
N2 C3 1.456(6) .
N2 C7 1.457(6) .
C2 C3 1.523(7) .
C4 C5 1.533(7) .
C6 C7 1.532(6) .
