#------------------------------------------------------------------------------
#$Date: 2021-06-04 04:05:48 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000502.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_8000502
loop_
_publ_author_name
'Huang, Xue-Qin'
'Zhang, Hua'
'Wang, Fang'
'Gan, Tian'
'Xu, Zhe-Kun'
'Wang, Zhong-Xia'
_publ_section_title
;
 A Photoluminescent Lead Bromide Hybrid Perovskite Molecular Ferroelastic
 Semiconductor with Sequential High-Tc Phase
 Transitions.
;
_journal_issue                   21
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              5221
_journal_page_last               5227
_journal_paper_doi               10.1021/acs.jpclett.1c01473
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'Br3 Pb, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Br3 N O Pb'
_chemical_formula_weight         537.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.343(4)
_cell_length_b                   7.8403(14)
_cell_length_c                   10.165(3)
_cell_measurement_reflns_used    467
_cell_measurement_temperature    393(2)
_cell_measurement_theta_max      17.4140
_cell_measurement_theta_min      2.4030
_cell_volume                     1222.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      393(2)
_diffrn_measured_fraction_theta_full 0.517
_diffrn_measured_fraction_theta_max 0.416
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.517
_diffrn_reflns_Laue_measured_fraction_max 0.416
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3252
_diffrn_reflns_point_group_measured_fraction_full 0.517
_diffrn_reflns_point_group_measured_fraction_max 0.416
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         2.403
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    23.520
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         834
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.688
_refine_ls_R_factor_all          0.2539
_refine_ls_R_factor_gt           0.1143
_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)+(0.1088P)²+10.0218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2484
_refine_ls_wR_factor_ref         0.3099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                326
_reflns_number_total             834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c01473_si_002.cif
_cod_data_source_block           DeanolPbBr3_393K
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 8000502--8000504.cif.
;
_cod_database_code               8000502
_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+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.316(10) 0.2500 0.106(10) 0.93(11) Uani 1 2 d DS TU P . .
H1D H 0.3155 0.1352 0.1061 1.113 Uiso 0.5 1 d R U P . .
C3 C 0.371(13) 0.2500 0.000(15) 0.93(11) Uani 1 2 d DS TU P . .
H3A H 0.4254 0.2891 0.0349 1.113 Uiso 0.5 1 d R U P . .
H3B H 0.3538 0.3236 -0.0707 1.113 Uiso 0.5 1 d R U P . .
Pb1 Pb 0.5000 0.0000 0.5000 0.1328(18) Uani 1 2 d S . P . .
Br2 Br 0.6465(9) -0.2500 0.447(2) 0.183(5) Uani 1 2 d S T P . .
Br3 Br 0.6049(9) 0.2500 0.6647(15) 0.176(5) Uani 1 2 d S T P . .
C2 C 0.345(16) 0.2500 0.234(12) 0.93(11) Uani 1 2 d DS TU P . .
H2A H 0.4067 0.2500 0.2452 1.391 Uiso 1 2 d R U P . .
H2B H 0.3204 0.3500 0.2745 1.391 Uiso 0.5 1 d R U P . .
H2C H 0.3204 0.1500 0.2745 1.391 Uiso 0.5 1 d R U P . .
C1 C 0.226(10) 0.2500 0.09(2) 0.93(11) Uani 1 2 d DS TU P . .
H1A H 0.2177 0.2500 0.0000 1.391 Uiso 1 2 d R U P . .
H1B H 0.2000 0.1500 0.1309 1.391 Uiso 0.5 1 d R U P . .
H1C H 0.2000 0.3500 0.1309 1.391 Uiso 0.5 1 d R U P . .
Br1 Br 0.5414(6) 0.2500 0.2821(10) 0.167(4) Uani 1 2 d S T P . .
O1 O 0.436(17) -0.01(3) 0.05(3) 0.93(11) Uani 0.5 1 d D U P . .
H1F H 0.4064 -0.0601 0.1048 1.113 Uiso 0.5 1 d R U P . .
C4 C 0.378(16) 0.068(5) -0.044(16) 0.93(11) Uani 0.5 1 d D U P . .
H4A H 0.4073 0.0630 -0.1273 1.113 Uiso 0.5 1 d R U P . .
H4B H 0.3219 0.0160 -0.0519 1.113 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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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
C3 N1 C2 122.9(14) . . ?
C3 N1 C1 122.9(14) . . ?
C2 N1 C1 114.3(13) . . ?
C3 N1 H1D 90.0 . . ?
C2 N1 H1D 90.0 . . ?
C1 N1 H1D 90.0 . . ?
N1 C3 C4 106.4(16) . . ?
N1 C3 C4 106.4(16) . 8_565 ?
C4 C3 C4 144(9) . 8_565 ?
N1 C3 H3A 104.6 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3A 74.7 8_565 . ?
N1 C3 H3B 115.1 . . ?
C4 C3 H3B 111.7 . . ?
C4 C3 H3B 39.3 8_565 . ?
H3A C3 H3B 108.6 . . ?
Br1 Pb1 Br1 180.0 5_656 . ?
Br1 Pb1 Br2 97.7(3) 5_656 5_656 ?
Br1 Pb1 Br2 82.3(3) . 5_656 ?
Br1 Pb1 Br2 82.3(3) 5_656 . ?
Br1 Pb1 Br2 97.7(3) . . ?
Br2 Pb1 Br2 180.0 5_656 . ?
Br1 Pb1 Br3 82.8(3) 5_656 5_656 ?
Br1 Pb1 Br3 97.2(3) . 5_656 ?
Br2 Pb1 Br3 97.0(4) 5_656 5_656 ?
Br2 Pb1 Br3 83.0(4) . 5_656 ?
Br1 Pb1 Br3 97.2(3) 5_656 . ?
Br1 Pb1 Br3 82.8(3) . . ?
Br2 Pb1 Br3 83.0(4) 5_656 . ?
Br2 Pb1 Br3 97.0(4) . . ?
Br3 Pb1 Br3 180.0 5_656 . ?
Pb1 Br2 Pb1 80.6(3) 4_646 . ?
Pb1 Br3 Pb1 80.3(3) . 4_656 ?
N1 C2 H2A 115.7 . . ?
N1 C2 H2B 106.3 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 106.3 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1A 103.3 . . ?
N1 C1 H1B 112.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 112.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pb1 Br1 Pb1 80.8(3) 4_656 . ?
C4 O1 H1F 109.2 . . ?
O1 C4 C3 104.8(16) . . ?
O1 C4 H4A 105.9 . . ?
C3 C4 H4A 109.6 . . ?
O1 C4 H4B 116.5 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
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
N1 C3 1.369(17) . ?
N1 C2 1.375(17) . ?
N1 C1 1.375(17) . ?
N1 H1D 0.9000 . ?
C3 C4 1.50(2) . ?
C3 C4 1.50(2) 8_565 ?
C3 H3A 0.9601 . ?
C3 H3B 0.9600 . ?
Pb1 Br1 3.025(8) 5_656 ?
Pb1 Br1 3.025(8) . ?
Pb1 Br2 3.030(9) 5_656 ?
Pb1 Br2 3.030(9) . ?
Pb1 Br3 3.039(9) 5_656 ?
Pb1 Br3 3.039(9) . ?
Br2 Pb1 3.030(9) 4_646 ?
Br3 Pb1 3.039(9) 4_656 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
Br1 Pb1 3.025(8) 4_656 ?
O1 C4 1.40(2) . ?
O1 H1F 0.8499 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
