LMucko/crystallography-open-database huggingface dataset:
High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge Transfer in Host-Guest Binding.
Han, Xue; Lu, Wanpeng; Chen, Yinlin; da Silva, Ivan; Li, Jiangnan; Lin, Longfei; Li, Weiyao; Sheveleva, Alena M.; Godfrey, Harry G. W.; Lu, Zhenzhong; Tuna, Floriana; McInnes, Eric J. L.; Cheng, Yongqiang; Daemen, Luke L.; McPherson, Laura J McCormick; Teat, Simon J.; Frogley, Mark D.; Rudić, Svemir; Manuel, Pascal; Ramirez-Cuesta, Anibal J; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 143 (2021) 3153–3161; doi:10.1021/jacs.0c11930

data_4135630
_publ_section_title
;
 High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge
 Transfer in Host-Guest Binding.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3153
_journal_page_last               3161
_journal_paper_doi               10.1021/jacs.0c11930
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety
'C8 H3.3 In O5, 0.154(D3 N), 0.18(N), 0.14(D3)'
_chemical_formula_sum            'C8 H3.3 D0.88 In N0.33 O5'
_chemical_formula_weight         300.68
_chemical_name_mineral           MFM-300-In_ND3loaded
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4911(12)
_cell_length_b                   15.4911(12)
_cell_length_c                   12.3275(9)
_cell_measurement_temperature    7
_cell_volume                     2958.3(4)
_diffrn_ambient_temperature      7
_diffrn_measurement_device_type  'WISH Diffractometer @ ISIS Neutron Facility'
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_exptl_crystal_density_diffrn    1.350
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        0.775464773
_pd_proc_ls_prof_wR_expected     0.388423858
_pd_proc_ls_prof_wR_factor       0.89411662
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.30190963
_refine_ls_R_factor_all          4.12994265
_refine_ls_shift/su_max          0.001
_cod_data_source_file            MFM-300-In_ND3_loaded.cif
_cod_data_source_block           MFM-300-In_ND3loaded
_cod_depositor_comments
'Adding full bibliography for 4135625--4135631.cif.'
_cod_original_cell_volume        2958.3(5)
_cod_original_sg_symbol_H-M      I4122
_cod_database_code               4135630
High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge Transfer in Host-Guest Binding.
Han, Xue; Lu, Wanpeng; Chen, Yinlin; da Silva, Ivan; Li, Jiangnan; Lin, Longfei; Li, Weiyao; Sheveleva, Alena M.; Godfrey, Harry G. W.; Lu, Zhenzhong; Tuna, Floriana; McInnes, Eric J. L.; Cheng, Yongqiang; Daemen, Luke L.; McPherson, Laura J McCormick; Teat, Simon J.; Frogley, Mark D.; Rudić, Svemir; Manuel, Pascal; Ramirez-Cuesta, Anibal J; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 143 (2021) 3153–3161; doi:10.1021/jacs.0c11930

data_4135631
_publ_section_title
;
 High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge
 Transfer in Host-Guest Binding.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3153
_journal_page_last               3161
_journal_paper_doi               10.1021/jacs.0c11930
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C8 H3 O5 V, 0.5(D4 N2), 1.216(N), 1.162(D4)'
_chemical_formula_sum            'C8 H3 D6.65 N2.22 O5 V'
_chemical_formula_weight         274.45
_chemical_name_mineral           MFM-300-V(IV)_ND3loaded
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.09(3)
_cell_length_b                   15.09(3)
_cell_length_c                   12.01(3)
_cell_measurement_temperature    7
_cell_volume                     2735(10)
_diffrn_ambient_temperature      7
_diffrn_measurement_device_type  'WISH Diffractometer @ ISIS Neutron Facility'
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_exptl_crystal_density_diffrn    1.333
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        1.01714444
_pd_proc_ls_prof_wR_expected     0.28113428
_pd_proc_ls_prof_wR_factor       1.34347406
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   4.77876287
_refine_ls_R_factor_all          1.17494497
_refine_ls_shift/su_max          0.001
_cod_data_source_file            MFM-300-V(IV)_ND3_loaded.cif
_cod_data_source_block           MFM-300-V(IV)_ND3loaded
_cod_depositor_comments
'Adding full bibliography for 4135625--4135631.cif.'
_cod_original_cell_volume        2736(13)
_cod_original_sg_symbol_H-M      I4122
_cod_database_code               4135631
Oxygen-storage behavior and local structure in Ti-substituted YMnO3
Levin, I.; Krayzman, V.; Vanderah, T.A.; Tomczyk, M.; Wu, H.; Tucker, M.G.; Playford, H.Y.; Woicik, J.C.; Dennis, C.L.; Vilarinho, P.M.; Journal of Solid State Chemistry 246 (2017) 29–41; doi:10.1016/j.jssc.2016.10.029

data_1560625
_publ_section_title
;
 Oxygen-storage behavior and local structure in Ti-substituted YMnO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               41
_journal_paper_doi               10.1016/j.jssc.2016.10.029
_journal_volume                  246
_journal_year                    2017
_chemical_formula_sum            'Mn O3 Y'
_chemical_formula_weight         191.84
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.14624(8)
_cell_length_b                   6.14624
_cell_length_c                   11.38463(26)
_cell_volume                     372.451(10)
_cod_data_source_file            JSSC-2017-246-29.cif
_cod_data_source_block           YMNO3_RT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (190 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (56 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        372.451(13)
_cod_database_code               1560625
Oxygen-storage behavior and local structure in Ti-substituted YMnO3
Levin, I.; Krayzman, V.; Vanderah, T.A.; Tomczyk, M.; Wu, H.; Tucker, M.G.; Playford, H.Y.; Woicik, J.C.; Dennis, C.L.; Vilarinho, P.M.; Journal of Solid State Chemistry 246 (2017) 29–41; doi:10.1016/j.jssc.2016.10.029

data_1560626
_publ_section_title
;
 Oxygen-storage behavior and local structure in Ti-substituted YMnO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               41
_journal_paper_doi               10.1016/j.jssc.2016.10.029
_journal_volume                  246
_journal_year                    2017
_chemical_formula_sum            'Mn O3 Y'
_chemical_formula_weight         191.84
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.18081(5)
_cell_length_b                   6.18081
_cell_length_c                   11.37786(17)
_cell_volume                     376.428(6)
_cod_data_source_file            JSSC-2017-246-29.cif
_cod_data_source_block           YMNO3_300C_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (190 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (56 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        376.428(5)
_cod_database_code               1560626
Oxygen-storage behavior and local structure in Ti-substituted YMnO3
Levin, I.; Krayzman, V.; Vanderah, T.A.; Tomczyk, M.; Wu, H.; Tucker, M.G.; Playford, H.Y.; Woicik, J.C.; Dennis, C.L.; Vilarinho, P.M.; Journal of Solid State Chemistry 246 (2017) 29–41; doi:10.1016/j.jssc.2016.10.029

data_1560627
_publ_section_title
;
 Oxygen-storage behavior and local structure in Ti-substituted YMnO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               41
_journal_paper_doi               10.1016/j.jssc.2016.10.029
_journal_volume                  246
_journal_year                    2017
_chemical_formula_sum            'Mn O3 Y'
_chemical_formula_weight         191.84
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.21121(4)
_cell_length_b                   6.21121
_cell_length_c                   11.37066(14)
_cell_volume                     379.900(5)
_cod_data_source_file            JSSC-2017-246-29.cif
_cod_data_source_block           YMNO3_600C_phase_1
_cod_database_code               1560627
Oxygen-storage behavior and local structure in Ti-substituted YMnO3
Levin, I.; Krayzman, V.; Vanderah, T.A.; Tomczyk, M.; Wu, H.; Tucker, M.G.; Playford, H.Y.; Woicik, J.C.; Dennis, C.L.; Vilarinho, P.M.; Journal of Solid State Chemistry 246 (2017) 29–41; doi:10.1016/j.jssc.2016.10.029

data_1560628
_publ_section_title
;
 Oxygen-storage behavior and local structure in Ti-substituted YMnO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               41
_journal_paper_doi               10.1016/j.jssc.2016.10.029
_journal_volume                  246
_journal_year                    2017
_chemical_formula_sum            'Mn O3 Y'
_chemical_formula_weight         191.84
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.222219(35)
_cell_length_b                   6.222219
_cell_length_c                   11.36779(12)
_cell_volume                     381.151(5)
_cod_data_source_file            JSSC-2017-246-29.cif
_cod_data_source_block           YMNO3_700C_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (100 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (58 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        381.151(4)
_cod_database_code               1560628
Oxygen-storage behavior and local structure in Ti-substituted YMnO3
Levin, I.; Krayzman, V.; Vanderah, T.A.; Tomczyk, M.; Wu, H.; Tucker, M.G.; Playford, H.Y.; Woicik, J.C.; Dennis, C.L.; Vilarinho, P.M.; Journal of Solid State Chemistry 246 (2017) 29–41; doi:10.1016/j.jssc.2016.10.029

data_1560629
_publ_section_title
;
 Oxygen-storage behavior and local structure in Ti-substituted YMnO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               41
_journal_paper_doi               10.1016/j.jssc.2016.10.029
_journal_volume                  246
_journal_year                    2017
_chemical_formula_sum            'Mn O3 Y'
_chemical_formula_weight         191.84
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.24323(5)
_cell_length_b                   6.24323
_cell_length_c                   11.36346(13)
_cell_volume                     383.583(5)
_cod_data_source_file            JSSC-2017-246-29.cif
_cod_data_source_block           YMNO3_850C_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (76 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (58 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        383.583(8)
_cod_database_code               1560629
Oxygen-storage behavior and local structure in Ti-substituted YMnO3
Levin, I.; Krayzman, V.; Vanderah, T.A.; Tomczyk, M.; Wu, H.; Tucker, M.G.; Playford, H.Y.; Woicik, J.C.; Dennis, C.L.; Vilarinho, P.M.; Journal of Solid State Chemistry 246 (2017) 29–41; doi:10.1016/j.jssc.2016.10.029

data_1560630
_publ_section_title
;
 Oxygen-storage behavior and local structure in Ti-substituted YMnO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               41
_journal_paper_doi               10.1016/j.jssc.2016.10.029
_journal_volume                  246
_journal_year                    2017
_chemical_formula_sum            'Mn O3 Y'
_chemical_formula_weight         191.84
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.26324(5)
_cell_length_b                   6.26324
_cell_length_c                   11.35052(14)
_cell_volume                     385.607(6)
_cod_data_source_file            JSSC-2017-246-29.cif
_cod_data_source_block           YMNO3_950C_phase_1
_cod_original_cell_volume        385.606(8)
_cod_database_code               1560630
Structure, Raman spectra and microwave dielectric properties of novel garnet-type Ca3MZrGe3O12 (M = Co, Zn) ceramics
Su, C.; Fang, L.; Ao, L.; Chen, J.; Sun, C.; Yang, A.; Tang, Y.; Liu, L.; Journal of Asian Ceramic Societies 9 (2021) 424–432; doi:10.1080/21870764.2021.1879364

data_1560721
_publ_section_title
;
 Structure, Raman spectra and microwave dielectric properties of novel
 garnet-type Ca3MZrGe3O12 (M = Co, Zn) ceramics
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              424
_journal_page_last               432
_journal_paper_doi               10.1080/21870764.2021.1879364
_journal_volume                  9
_journal_year                    2021
_chemical_formula_sum            'Ca3 Ge3 O12 Zn Zr'
_chemical_name_common            'Ca3ZnZrGe3O12 garnet'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   12.5541(4)
_cell_length_b                   12.5541(4)
_cell_length_c                   12.5541(4)
_cell_volume                     1978.59(11)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            CZZGO.cif
_cod_data_source_block           Ca3ZnZrGe3O12
_cod_original_cell_volume        1978.594306
_cod_original_formula_sum        'Ca3 Zn Zr Ge3 O12'
_cod_database_code               1560721
Structure, Raman spectra and microwave dielectric properties of novel garnet-type Ca3MZrGe3O12 (M = Co, Zn) ceramics
Su, C.; Fang, L.; Ao, L.; Chen, J.; Sun, C.; Yang, A.; Tang, Y.; Liu, L.; Journal of Asian Ceramic Societies 9 (2021) 424–432; doi:10.1080/21870764.2021.1879364

data_1560722
_publ_section_title
;
 Structure, Raman spectra and microwave dielectric properties of novel
 garnet-type Ca3MZrGe3O12 (M = Co, Zn) ceramics
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              424
_journal_page_last               432
_journal_paper_doi               10.1080/21870764.2021.1879364
_journal_volume                  9
_journal_year                    2021
_chemical_formula_sum            'Ca3 Co Ge3 O12 Zr'
_chemical_name_common            'Ca3CoZrGe3O12 garnet'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   12.5199(2)
_cell_length_b                   12.5199(2)
_cell_length_c                   12.5199(2)
_cell_volume                     1962.47(5)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            CCZGO.cif
_cod_data_source_block           Ca3CoZrGe3O12
_cod_original_cell_volume        1962.468135
_cod_original_formula_sum        'Ca3 Co Zr Ge3 O12'
_cod_database_code               1560722
Lead(II) coordination polymers with imidazole-4- and pyrazole-3-carboxylate isomeric linkers: Structural diversity and luminescence properties
Kowalik, Mateusz; Masternak, Joanna; Kazimierczuk, Katarzyna; Khavryuchenko, Oleksiy V.; Kupcewicz, Bogumiła; Barszcz, Barbara; Journal of Solid State Chemistry 266 (2018) 100–111; doi:10.1016/j.jssc.2018.07.012

data_1560785
_publ_section_title
;
 Lead(II) coordination polymers with imidazole-4- and
 pyrazole-3-carboxylate isomeric linkers: Structural diversity and
 luminescence properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              100
_journal_page_last               111
_journal_paper_doi               10.1016/j.jssc.2018.07.012
_journal_volume                  266
_journal_year                    2018
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_sum            'C8 H8 N4 O5 Pb'
_chemical_formula_weight         447.370
_chemical_name_systematic
;
<i>catena</i>-Poly[aqua(<i>m</i>~2~-1<i>-H</i>-imidazole-4-carboxylato-

k^3^<i>N,O:O
</i>' )(1<i>-H</i>-imidazole-4-carboxylato-k^2^<i>N,O

       
</i>)lead(II)]

;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 109.144(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.3754(5)
_cell_length_b                   22.6023(14)
_cell_length_c                   6.9634(5)
_cell_volume                     1096.61(13)
_refine_ls_R_factor_all          0.066
_cod_data_source_file            JSSC-2018-266-100.cif
_cod_data_source_block           b12_2016
_cod_original_cell_volume        1096.6(1)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               1560785
Hybrid Perovskite at Full Tilt: Structure and Symmetry Relations of the Incommensurately Modulated Phase of Methylammonium Lead Bromide, MAPbBr<sub>3</sub>.
Wiedemann, Dennis; Breternitz, Joachim; Paley, Daniel W.; Schorr, Susan; The journal of physical chemistry letters 12 (2021) 2358–2362; doi:10.1021/acs.jpclett.0c03722

data_8000484
_publ_section_title
;
 Hybrid Perovskite at Full Tilt: Structure and Symmetry Relations of the
 Incommensurately Modulated Phase of Methylammonium Lead Bromide,
 MAPbBr<sub>3</sub>.
;
_journal_issue                   9
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              2358
_journal_page_last               2362
_journal_paper_doi               10.1021/acs.jpclett.0c03722
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C H6 Br3 N Pb'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9314(9)
_cell_length_b                   11.7303(12)
_cell_length_c                   41.1940(8)
_cell_volume                     8181.6(10)
_cod_data_source_file            jz0c03722_si_003.cif
_cod_data_source_block           IC-MAPbBr3-approximant
_cod_depositor_comments          'Adding full bibliography for 8000484.cif.'
_cod_database_code               8000484