LMucko/crystallography-open-database huggingface dataset:
Yau, Marc Alec; Kosugi, Kento; Nakane, Takanori; Ohnishi, Yusuke; Harada, Mai; Kusaka, Shinpei; Kawamoto, Akihiro; Yamashita, Eiki; Kurisu, Genji; Matsuda, Ryotaro; Kitagawa, Yasutaka; Kambe, Tetsuya; Kondo, Mio; Masaoka, Shigeyuki; To be published  () –; doi:

data_3000624
_journal_name_full               'To be published'
_chemical_formula_sum            'C124 H92 Cu N4'
_chemical_name_common            CuBPPy
_chemical_name_systematic
'((5,10,15,20-tetrakis(4-(7-tert-butyl)pyren-2-yl)phenyl) porphyrinato copper(II))'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                75.91(5)
_cell_angle_beta                 88.34(5)
_cell_angle_gamma                79.14(5)
_cell_length_a                   12.980(13)
_cell_length_b                   19.250(19)
_cell_length_c                   22.38(2)
_cell_measurement_temperature    79
_cell_volume                     5326(9)
_diffrn_ambient_temperature      79
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_R_factor_all          0.2845
_refine_ls_wR_factor_gt          0.3852
_cod_database_code               3000624
_cod_hold_until_date             2026-04-06
_cod_depositor_requested_release_date 2026-04-06
Structural and spectroscopic characterization of keatite (SiO2)
Kanzaki, M.; Xue, X.; To be published in Journal of the Ceramic Society of Japan  () –; doi:

data_3000625
_publ_section_title
;
 Structural and spectroscopic characterization of keatite (SiO2)
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              1
_journal_page_last               4
_journal_paper_doi               10.2109/jcersj2.25143
_journal_volume                  134
_journal_year                    2026
_chemical_formula_sum            'O2 Si'
_chemical_name_common            keatite
_chemical_name_mineral           keatite
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            12
_cell_length_a                   7.46237(5)
_cell_length_b                   7.46237(5)
_cell_length_c                   8.59612(6)
_cell_volume                     478.692(6)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            keatite.cif
_cod_data_source_block           keatite
_cod_depositor_comments
'Releasing structure 3000625 into public domain as published material.'
_cod_original_cell_volume        478.6945
_cod_original_formula_sum        'Si O2'
_cod_database_code               3000625
Encapsulation of transition metals in lead-based MOF pores to facilitate efficient thermal decomposition of ammonium perchlorate.
Zhang, Juan; Jin, Bo; Peng, Rufang; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16582–16592; doi:10.1039/d5dt02030a

data_7719763
_publ_section_title
;
 Encapsulation of transition metals in lead-based MOF pores to facilitate
 efficient thermal decomposition of ammonium perchlorate.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16582
_journal_page_last               16592
_journal_paper_doi               10.1039/d5dt02030a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C9 H9 Ni0.5 O9 Pb'
_chemical_formula_weight         497.710
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2023-08-20
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford
Diffraction, GUI svn.r6498)

;
_audit_update_record
;
2023-08-31 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                64.067(2)
_cell_angle_beta                 74.123(2)
_cell_angle_gamma                72.151(1)
_cell_formula_units_Z            2
_cell_length_a                   7.0464(3)
_cell_length_b                   9.6645(5)
_cell_length_c                   9.7575(5)
_cell_volume                     561.21(5)
_refine_ls_R_factor_all          0.024
_cod_data_source_file            d5dt02030a2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7719761--7719765.cif.'
_cod_original_cell_volume        561.2(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'C9 H9 Ni0.50 O9 Pb'
_cod_database_code               7719763
Neutronenbeugungsuntersuchung der Atomverteilung von Mg17 Al12
Schobinger Papamantellos, P.; Fischer, P.; Naturwissenschaften 57 (1970) 128–129; doi:10.1007/BF00600053

data_1576218
_publ_section_title
;
 Neutronenbeugungsuntersuchung der Atomverteilung von Mg17 Al12
;
_journal_name_full
;
 Naturwissenschaften
;
_journal_page_first              128
_journal_page_last               129
_journal_paper_doi               10.1007/BF00600053
_journal_volume                  57
_journal_year                    1970
_chemical_formula_structural     'Al12 Mg17'
_chemical_formula_sum            'Al12 Mg17'
_chemical_name_systematic        'Aluminium magnesium (12/17)'
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.5438
_cell_length_b                   10.5438
_cell_length_c                   10.5438
_cell_volume                     1172.172
_cod_data_source_file            Al12Mg17-cubic-SG01.cif
_cod_data_source_block
/var/www/html/cod/tmp/uploads/1762326923.8904-3D5DBAC35AF88B07.cif
_cod_database_code               1576218
Iron-intercalated zirconium diselenide thin films from the low-pressure chemical vapor deposition of[Fe(η^5-C_5H_4Se)_2Zr(η^5-C_5H_5)_2]_2
Sanchez-Perez, Clara; Knapp, Caroline E; Colman, Ross H; Sotelo-Vazquez, Carlos; Sathasivam,Sanjayan; Oilunkaniemi, Raija; Laitinen, Risto S.; Carmalt, Claire J.; ACS Omega 5 (2020) 15799–; doi:10.1021/acsomega.0c00413

data_4519515
_publ_section_title
;
 Iron-intercalated zirconium diselenide thin films from the low-pressure
 chemical vapor deposition
 of[Fe(&eta;^5-C_5H_4Se)_2Zr(&eta;^5-C_5H_5)_2]_2
;
_journal_name_full               'ACS Omega'
_journal_page_first              15799
_journal_paper_doi               10.1021/acsomega.0c00413
_journal_volume                  5
_journal_year                    2020
_chemical_formula_structural     Fe
_chemical_formula_sum            Fe
_chemical_name_common            &alpha;-Iron
_chemical_name_structure_type    W
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   2.87086(17)
_cell_length_b                   2.87086(17)
_cell_length_c                   2.87086(17)
_cell_volume                     23.661(2)
_exptl_crystal_density_diffrn    7.84
_cod_data_source_file            alpha-Fe-cubic-SG02.cif
_cod_data_source_block           Gascoin_
_cod_original_cell_volume        23.66
_cod_original_sg_symbol_Hall     'I 4/m -3 2/m'
_cod_original_formula_sum        Fe1
_cod_database_code               4519515
Mg2 Al3, a complex and disordered intermetallic compound as anode material for metal-air batteries
Montagne, Pierre; Tillard, Monique; Zeitschrift fuer Kristallographie 19 (2015) 685–; doi:10.1007/s10008-014-2655-0

data_8107722
_publ_section_title
;
 Mg2 Al3, a complex and disordered intermetallic compound as anode
 material for metal-air batteries
;
_journal_name_full               'Zeitschrift fuer Kristallographie'
_journal_page_first              685
_journal_paper_doi               10.1007/s10008-014-2655-0
_journal_volume                  19
_journal_year                    2015
_chemical_formula_structural     'Al7.33 Mg4.36'
_chemical_formula_sum            'Al7.33 Mg4.36'
_chemical_name_structure_type    Al3Mg2
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            100
_cell_length_a                   28.2341(3)
_cell_length_b                   28.2341(3)
_cell_length_c                   28.2341(3)
_cell_volume                     22507.2(4)
_diffrn_ambient_temperature      293.
_exptl_crystal_density_diffrn    2.24
_cod_data_source_file            Al7-33Mg4-36-cubic-SG03.cif
_cod_data_source_block           Gascoin_
_cod_original_cell_volume        22507.22
_cod_original_sg_symbol_H-M      'F d -3 m Z'
_cod_database_code               8107722
Mg<sub>3</sub>Al
Unknown; The Materials Project  (2025) Unknown–; doi:

data_1576227
_publ_section_title
;
 Mg<sub>3</sub>Al
;
_journal_name_full               'The Materials Project'
_journal_page_first              Unknown
_journal_volume                  mp-1094961
_journal_year                    2025
_chemical_formula_sum            'Al Mg3'
_chemical_name_mineral           Unknown
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.415
_cell_length_b                   4.415
_cell_length_c                   8.555
_cell_volume                     166.756
_cod_data_source_file            Mg3Al.cif
_cod_data_source_block           GascoinS
_cod_original_sg_symbol_H-M      I4/mmm
_cod_original_formula_sum        'Mg3 Al'
_cod_database_code               1576227
Musen Li; To be published in Physical Review B  () –; doi:

data_3000626
_journal_name_full               'To be published in Physical Review B'
_chemical_formula_sum            'O2 Zn2'
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_length_a                   3.30000
_cell_length_b                   3.30000
_cell_length_c                   4.46000
_cell_volume                     42.062
_cod_database_code               3000626
_cod_hold_until_date             2026-11-13
_cod_depositor_requested_release_date 2026-11-13
Yosuke Tani; To be published  () –; doi:

data_3000627
_journal_name_full               'To be published'
_chemical_formula_sum            'C140 H188 Br2 O22 S2 Si2'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                83.559(6)
_cell_angle_beta                 80.254(7)
_cell_angle_gamma                79.200(6)
_cell_length_a                   12.5208(9)
_cell_length_b                   14.4600(9)
_cell_length_c                   19.6291(16)
_cell_measurement_temperature    79.00
_cell_volume                     3428.6(4)
_diffrn_ambient_temperature      79.00
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_R_factor_all          0.2205
_refine_ls_wR_factor_gt          0.3876
_refine_ls_R_factor_gt           0.1704
_refine_ls_wR_factor_ref         0.4086
_cod_database_code               3000627
_cod_hold_until_date             2026-05-21
_cod_depositor_requested_release_date 2026-05-21
Saikia, Plabon; Sethi, Tapaswini; Ichiyanagi, Kouhei; Gupta, Poonam; Sasidharan, Aswin; Sasaki, Toshiyuki; Das, Dinabandhu; Nath, Naba K.; To be published  () –; doi:

data_3000628
_journal_name_full               'To be published'
_chemical_formula_sum            'C28 H28 N4 O6'
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.386(2)
_cell_angle_gamma                90
_cell_length_a                   17.8104(3)
_cell_length_b                   7.5751(2)
_cell_length_c                   19.9453(5)
_cell_measurement_temperature    300
_cell_volume                     2686.23(11)
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82133
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2264
_cod_database_code               3000628
_cod_hold_until_date             2026-11-28
_cod_depositor_requested_release_date 2026-11-28
Saikia, Plabon; Sethi, Tapaswini; Ichiyanagi, Kouhei; Gupta, Poonam; Sasidharan, Aswin; Sasaki, Toshiyuki; Das, Dinabandhu; Nath, Naba K.; To be published  () –; doi:

data_3000629
_journal_name_full               'To be published'
_chemical_formula_sum            'C28 H28 N4 O6'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                82.501(7)
_cell_angle_beta                 68.567(8)
_cell_angle_gamma                74.906(9)
_cell_length_a                   8.7179(9)
_cell_length_b                   9.1235(9)
_cell_length_c                   9.4483(8)
_cell_measurement_temperature    300
_cell_volume                     674.87(12)
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.81022
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0957
_refine_ls_wR_factor_gt          0.3011
_refine_ls_wR_factor_ref         0.3430
_cod_database_code               3000629
_cod_hold_until_date             2026-11-28
_cod_depositor_requested_release_date 2026-11-28
Yuki Masudas; Umme Fariha Tasnim; Yuan Huang; Takanori Nakane; Akihiro Kawamoto; Genji Kurisu; Yuh Hijikata; Shin-ichiro Noro; To be published in Crystal Growth & Design  () –; doi:

data_3000630
_journal_name_full               'To be published in Crystal Growth & Design'
_chemical_formula_sum            'C28 H30 Cu F6 N4 O7 S2'
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.853(2)
_cell_angle_gamma                90
_cell_length_a                   8.9913(3)
_cell_length_b                   17.6187(5)
_cell_length_c                   10.8654(3)
_cell_measurement_temperature    100
_cell_volume                     1708.95(9)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0977
_cod_database_code               3000630
_cod_hold_until_date             2026-01-05
_cod_depositor_requested_release_date 2026-01-05
Yau, Marc Alec; Kosugi, Kento; Nakane, Takanori; Ohnishi, Yusuke; Harada, Mai; Kusaka, Shinpei; Kawamoto, Akihiro; Yamashita, Eiki; Kurisu, Genji; Matsuda, Ryotaro; Kitagawa, Yasutaka; Kambe, Tetsuya; Kondo, Mio; Masaoka, Shigeyuki; To be published  () –; doi:

data_3000631
_journal_name_full               'To be published'
_chemical_formula_sum            'C511.49 H378.32 Cl5.16 Cu4 N16'
_chemical_name_common            CuBPPy
_chemical_name_systematic
((5,10,15,20-tetrakis(4-(7-tert-butyl)pyren-2-yl)phenyl)
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                78.497
_cell_angle_beta                 71.688
_cell_angle_gamma                71.594
_cell_length_a                   18.3560
_cell_length_b                   21.8702
_cell_length_c                   26.5178
_cell_measurement_temperature    100
_cell_volume                     9529.916
_diffrn_ambient_temperature      100.00
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2595
_cod_database_code               3000631
_cod_hold_until_date             2026-06-29
_cod_depositor_requested_release_date 2026-06-29
Crystal Structure Determination of an Fe(II) Azo Aldehyde Complex [Fe(C~14~H~11~N~2~O~3~)~2~(H~2~O)~2~] by MicroED
Ishikawa, Kazuki; Yoshizawa, Fumishi; Aihara, Reon; Funato, Norihito; Nakane, Daisuke; Akitsu, Takashiro; Nakane, Takanori; Kawamoto, Akihiro; Kurisu, Genji; To be published in Acta Crystallographica Section E  () –; doi:

data_3000632
_publ_section_title
;
 Crystal Structure Determination of an Fe(II) Azo Aldehyde Complex
 [Fe(C~14~H~11~N~2~O~3~)~2~(H~2~O)~2~] by MicroED
;
_journal_name_full
'To be published in Acta Crystallographica Section E'
_chemical_formula_sum            'C28 H26 Fe N4 O8'
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.396(8)
_cell_angle_gamma                90
_cell_length_a                   4.7419(4)
_cell_length_b                   22.447(6)
_cell_length_c                   11.0960(11)
_cell_measurement_temperature    79.00
_cell_volume                     1181.0(4)
_diffrn_ambient_temperature      79.00
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   2.0002
_refine_ls_R_factor_all          0.2479
_refine_ls_wR_factor_gt          0.5284
_cod_database_code               3000632
_cod_hold_until_date             2026-08-05
_cod_depositor_requested_release_date 2026-08-05
Ishikawa, Kazuki; Yoshizawa, Fumishi; Aihara, Reon; Funato, Norihito; Nakane, Daisuke; Akitsu, Takashiro; Nakane, Takanori; Kawamoto, Akihiro; Kurisu, Genji; To be published in Acta Crystallographica Section E  () –; doi:

data_3000633
_journal_name_full
'To be published in Acta Crystallographica Section E'
_chemical_formula_sum            'C14 H12 N2 O3'
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.43(7)
_cell_angle_gamma                90
_cell_length_a                   9.981(9)
_cell_length_b                   12.866(5)
_cell_length_c                   8.083(6)
_cell_measurement_temperature    79
_cell_volume                     1037.0(13)
_diffrn_ambient_temperature      79
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   0.9105
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2555
_cod_database_code               3000633
_cod_hold_until_date             2026-08-05
_cod_depositor_requested_release_date 2026-08-05
Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking
Morscher, Alexandra; Dyer, Matthew S.; Duff, Benjamin B.; Han, Guopeng; Gamon, Jacinthe; Daniels, Luke M.; Dang, Yun; Surta, T. Wesley; Robertson, Craig M.; Blanc, Frédéric; Claridge, John B.; Rosseinsky, Matthew J.; Chemistry of Materials 33 (2021) 2206–2217; doi:10.1021/acs.chemmater.1c00157

data_4004109
_publ_section_title
;
 Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2206
_journal_page_last               2217
_journal_paper_doi               10.1021/acs.chemmater.1c00157
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'Cl1.97 Li5.59 O3.97 Si'
_chemical_formula_weight         200.1125
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.543150(5)
_cell_length_b                   6.076855(3)
_cell_length_c                   9.960249(5)
_cell_measurement_temperature    298.15
_cell_volume                     638.1451(5)
_computing_structure_refinement  TOPAS-V5
_diffrn_ambient_temperature      298.15
_diffrn_measurement_device_type  I11_Beamline_at_Diamone_Light_Source
_exptl_crystal_density_diffrn    2.08296
_pd_block_id                     phase_1_Pna21
_pd_proc_ls_prof_R_factor        2.95056
_pd_proc_ls_prof_wR_expected     1.63756
_pd_proc_ls_prof_wR_factor       4.11322
_refine_ls_goodness_of_fit_all   6.30914
_refine_ls_number_parameters     121
_refine_ls_R_factor_all          2.95056
_refine_ls_shift/su_max          0.0435
_cod_data_source_file            cm1c00157_si_003_overall.cif
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