LMucko/crystallography-open-database huggingface dataset:
Structure of Ti Nx studied by electron diffraction and microscopy
Nagakura, S; Kusunoki, T; Journal of Applied Crystallography 10 (1977) 52–56; doi:10.1107/S0021889877012795

data_1101048
_publ_section_title
;
Structure of Ti Nx studied by electron diffraction and microscopy
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              52
_journal_page_last               56
_journal_paper_doi               10.1107/S0021889877012795
_journal_volume                  10
_journal_year                    1977
_chemical_formula_structural     'Ti N0.61'
_chemical_formula_sum            'N0.61 Ti'
_chemical_name_systematic        'Titanium nitride (1/0.61) - $-alpha'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.198(2)
_cell_length_b                   4.198(2)
_cell_length_c                   8.591(5)
_cell_volume                     151.4
_cod_duplicate_entry             1100041
_cod_original_sg_symbol_H-M      'I 41/a m d S'
_cod_original_formula_sum        'N.61 Ti'
_cod_database_code               1101048
The ordered structure of TiO
Watanabé, D.; Castles, J. R.; Jostsons, A.; Malin, A. S.; Acta Crystallographica 23 (1967) 307–313; doi:10.1107/s0365110x67002634

data_1101049
_publ_section_title              'The ordered structure of TiO'
_journal_coden_ASTM              ACCRA9
_journal_issue                   2
_journal_name_full               'Acta Crystallographica'
_journal_page_first              307
_journal_page_last               313
_journal_paper_doi               10.1107/s0365110x67002634
_journal_volume                  23
_journal_year                    1967
_chemical_formula_structural     'Ti O'
_chemical_formula_sum            'O Ti'
_chemical_name_systematic        'Titanium oxide (1/1)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-A 2'
_symmetry_space_group_name_H-M   'A 1 1 2/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                107.53(5)
_cell_formula_units_Z            10
_cell_length_a                   5.855(3)
_cell_length_b                   9.340(5)
_cell_length_c                   4.142(2)
_cell_volume                     216.0
_exptl_crystal_density_meas      4.91
_cod_database_code               1101049
_cod_duplicate_entry 1100042
Electron-density distribution in zinc blende
Jumpertz, E. A.; Zeitschrift für Elektrochemie und angewandte physikalische Chemie 59 (1955) 419–425; doi:

data_1101050
_publ_section_title
;
 Electron-density distribution in zinc blende
;
_journal_name_full
;
 Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first              419
_journal_page_last               425
_journal_volume                  59
_journal_year                    1955
_chemical_formula_sum            'S Zn'
_chemical_name_mineral           Sphalerite
_chemical_name_systematic        'Zinc sulfide'
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4145(90)
_cell_length_b                   5.4145(90)
_cell_length_c                   5.4145(90)
_cell_volume                     158.7
_exptl_crystal_density_meas      3.9
_cod_duplicate_entry             1100043
_cod_database_code               1101050
u parameters for the wurtzite structure of ZnS and ZnO using powder neutron diffraction
Kisi, E. H.; Elcombe, M. M.; Acta Crystallographica, Section C: Crystal Structure Communications 45 (1989) 1867–1870; doi:10.1107/s0108270189004269

data_1101051
_publ_section_title
;
 u parameters for the wurtzite structure of ZnS and ZnO using powder
 neutron diffraction
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   12
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1867
_journal_page_last               1870
_journal_paper_doi               10.1107/s0108270189004269
_journal_volume                  45
_journal_year                    1989
_chemical_formula_structural     'Zn S'
_chemical_formula_sum            'S Zn'
_chemical_name_mineral           Wurtzite
_chemical_name_systematic        'Zinc sulfide'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.8227(1)
_cell_length_b                   3.8227(1)
_cell_length_c                   6.2607(1)
_cell_volume                     79.2
_exptl_crystal_density_meas      4.09
_refine_ls_R_factor_all          0.0575
_cod_database_code               1101051
_cod_duplicate_entry 1100044
data_1101054
_chemical_formula_sum            'Al2 Ca O12 Si4'
_chemical_name_common            Montmorillonite
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1
_audit_update_record             'Last update Wed Jun 04 09:30:07 CEST 2003'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   5.18000
_cell_length_b                   8.98000
_cell_length_c                   15.00000
_pd_phase_name                   Montmorillonite
_pd_proc_info_author_name        'Luca Lutterotti'
_pd_proc_ls_prof_R_factor        0
_pd_proc_ls_prof_wR_expected     0.123941176
_pd_proc_ls_prof_wR_factor       0
_cod_database_code               1101054
Coles, Simon J.; Hursthouse, Michael B.; Whitby, Richard J.; Hunter, Rupert; private communication  () –; doi:

data_1101056
_journal_name_full               'private communication'
_chemical_formula_sum            'C13 H13 N O3'
_chemical_formula_weight         231.24
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.80780(10)
_cell_length_b                   9.3184(2)
_cell_length_c                   17.5481(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1113.21(3)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.380
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1101056
Activity of Pt(II) and Ru(III) Triazolopyrimidine Complexes Against Parasites of the Genus Leishmania, Trypanosomas and Phytomonas
Salas, Juan M.; Quirós, Miguel; Abul Haj, Mohammad; Magán, Rosa; Marín, Clotilde; Sáchez-Moreno, Manuel; Faure, René; Metal-Based Drugs 8 (2001) 119–124; doi:10.1155/MBD.2001.119

data_1101057
_publ_section_title
;
 Activity of Pt(II) and Ru(III) Triazolopyrimidine Complexes Against Parasites
 of the Genus Leishmania, Trypanosomas and Phytomonas
;
_journal_coden_ASTM              MBADEI
_journal_issue                   3
_journal_name_full               'Metal-Based Drugs'
_journal_page_first              119
_journal_page_last               124
_journal_paper_doi               10.1155/MBD.2001.119
_journal_volume                  8
_journal_year                    2001
_chemical_formula_sum            'C10 H12 Cl2 N8 O4 Pt'
_chemical_formula_weight         574.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.046(2)
_cell_length_b                   13.354(3)
_cell_length_c                   13.128(3)
_cell_measurement_temperature    297(2)
_cell_volume                     1631.9(6)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    2.337
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1101057
Silver complexes with triazolopyrimidine ligands containing an exocyclic oxygen atom: X-ray evidence for an unusual tautomeric form.
Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; René Faure; Dalton Transactions  (2001) 1798–1801; doi:10.1039/B100869M

data_1101058
_publ_section_title
;
Silver complexes with triazolopyrimidine ligands containing an exocyclic
oxygen atom: X-ray evidence for an unusual tautomeric form.
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              1798
_journal_page_last               1801
_journal_paper_doi               10.1039/B100869M
_journal_year                    2001
_chemical_formula_sum            'C10 H8 Ag2 N10 O8'
_chemical_formula_weight         612.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.946(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3881(7)
_cell_length_b                   18.245(2)
_cell_length_c                   8.7100(8)
_cell_measurement_temperature    293(2)
_cell_volume                     848.04(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.397
_refine_diff_density_rms         0.370
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101058
Silver complexes with triazolopyrimidine ligands containing an exocyclic oxygen atom: X-ray evidence for an unusual tautomeric form.
Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; René Faure; Dalton Transactions  (2001) 1798–1801; doi:10.1039/B100869M

data_1101059
_publ_section_title
;
Silver complexes with triazolopyrimidine ligands containing an exocyclic
oxygen atom: X-ray evidence for an unusual tautomeric form.
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              1798
_journal_page_last               1801
_journal_paper_doi               10.1039/B100869M
_journal_year                    2001
_chemical_formula_sum            'C10 H12 Ag2 Cl2 N8 O12'
_chemical_formula_weight         722.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.07(3)
_cell_angle_beta                 81.49(3)
_cell_angle_gamma                76.53(3)
_cell_formula_units_Z            1
_cell_length_a                   5.6419(11)
_cell_length_b                   8.6644(17)
_cell_length_c                   11.136(2)
_cell_measurement_temperature    295(2)
_cell_volume                     507.02(17)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.368
_refine_diff_density_rms         0.151
_cod_database_code               1101059
Silver complexes with triazolopyrimidine ligands containing an exocyclic oxygen atom: X-ray evidence for an unusual tautomeric form.
Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; René Faure; Dalton Transactions  (2001) 1798–1801; doi:10.1039/B100869M

data_1101060
_publ_section_title
;
Silver complexes with triazolopyrimidine ligands containing an exocyclic
oxygen atom: X-ray evidence for an unusual tautomeric form.
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              1798
_journal_page_last               1801
_journal_paper_doi               10.1039/B100869M
_journal_year                    2001
_chemical_formula_sum            'C5 H4 Ag Cl N4 O5'
_chemical_formula_weight         343.44
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.379(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6046(10)
_cell_length_b                   14.487(2)
_cell_length_c                   9.9594(12)
_cell_measurement_temperature    293(2)
_cell_volume                     951.3(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.398
_refine_diff_density_rms         0.162
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1101060
Structure of a tetranuclear heterometallic Ag(I)-Pt(II) complex with a triazolopyrimidine derivative.
Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; René Faure; Inorganic Chemistry Communications 4 (2001) 254–256; doi:10.1016/S1387-7003(01)00190-3

data_1101061
_publ_section_title
;
Structure of a tetranuclear heterometallic Ag(I)-Pt(II) complex with a
 triazolopyrimidine derivative.
;
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              254
_journal_page_last               256
_journal_paper_doi               10.1016/S1387-7003(01)00190-3
_journal_volume                  4
_journal_year                    2001
_chemical_formula_sum            'C36 H32 Ag2 N26 O14 Pt2'
_chemical_formula_weight         1658.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.778(5)
_cell_length_b                   13.521(3)
_cell_length_c                   13.315(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4595.0(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.398
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1101061
Kruger, Hannes; Kahlenberg, Volker; 'Unpublished'  () –; doi:

data_1101063
_journal_name_full               "'Unpublished'"
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_formula_weight         271.8
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4473(8)
_cell_length_b                   14.839(2)
_cell_length_c                   5.6185(8)
_cell_measurement_temperature    485(5)
_cell_volume                     454.15(12)
_diffrn_ambient_temperature      485(5)
_exptl_crystal_density_diffrn    3.9746
_refine_ls_goodness_of_fit_gt    2.73
_cod_database_code               1101063
Kruger, Hannes; Kahlenberg, Volker; 'Unpublished'  () –; doi:

data_1101064
_journal_name_full               "'Unpublished'"
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_formula_weight         271.8
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4589(8)
_cell_length_b                   14.907(2)
_cell_length_c                   5.6277(8)
_cell_measurement_temperature    700(5)
_cell_volume                     457.95(12)
_diffrn_ambient_temperature      700(5)
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_crystal_density_diffrn    3.943
_refine_ls_goodness_of_fit_gt    2.87
_cod_database_code               1101064
Kruger, Hannes; Kahlenberg, Volker; 'Unpublished'  () –; doi:

data_1101065
_journal_name_full               "'Unpublished'"
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_formula_weight         271.8
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4720(8)
_cell_length_b                   14.975(2)
_cell_length_c                   5.6368(8)
_cell_measurement_temperature    900(5)
_cell_volume                     461.89(12)
_diffrn_ambient_temperature      900(5)
_exptl_crystal_density_diffrn    3.909
_refine_ls_goodness_of_fit_gt    3.18
_cod_database_code               1101065
Kruger, Hannes; Kahlenberg, Volker; 'Unpublished'  () –; doi:

data_1101066
_journal_name_full               "'Unpublished'"
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_formula_weight         271.8
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4421(8)
_cell_length_b                   14.785(2)
_cell_length_c                   5.6112(8)
_cell_measurement_temperature    300(2)
_cell_volume                     451.50(12)
_diffrn_ambient_temperature      300(2)
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_crystal_density_diffrn    3.9980
_refine_ls_goodness_of_fit_gt    2.90
_cod_database_code               1101066
The crystal structure of creatine monohydrate
Mendel, H.; Hodgkin, D. C.; Acta Crystallographica 7 (1954) 443–446; doi:10.1107/S0365110X54001326

data_1101067
_publ_section_title
;
The crystal structure of creatine monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica'
_journal_page_first              443
_journal_page_last               446
_journal_paper_doi               10.1107/S0365110X54001326
_journal_volume                  7
_journal_year                    1954
_chemical_formula_moiety         'C4 H9 N3 O2,H2 O1'
_chemical_formula_sum            'C4 H11 N3 O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.0
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.50(5)
_cell_length_b                   5.01(2)
_cell_length_c                   12.16(4)
_cell_volume                     720.031
_exptl_crystal_density_diffrn    1.37
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101067
The crystal structure of creatine monohydrate
Jensen, L. H.; Acta Crystallographica 8 (1955) 237–240; doi:10.1107/S0365110X55000789

data_1101068
_publ_section_title
;
 The crystal structure of creatine monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica'
_journal_page_first              237
_journal_page_last               240
_journal_paper_doi               10.1107/S0365110X55000789
_journal_volume                  8
_journal_year                    1955
_chemical_formula_moiety         'C4 H9 N3 O2,H2 O1'
_chemical_formula_sum            'C4 H11 N3 O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.8
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.52
_cell_length_b                   5.03
_cell_length_c                   12.18
_cell_volume                     726.121
_cod_duplicate_entry             5000026
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101068
Y.Kato; Y.Haimoto; K.Sakurai; Bull.Chem.Soc.Jpn. 52 (1979) 233–; doi:10.1246/bcsj.52.233

data_1101069
_journal_name_full               'Bull.Chem.Soc.Jpn. '
_journal_page_first              233
_journal_paper_doi               10.1246/bcsj.52.233
_journal_volume                  52
_journal_year                    1979
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_chemical_formula_sum            'C4 H11 N3 O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.9(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.510(6)
_cell_length_b                   5.048(1)
_cell_length_c                   12.191(1)
_cell_volume                     728.360
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101069
C.S.Frampton; C.C.Wilson; N.Shankland; A.J.Florence; J.Chem.Soc.,Faraday Trans. 93 (1997) 1875–; doi:10.1039/a701292f

data_1101070
_journal_name_full               'J.Chem.Soc.,Faraday Trans. '
_journal_page_first              1875
_journal_paper_doi               10.1039/a701292f
_journal_volume                  93
_journal_year                    1997
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_chemical_formula_sum            'C4 H11 N3 O3'
_chemical_name_common
;
Creatine monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.492(4)
_cell_length_b                   4.967(1)
_cell_length_c                   12.051(4)
_cell_volume                     706.574
_diffrn_ambient_temperature      20
_exptl_crystal_density_diffrn    1.402
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101070