LMucko/crystallography-open-database huggingface dataset:
Precision neutron diffraction structure determination of protein and nucleic acid components. VI. The crystal and molecular structure of the amino acid L-asparagine monohydrate
Verbist, J. J.; Lehmann, M. S.; Koetzle, T. F.; Hamilton, W. C.; Acta Crystallographica Section B 28 (1972) 3006–3013; doi:10.1107/S0567740872007368

data_5000003
_publ_section_title
;
 Precision neutron diffraction structure determination of protein and
 nucleic acid components. VI. The crystal and molecular structure of the
 amino acid L-asparagine monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              3006
_journal_page_last               3013
_journal_paper_doi               10.1107/S0567740872007368
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C4 H10 N2 O4'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.593(5)
_cell_length_b                   9.827(10)
_cell_length_c                   11.808(11)
_cod_database_code               5000003
The crystal and molecular structure of L-aspartic acid
Derissen, J. L.; Endeman, H. J.; Peerdeman, A. F.; Acta Crystallographica Section B 24 (1968) 1349–1354; doi:10.1107/S0567740868004280

data_5000004
_publ_section_title
;
 The crystal and molecular structure of L-aspartic acid
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1349
_journal_page_last               1354
_journal_paper_doi               10.1107/S0567740868004280
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'C4 H7 N O4'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.84(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.617(1)
_cell_length_b                   6.982(1)
_cell_length_c                   5.142(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C4 H7 N1 O4'
_cod_database_code               5000004
The crystal structure of hexagonal L-cystine
Oughton, B. M.; Harrison, P. M.; Acta Crystallographica 12 (1959) 396–404; doi:10.1107/S0365110X59001177

data_5000005
_publ_section_title
;
 The crystal structure of hexagonal L-cystine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica'
_journal_page_first              396
_journal_page_last               404
_journal_paper_doi               10.1107/S0365110X59001177
_journal_volume                  12
_journal_year                    1959
_chemical_formula_sum            'C6 H12 N2 O4 S2'
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      178
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.422
_cell_length_b                   5.422
_cell_length_c                   56.275
_cod_database_code               5000005
Precision neutron diffraction structure determination of protein and nucleic acid components. XIII. Molecular and crystal structure of the amino acid L-glutamine
Koetzle, T. F.; Frey, M. N.; Lehmann, M. S.; Hamilton, W. C.; Acta Crystallographica Section B 29 (1973) 2571–2575; doi:10.1107/S0567740873007028

data_5000006
_publ_section_title
;
 Precision neutron diffraction structure determination of protein
 and nucleic acid components. XIII. Molecular and crystal structure
 of the amino acid L-glutamine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2571
_journal_page_last               2575
_journal_paper_doi               10.1107/S0567740873007028
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'C5 H10 N2 O3'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.02(1)
_cell_length_b                   7.762(6)
_cell_length_c                   5.119(4)
_cod_database_code               5000006
A neutron diffraction study of the structure of L-glutamic acid.HCl
Sequeira, A.; Rajagopal, H.; Chidambaram, R.; Acta Crystallographica Section B 28 (1972) 2514–2519; doi:10.1107/S0567740872006399

data_5000007
_publ_section_title
;
 A neutron diffraction study of the structure of L-glutamic acid.HCl
;
_journal_coeditor_code           A09243
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2514
_journal_page_last               2519
_journal_paper_doi               10.1107/S0567740872006399
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C5 H10 Cl N O4'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.151(6)
_cell_length_b                   11.789(19)
_cell_length_c                   13.347(20)
_cod_original_formula_sum        'C5 H10 Cl1 N1 O4'
_cod_database_code               5000007
The crystal structure of β-glycine
Iitaka, Y.; Acta Crystallographica 13 (1960) 35–45; doi:10.1107/S0365110X60000066

data_5000008
_publ_section_title
;
 The crystal structure of \b-glycine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica'
_journal_page_first              35
_journal_page_last               45
_journal_paper_doi               10.1107/S0365110X60000066
_journal_volume                  13
_journal_year                    1960
_chemical_formula_sum            'C2 H5 N O2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.2
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.077
_cell_length_b                   6.268
_cell_length_c                   5.38
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C2 H5 N1 O2'
_cod_database_code               5000008
The crystal structure of the monoclinic form of L-histidine
Madden, J. J.; McGandy, E. L.; Seeman, N. C.; Harding, M. M.; Hoy, A.; Acta Crystallographica Section B 28 (1972) 2382–2389; doi:10.1107/S056774087200617X

data_5000009
_publ_section_title
;
 The crystal structure of the monoclinic form of L-histidine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2382
_journal_page_last               2389
_journal_paper_doi               10.1107/S056774087200617X
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C6 H9 N3 O2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.162
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.172(5)
_cell_length_b                   7.384(7)
_cell_length_c                   9.474(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000009
A refinement of the crystal structure of cytidine
S. Furberg,; C. S. Peterson; C. Rømming; Acta Crystallographica 18 (1965) 313–320; doi:10.1107/S0365110X65000749

data_5000010
_publ_section_title
;
A refinement of the crystal structure of cytidine
;
_journal_coeditor_code           A04520
_journal_name_full               'Acta Crystallographica'
_journal_page_first              313
_journal_page_last               320
_journal_paper_doi               10.1107/S0365110X65000749
_journal_volume                  18
_journal_year                    1965
_chemical_formula_sum            'C9 H13 N3 O5'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.991
_cell_length_b                   14.786
_cell_length_c                   5.116
_cod_database_code               5000010
Precision neutron diffraction structure determination of protein and nucleic acid components. VII. The crystal and molecular structure of the amino acid L-lysine monohydrochloride dihydrate
Koetzle, T. F.; Lehmann, M. S.; Verbist, J. J.; Hamilton, W. C.; Acta Crystallographica Section B 28 (1972) 3207–3214; doi:10.1107/S0567740872007757

data_5000011
_publ_section_title
;
 Precision neutron diffraction structure determination of protein and
 nucleic acid components. VII. The crystal and molecular structure of
 the amino acid L-lysine monohydrochloride dihydrate
;
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              3207
_journal_page_last               3214
_journal_paper_doi               10.1107/S0567740872007757
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C6 H19 Cl N2 O4'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.79(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.492(1)
_cell_length_b                   13.320(4)
_cell_length_c                   5.879(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C6 H19 Cl1 N2 O4'
_cod_database_code               5000011
Crystal Structures of Hydrophobic Amino Acids. I. Redeterminations of L-Methionine and L-Valine at 120 K
Dalhus, Bjørn; Görbitz, Carl Henrik; Acta Chemica Scandinavica 50 (1996) 544–548; doi:10.3891/acta.chem.scand.50-0544

data_5000012
_publ_section_title
;
 Crystal Structures of Hydrophobic Amino Acids.
 I. Redeterminations of L-Methionine and L-Valine at 120 K
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              544
_journal_page_last               548
_journal_paper_doi               10.3891/acta.chem.scand.50-0544
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C5 H11 N O2 S'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.84(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.493(2)
_cell_length_b                   5.201(2)
_cell_length_c                   14.831(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C5 H11 N1 O2 S1'
_cod_database_code               5000012
Neutron diffraction study of L-phenylalanine hydrochloride
Al-Karaghouli, A. R.; Koetzle, T. F.; Acta Crystallographica Section B 31 (1975) 2461–2465; doi:10.1107/S0567740875007807

data_5000013
_publ_section_title
;
 Neutron diffraction study of L-phenylalanine hydrochloride
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2461
_journal_page_last               2465
_journal_paper_doi               10.1107/S0567740875007807
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'C9 H12 Cl N O2'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.763(17)
_cell_length_b                   7.059(4)
_cell_length_c                   5.380(5)
_cod_original_formula_sum        'C9 H12 Cl1 N1 O2'
_cod_database_code               5000013
Kayushina, R. L.; Vainshtein, B. K.; Kristallografiya 10 (1965) 833–844; doi:

data_5000014
_journal_name_full               Kristallografiya
_journal_page_first              833
_journal_page_last               844
_journal_volume                  10
_journal_year                    1965
_chemical_formula_sum            'C5 H9 N O2'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.55
_cell_length_b                   9.02
_cell_length_c                   5.2
_cod_original_formula_sum        'C5 H9 N1 O2'
_cod_database_code               5000014
Refinements of the crystal structures of DL-serine and anhydrous L-serine
Kistenmacher, T. J.; Rand, G. A.; Marsh, R. E.; Acta Crystallographica Section B 30 (1974) 2573–2578; doi:10.1107/S0567740874007618

data_5000015
_publ_section_title
;
 Refinements of the crystal structures of DL-serine and anhydrous L-serine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2573
_journal_page_last               2578
_journal_paper_doi               10.1107/S0567740874007618
_journal_volume                  30
_journal_year                    1974
_chemical_formula_sum            'C3 H7 N O3'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.599(5)
_cell_length_b                   9.348(3)
_cell_length_c                   5.618(2)
_cod_original_formula_sum        'C3 H7 N1 O3'
_cod_database_code               5000015
The Crystal Structure of L~s~-Threonine
Shoemaker, David P.; Donohue, Jerry; Schomaker, Verner; Corey, Robert B.; Journal of the American Chemical Society 72 (1950) 2328–2349; doi:10.1021/ja01162a002

data_5000016
_publ_section_title
;
 The Crystal Structure of L~s~-Threonine
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2328
_journal_page_last               2349
_journal_paper_doi               10.1021/ja01162a002
_journal_volume                  72
_journal_year                    1950
_chemical_formula_sum            'C4 H9 N O3'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.611(20)
_cell_length_b                   7.738(8)
_cell_length_c                   5.142(5)
_cod_original_formula_sum        'C4 H9 N1 O3'
_cod_database_code               5000016
The Crystal Structures of L-Tryptophan Hydrochloride and Hydrobromide
Takigawa, Takaji; Ashida, Tamaichi; Sasada, Yoshio; Kakudo, Masao; Bulletin of the Chemical Society of Japan 39 (1966) 2369–2378; doi:10.1246/bcsj.39.2369

data_5000017
_publ_section_title
;
 The Crystal Structures of L-Tryptophan Hydrochloride and Hydrobromide
;
_journal_issue                   11
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              2369
_journal_page_last               2378
_journal_paper_doi               10.1246/bcsj.39.2369
_journal_volume                  39
_journal_year                    1966
_chemical_formula_sum            'C11 H13 Cl N2 O2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.80(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.45(2)
_cell_length_b                   5.30(1)
_cell_length_c                   14.67(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C11 H13 Cl1 N2 O2'
_cod_database_code               5000017
The crystal structure of adenosine
Lai, T. F.; Marsh, R. E.; Acta Crystallographica Section B 28 (1972) 1982–1989; doi:10.1107/S0567740872005394

data_5000018
_publ_section_title
;
 The crystal structure of adenosine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1982
_journal_page_last               1989
_journal_paper_doi               10.1107/S0567740872005394
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C10 H13 N5 O4'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.3
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.825(1)
_cell_length_b                   10.282(2)
_cell_length_c                   11.823(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000018
The crystal structure of L-valine hydrochloride
Ando, O.; Ashida, T.; Sasada, Y.; Kukudo, M.; Acta Crystallographica 23 (1967) 172–173; doi:10.1107/S0365110X67002300

data_5000019
_publ_section_title
;
 The crystal structure of L-valine hydrochloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica'
_journal_page_first              172
_journal_page_last               173
_journal_paper_doi               10.1107/S0365110X67002300
_journal_volume                  23
_journal_year                    1967
_chemical_formula_sum            'C5 H12 Cl N O2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.42
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.394
_cell_length_b                   7.072
_cell_length_c                   5.43
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C5 H12 Cl1 N1 O2'
_cod_database_code               5000019
The crystal structure of guanosine dihydrate and inosine dihydrate
Thewalt, U.; Bugg, C. E.; Marsh, R. E.; Acta Crystallographica Section B 26 (1970) 1089–1101; doi:10.1107/S0567740870003667

data_5000020
_publ_section_title
;
 The crystal structure of guanosine dihydrate and inosine dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1089
_journal_page_last               1101
_journal_paper_doi               10.1107/S0567740870003667
_journal_volume                  26
_journal_year                    1970
_chemical_formula_sum            'C10 H17 N5 O7'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.518(3)
_cell_length_b                   11.502(1)
_cell_length_c                   6.658(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000020
The crystal and molecular structure of thymidine
Young, D. W.; Tollin, P.; Wilson, H. R.; Acta Crystallographica Section B 25 (1969) 1423–1432; doi:10.1107/S056774086900416X

data_5000021
_publ_section_title
;
 The crystal and molecular structure of thymidine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1423
_journal_page_last               1432
_journal_paper_doi               10.1107/S056774086900416X
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'C10 H14 N2 O5'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.860(5)
_cell_length_b                   13.91(1)
_cell_length_c                   16.32(1)
_cod_database_code               5000021
Uridine-5-oxyacetic acid methyl ester monohydrate
Morikawa, K.; Torii, K.; Iitaka, Y.; Tsuboi, M.; Acta Crystallographica Section B 31 (1975) 1004–1007; doi:10.1107/S0567740875004384

data_5000022
_publ_section_title
;
 Uridine-5-oxyacetic acid methyl ester monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1004
_journal_page_last               1007
_journal_paper_doi               10.1107/S0567740875004384
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'C12 H18 N2 O10'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.15(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.159(2)
_cell_length_b                   14.461(2)
_cell_length_c                   4.821(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000022