LMucko/crystallography-open-database huggingface dataset:
Jiajia Zhang; D.M.Ho; R.A.Pascal Junior; Tetrahedron Lett. 40 (1999) 3859–; doi:10.1016/S0040-4039(99)00643-7

data_5000393
_journal_name_full               'Tetrahedron Lett.'
_journal_page_first              3859
_journal_paper_doi               10.1016/S0040-4039(99)00643-7
_journal_volume                  40
_journal_year                    1999
_chemical_formula_moiety
;
C64 H40 O2
;
_chemical_formula_sum            'C64 H40 O2'
_chemical_name_systematic
;
10-Acetoxy-9,11,20,22-tetraphenyltetrabenzo(a,c,l,n)pentacene
;
_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                 101.102(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1184(4)
_cell_length_b                   14.5100(6)
_cell_length_c                   14.8047(4)
_cell_volume                     2132.919
_diffrn_ambient_temperature      170
_exptl_crystal_colour            orange.
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plate
_exptl_crystal_preparation       chloroform/ethanol
_refine_ls_R_factor_gt           6.02
_refine_ls_wR_factor_gt          6.02
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000393
An unusual cobalt-mediated cleavage of a hindered alkyne
Hayashi, Naoto; Ho, Douglas M.; Pascal, Jr, Robert A.; Tetrahedron Letters 41 (2000) 4261–4264; doi:10.1016/S0040-4039(00)00667-5

data_5000394
_publ_section_title
;
 An unusual cobalt-mediated cleavage of a hindered alkyne
;
_journal_issue                   22
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              4261
_journal_page_last               4264
_journal_paper_doi               10.1016/S0040-4039(00)00667-5
_journal_volume                  41
_journal_year                    2000
_chemical_formula_moiety         'C44 H28'
_chemical_formula_sum            'C44 H28'
_chemical_name_systematic
;
1,2,3,8-Tetraphenylbenz(e)acephenanthrylene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.967(2)
_cell_angle_beta                 86.852(3)
_cell_angle_gamma                83.841(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8213(4)
_cell_length_b                   12.1285(7)
_cell_length_c                   13.6158(7)
_cell_volume                     1460.966
_diffrn_ambient_temperature      200
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       needle
_exptl_crystal_preparation       chloroform/ethanol
_refine_ls_R_factor_gt           5.05
_refine_ls_wR_factor_gt          5.05
_cod_database_code               5000394
data_5000403
_chemical_formula_moiety         'C6 H8 O4'
_chemical_formula_sum            'C6 H8 O4'
_chemical_formula_weight         144.127
_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                 110.03(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.730(5)
_cell_length_b                   9.836(7)
_cell_length_c                   9.402(8)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    101
_cell_measurement_theta_max      10.38
_cell_measurement_theta_min      9.86
_cell_volume                     671.7(9)
_diffrn_ambient_temperature      101
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.687
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1191
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9817
_diffrn_reflns_theta_min         3.09941
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 401
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.1137
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.0000039(14)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   3.2033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         886
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.32
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                886
_reflns_number_total             1181
_reflns_threshold_expression     F>3.0\s(F)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000403
L-Isoleucine, Redetermination at 120 K
Görbitz, Carl Henrik; Dalhus, Bjørn; Acta Crystallographica Section C 52 (1996) 1464–1466; doi:10.1107/S0108270195016386

data_5000409
_publ_section_title
;
 L-Isoleucine, Redetermination at 120 K
;
_journal_coeditor_code           HA1156
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1464
_journal_page_last               1466
_journal_paper_doi               10.1107/S0108270195016386
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H13 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                 96.16(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.681(5)
_cell_length_b                   5.301(3)
_cell_length_c                   13.956(6)
_cod_duplicate_entry             2004998
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C6 H13 N1 O2'
_cod_database_code               5000409
Koetzle, T. F.; Nabakhtiani, G. N.; Furmanova, N. G.; Chachkhiani, L. G.; Kristallografiya 37 (1992) 1185–; doi:

data_5000410
_journal_name_full               Kristallografiya
_journal_page_first              1185
_journal_volume                  37
_journal_year                    1992
_chemical_formula_sum            'C6 H17 Br N4 O3'
_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                 91.64(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.213(2)
_cell_length_b                   8.630(3)
_cell_length_c                   11.243(9)
_cod_duplicate_entry             5000002
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C6 H17 Br1 N4 O3'
_cod_database_code               5000410
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_5000411
_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_duplicate_entry             5000003
_cod_database_code               5000411
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_5000412
_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_duplicate_entry             5000004
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C4 H7 N1 O4'
_cod_database_code               5000412
The crystal structure of hexagonal L-cystine
Oughton, B. M.; Harrison, P. M.; Acta Crystallographica 12 (1959) 396–404; doi:10.1107/S0365110X59001177

data_5000413
_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_duplicate_entry             5000005
_cod_database_code               5000413
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_5000414
_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_duplicate_entry             5000006
_cod_database_code               5000414
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_5000415
_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_duplicate_entry             5000007
_cod_original_formula_sum        'C5 H10 Cl1 N1 O4'
_cod_database_code               5000415
The crystal structure of β-glycine
Iitaka, Y.; Acta Crystallographica 13 (1960) 35–45; doi:10.1107/S0365110X60000066

data_5000416
_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_duplicate_entry             5000008
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C2 H5 N1 O2'
_cod_database_code               5000416
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_5000417
_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_duplicate_entry             5000009
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000417
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_5000418
_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_duplicate_entry             5000011
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C6 H19 Cl1 N2 O4'
_cod_database_code               5000418
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_5000419
_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_duplicate_entry             5000012
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C5 H11 N1 O2 S1'
_cod_database_code               5000419
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_5000420
_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_duplicate_entry             5000013
_cod_original_formula_sum        'C9 H12 Cl1 N1 O2'
_cod_database_code               5000420
Kayushina, R. L.; Vainshtein, B. K.; Kristallografiya 10 (1965) 833–844; doi:

data_5000421
_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_duplicate_entry             5000014
_cod_original_formula_sum        'C5 H9 N1 O2'
_cod_database_code               5000421
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_5000422
_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_duplicate_entry             5000015
_cod_original_formula_sum        'C3 H7 N1 O3'
_cod_database_code               5000422