LMucko/crystallography-open-database huggingface dataset:
Monoclinic triphenylphosphine oxide hemihydrate
Baures, P. W.; Acta Crystallographica Section C 47 (1991) 2715–2716; doi:10.1107/S0108270191004018

data_2000164
_publ_section_title
;
 Monoclinic triphenylphosphine oxide hemihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2715
_journal_page_last               2716
_journal_paper_doi               10.1107/S0108270191004018
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C18 H15 O1 P1, 0.5(H2 O1)'
_chemical_formula_sum            'C18 H16 O1.5 P'
_chemical_formula_weight         287.30
_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
_cell_angle_beta                 90.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.423(5)
_cell_length_b                   8.478(5)
_cell_length_c                   18.327(5)
_cell_volume                     3018(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.6134
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1208
_cod_data_source_file            cr0323.cif
_cod_data_source_block           cr0323a
_cod_original_cell_volume        3017.7(9)
_cod_original_formula_sum        'C18 H16 O1.5 P1'
_cod_database_code               2000164
Methyl 2-[(2,6-dimethoxyphenyl)ethynyl]benzoate
Huang, E. T.; Evans, K. L.; Fronczek, F. R.; Gandour, R. D.; Acta Crystallographica Section C 47 (1991) 2727–2729; doi:10.1107/S0108270191004171

data_2000165
_publ_section_title
;
 Methyl 2-[(2,6-dimethoxyphenyl)ethynyl]benzoate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2727
_journal_page_last               2729
_journal_paper_doi               10.1107/S0108270191004171
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H16 O4'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6025(10)
_cell_length_b                   13.948(2)
_cell_length_c                   14.428(3)
_cell_volume                     1529.9(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.705
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             624
_cod_data_source_file            st0498.cif
_cod_data_source_block           st0498a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        1530.0(4)
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        C18H16O4
_cod_database_code               2000165
1,3-Bis(2,6-dimethoxyphenyl)butenyne
Evans, K. L.; Fronczek, F. R.; Gandour, R. D.; Acta Crystallographica Section C 47 (1991) 2729–2731; doi:10.1107/S0108270191004183

data_2000166
_publ_section_title
;
 1,3-Bis(2,6-dimethoxyphenyl)butenyne
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2729
_journal_page_last               2731
_journal_paper_doi               10.1107/S0108270191004183
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C20 H20 O4'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.229(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8870(7)
_cell_length_b                   7.8150(9)
_cell_length_c                   27.478(4)
_cell_volume                     1693.3(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.678
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             688
_cod_data_source_file            st0499.cif
_cod_data_source_block           st0499a
_cod_original_cell_volume        1693.3(6)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        C20H20O4
_cod_database_code               2000166
Methyl 2-(2,6-dimethoxyphenyl)benzofuran-4-carboxylate
Evans, K. L.; Fronczek, F. R.; Gandour, R. D.; Acta Crystallographica Section C 47 (1991) 2731–2733; doi:10.1107/S0108270191004195

data_2000167
_publ_section_title
;
 Methyl 2-(2,6-dimethoxyphenyl)benzofuran-4-carboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2731
_journal_page_last               2733
_journal_paper_doi               10.1107/S0108270191004195
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H16 O5'
_chemical_formula_weight         312.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4064(7)
_cell_length_b                   13.098(2)
_cell_length_c                   20.848(2)
_cell_volume                     3114.7(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.768
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1312
_cod_data_source_file            st0501.cif
_cod_data_source_block           st0501a
_cod_original_cell_volume        3114.8(6)
_cod_database_code               2000167
Structure of methyl-8,9-methylenedioxy-2-oxo-1,2,3,4,4aα,5,6,10bβ-octahydrophenanthridine-5-carboxylate
Hua, D. H.; Saha, S.; Robinson, P. D.; Acta Crystallographica Section C 47 (1991) 2737–2739; doi:10.1107/S0108270191008259

data_2000168
_publ_section_title
;Structure of
 methyl-8,9-methylenedioxy-2-oxo-1,2,3,4,4a\a,5,6,10b\b-octahydrophenanthridine-5-carboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2737
_journal_page_last               2739
_journal_paper_doi               10.1107/S0108270191008259
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C16 H17 N1 O5,0.38(H2 O1)'
_chemical_formula_sum            'C16 H17.76 N O5.38'
_chemical_formula_weight         310.16
_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
_cell_angle_beta                 96.61(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.230(10)
_cell_length_b                   5.880(10)
_cell_length_c                   29.88(2)
_cell_volume                     2833(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.103
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1310
_cod_data_source_file            cr0361.cif
_cod_data_source_block           cr0361a
_cod_depositor_comments
;
 Marking atoms 'O(W)' and 'H(W)' as having the occupancy of '0.76' after
 consulting the original publication.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_cell_volume        2834(7)
_cod_original_formula_sum        'C16 H17.76 N1 O5.38'
_cod_database_code               2000168
Refinement of the structure of tincalconite
Powell, D. R.; Gaines, D. F.; Zerella, P. J.; Smith, R. A.; Acta Crystallographica Section C 47 (1991) 2279–2282; doi:10.1107/S0108270191006054

data_2000170
_publ_section_title
;
 Refinement of the structure of tincalconite
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2279
_journal_page_last               2282
_journal_paper_doi               10.1107/S0108270191006054
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'Na2,H4 B4 O9,2.70(H2 O1)'
_chemical_formula_sum            'B4 H9.4 Na2 O11.7'
_chemical_formula_weight         285.9
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.
_cell_formula_units_Z            9
_cell_length_a                   11.097(2)
_cell_length_b                   11.097(2)
_cell_length_c                   21.114(4)
_cell_volume                     2251.7(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.360
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_F_000             1305.1
_cod_data_source_file            st0510.cif
_cod_data_source_block           st0510a
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08
--------------------------------------------------------------------------------
Packing looks strange in this structure; maybe alternative sites are
mislabeled or symmetry information is wrong.

Saulius Gra\<zulis

;
_cod_original_sg_symbol_H-M      'R 3 2 {hexagonal axes}'
_cod_database_code               2000170
Structure of two modifications of dysprosium sesquisulfide, Dy~2~S~3~
Meetsma, A.; Wiegers, G. A.; Haange, R. J.; de Boer, J. L.; Boom, G.; Acta Crystallographica Section C 47 (1991) 2287–2291; doi:10.1107/S0108270191006303

data_2000171
_publ_section_title
;
 Structure of two modifications of dysprosium sesquisulfide, Dy~2~S~3~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2287
_journal_page_last               2291
_journal_paper_doi               10.1107/S0108270191006303
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Dy2 S3'
_chemical_formula_weight         421.18
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                   7.2840(10)
_cell_length_b                   3.8810(10)
_cell_length_c                   15.1430(10)
_cell_volume                     428.08(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    36.17
_exptl_crystal_density_diffrn    6.535
_exptl_crystal_F_000             720
_cod_data_source_file            al0424.cif
_cod_data_source_block           al0424a
_cod_original_cell_volume        428.10(10)
_cod_database_code               2000171
Structure of di-μ-acetato-μ-oxo-bis[bis(2-pyridylmethyl)amine]diiron(III) diperchlorate 0.9-acetone solvate
O'Brien, R. J.; Richardson, J. F.; Buchanan, R. M.; Acta Crystallographica Section C 47 (1991) 2307–2310; doi:10.1107/S0108270191005759

data_2000172
_publ_section_title
;
 Structure of
 di-\m-acetato-\m-oxo-bis[bis(2-pyridylmethyl)amine]diiron(III)
 diperchlorate 0.9-acetone solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2307
_journal_page_last               2310
_journal_paper_doi               10.1107/S0108270191005759
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C31 H38 Fe2 N6 O6'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                100.10(2)
_cell_angle_beta                 99.56(2)
_cell_angle_gamma                115.19(2)
_cell_formula_units_Z            2
_cell_length_a                   13.601(3)
_cell_length_b                   13.966(3)
_cell_length_c                   12.341(3)
_cell_volume                     2010.7(9)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.7093
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_F_000             928
_cod_data_source_file            st0483.cif
_cod_data_source_block           st0483a
_cod_depositor_comments
;
 Correcting the space group by changing it from 'P 1' to 'P -1' after
 consulting the original publication.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_cell_volume        2010.6
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        C31H38Fe2N6O6
_cod_database_code               2000172
Structure of (4-amino-2,2,6,6-tetramethylpiperidinyl-1-oxy)bis(hexafluoroacetylacetonato)(methanol)nickel(II) methanol solvate
Cervantes-Lee, F.; Porter, L. C.; Acta Crystallographica Section C 47 (1991) 2312–2315; doi:10.1107/S0108270191002834

data_2000173
_publ_section_title
;Structure of
 (4-amino-2,2,6,6-tetramethylpiperidinyl-1-oxy)bis(hexafluoroacetylacetonato)(methanol)nickel(II)
 methanol solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2312
_journal_page_last               2315
_journal_paper_doi               10.1107/S0108270191002834
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C21 H28 F12 N2 Ni O7'
_chemical_formula_weight         707.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_beta                 92.07(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.125(3)
_cell_length_b                   12.379(3)
_cell_length_c                   20.438(5)
_cell_volume                     3065.6(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .743
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1440
_cod_data_source_file            st0479.cif
_cod_data_source_block           st0479a
_cod_original_cell_volume        3066.0(10)
_cod_original_formula_sum        'C21 H28 F12 N2 O7 Ni1'
_cod_database_code               2000173
Structure of tetrasodium 1,4,5,8-naphthalenetetracarboxylate octahydrate
Fitzgerald, L. J.; Gallucci, J. C.; Gerkin, R. E.; Acta Crystallographica Section C 47 (1991) 2315–2319; doi:10.1107/S0108270191006066

data_2000174
_publ_section_title
;
 Structure of tetrasodium 1,4,5,8-naphthalenetetracarboxylate
 octahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2315
_journal_page_last               2319
_journal_paper_doi               10.1107/S0108270191006066
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C14 H4 Na4 O8,8(H2 O1)'
_chemical_formula_sum            'C14 H20 Na4 O16'
_chemical_formula_weight         536.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_beta                 93.970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1420(10)
_cell_length_b                   8.144(3)
_cell_length_c                   20.527(4)
_cell_volume                     1024.3(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.214
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_F_000             552
_cod_data_source_file            st0515.cif
_cod_data_source_block           st0515a
_cod_original_cell_volume        1024.4(5)
_cod_database_code               2000174
Complexes of lithium and sodium with <i>sym</i>-(dibenzo-14-crown-4)methylphenyl phosphinic acid
Burns, J. H.; Sachleben, R. A.; Acta Crystallographica Section C 47 (1991) 2339–2343; doi:10.1107/S0108270191005802

data_2000175
_publ_section_title
;
 Complexes of lithium and sodium with
 <i>sym</i>-(dibenzo-14-crown-4)methylphenyl phosphinic acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2339
_journal_page_last               2343
_journal_paper_doi               10.1107/S0108270191005802
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         Li(C25H26PO6)C2H5OH
_chemical_formula_sum            'C27 H32 Li O7 P'
_chemical_formula_weight         505.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                100.930(10)
_cell_angle_beta                 109.550(10)
_cell_angle_gamma                99.100(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1580(10)
_cell_length_b                   10.6630(10)
_cell_length_c                   12.766(2)
_cell_volume                     1242.2(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.149
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             536
_cod_data_source_file            cr0313.cif
_cod_data_source_block           cr0313a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-08

 Changing the space group from 'P 1' to '-P 1' after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-08
;
_cod_original_cell_volume        1242.2(6)
_cod_original_sg_symbol_Hall     'P 1'
_cod_original_sg_symbol_H-M      'P 1'
_cod_original_formula_sum        'C27 H32 O7 P Li'
_cod_database_code               2000175
Complexes of lithium and sodium with <i>sym</i>-(dibenzo-14-crown-4)methylphenyl phosphinic acid
Burns, J. H.; Sachleben, R. A.; Acta Crystallographica Section C 47 (1991) 2339–2343; doi:10.1107/S0108270191005802

data_2000176
_publ_section_title
;
 Complexes of lithium and sodium with
 <i>sym</i>-(dibenzo-14-crown-4)methylphenyl phosphinic acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2339
_journal_page_last               2343
_journal_paper_doi               10.1107/S0108270191005802
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'NaC25H26PO6 5H2O'
_chemical_formula_sum            'C25 H36 Na O11 P'
_chemical_formula_weight         566.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                98.16(3)
_cell_angle_beta                 108.73(4)
_cell_angle_gamma                108.81(4)
_cell_formula_units_Z            2
_cell_length_a                   10.493(6)
_cell_length_b                   11.770(5)
_cell_length_c                   13.162(5)
_cell_volume                     1401.5(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.163
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_meas      1.34
_exptl_crystal_F_000             600
_cod_data_source_file            cr0313.cif
_cod_data_source_block           cr0313b
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-08
;
_cod_original_cell_volume        1402(3)
_cod_original_formula_sum        'C25 H36 O11 P Na'
_cod_database_code               2000176
Structure of methazolamide: an inhibitor of carbonic anhydrase
Alzuet, G.; Ferrer, S.; Borrás, J.; Solans, X.; Acta Crystallographica Section C 47 (1991) 2377–2379; doi:10.1107/S0108270191005462

data_2000177
_publ_section_title
;
 Structure of methazolamide: an inhibitor of carbonic anhydrase
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2377
_journal_page_last               2379
_journal_paper_doi               10.1107/S0108270191005462
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C5 H8 N4 O3 S2'
_chemical_formula_weight         236.27
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_beta                 95.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.586(2)
_cell_length_b                   10.508(2)
_cell_length_c                   10.676(2)
_cell_volume                     958.5(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.531
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             488
_cod_data_source_file            ab0197.cif
_cod_data_source_block           ab0197a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        958.5(6)
_cod_database_code               2000177
Structure of 3,3-dimethoxyindolin-2-one
De, A.; Kitagawa, Y.; Acta Crystallographica Section C 47 (1991) 2384–2386; doi:10.1107/S0108270191005814

data_2000178
_publ_section_title
;
 Structure of 3,3-dimethoxyindolin-2-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2384
_journal_page_last               2386
_journal_paper_doi               10.1107/S0108270191005814
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.20
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_beta                 99.710(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1860(10)
_cell_length_b                   11.4940(10)
_cell_length_c                   8.5350(10)
_cell_volume                     984.94(17)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.77
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      1.31
_exptl_crystal_F_000             408
_cod_data_source_file            li0071.cif
_cod_data_source_block           li0071a
_cod_original_cell_volume        984.9(2)
_cod_original_formula_sum        'C10 H11 N1 O3'
_cod_database_code               2000178