LMucko/crystallography-open-database huggingface dataset:
A powder diffraction study of Sr~3~Al~10~SiO~20~
Kubota, Shunichi; Hisanori, Yamane; Masahiko, Shimada; Acta Crystallographica, Section E 57 (2001) i60–i61; doi:10.1107/S1600536801007346

data_2200374
_publ_section_title
;
A powder diffraction study of Sr~3~Al~10~SiO~20~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i60
_journal_page_last               i61
_journal_paper_doi               10.1107/S1600536801007346
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Sr3 Al10 Si O20'
_chemical_formula_moiety         'Sr3 Al10 Si O20'
_chemical_formula_structural     'Sr3 Al10 Si O20'
_chemical_formula_sum            'Al10 O20 Si Sr3'
_chemical_formula_weight         880.75
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.117(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   15.1416(18)
_cell_length_b                   11.1843(12)
_cell_length_c                   4.902560
_cell_measurement_temperature    293
_cell_volume                     789.06(16)
_database_code_amcsd             0010358
_exptl_crystal_density_diffrn    3.707
_cod_original_sg_symbol_Hall     -C_2
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2200374
_amcsd_formula_title             Sr3Al10SiO20
Refinement of lithium tetrahydroxoborate with low-temperature CCD data
Fronczek, Frank R.; Aubry, David A.; Stanley, George G.; Acta Crystallographica, Section E 57 (2001) i62–i63; doi:10.1107/S1600536801011163

data_2200380
_publ_section_title
;
Refinement of lithium tetrahydroxoborate with low-temperature
CCD data
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i62
_journal_page_last               i63
_journal_paper_doi               10.1107/S1600536801011163
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Li 1+, B O4 H4 1-'
_chemical_formula_structural     'Li B (O H)4'
_chemical_formula_sum            'B H4 Li O4'
_chemical_formula_weight         85.78
_space_group_IT_number           61
_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                   7.9362(3)
_cell_length_b                   8.5220(3)
_cell_length_c                   9.1762(4)
_cell_measurement_temperature    120
_cell_volume                     620.61(4)
_database_code_amcsd             0010359
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.836
_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               2200380
_amcsd_formula_title             LiB(OH)4
Matlockite-type PbFI
Weil, Matthias; Kubel, Frank; Acta Crystallographica, Section E 57 (2001) i80–i81; doi:10.1107/S1600536801013678

data_2200401
_publ_section_title
;
Matlockite-type PbFI
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i80
_journal_page_last               i81
_journal_paper_doi               10.1107/S1600536801013678
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Pb F I'
_chemical_formula_moiety         'Pb F I'
_chemical_formula_structural     'Pb F I'
_chemical_formula_sum            'F I Pb'
_chemical_formula_weight         353.09
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2374(3)
_cell_length_b                   4.2374(3)
_cell_length_c                   8.800(2)
_cell_measurement_temperature    293(2)
_cell_volume                     158.00(4)
_database_code_amcsd             0010361
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    7.422
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               2200401
_amcsd_formula_title             PbFI
PbGaBO~4~, an orthoborate with a new structure-type
Park, Hyunsoo; Jacques Barbier; Acta Crystallographica, Section E 57 (2001) i82–i84; doi:10.1107/S1600536801013940

data_2200403
_publ_section_title
;
PbGaBO~4~, an orthoborate with a new structure-type
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i82
_journal_page_last               i84
_journal_paper_doi               10.1107/S1600536801013940
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Pb Ga B O4'
_chemical_formula_moiety         'B Ga O4 Pb'
_chemical_formula_sum            'B Ga O4 Pb'
_chemical_formula_weight         351.72
_chemical_name_common            'lead gallium borate'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9944(10)
_cell_length_b                   5.8925(8)
_cell_length_c                   8.2495(11)
_cell_measurement_temperature    299(2)
_cell_volume                     340.00(8)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    6.871
_cod_database_code               2200403
2-(4-Methoxyphenyl)aminobenzoic acid
Héctor Novoa de Armas; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Xuárez Marill, Lisbet; Acta Crystallographica, Section E 57 (2001) o638–o640; doi:10.1107/S1600536801010364

data_2200420
_publ_section_title
;
2-(4-Methoxyphenyl)aminobenzoic acid
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o638
_journal_page_last               o640
_journal_paper_doi               10.1107/S1600536801010364
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H13 N1 O3'
_chemical_formula_moiety         'C14 H13 N1 O3'
_chemical_formula_sum            'C14 H13 N O3'
_chemical_formula_weight         243.25
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 107.160(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   12.6506(6)
_cell_length_b                   10.1894(5)
_cell_length_c                   19.8565(12)
_cell_measurement_temperature    293
_cell_volume                     2445.6(2)
_exptl_crystal_density_diffrn    1.321
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P c'
_cod_database_code               2200420
Tetra-μ~3~-methanolato-tetrakis[(2-formylphenolato-O)(methanol-O)cobalt(II)]
Wang, Ruihu; Hong, Maochun; Su, Weiping; Cao, Rong; Acta Crystallographica, Section E 57 (2001) m325–m665; doi:10.1107/S1600536801010479

data_2200536
_publ_section_title
;
Tetra-\m~3~-methanolato-tetrakis[(2-formylphenolato-O)(methanol-O)cobalt(II)]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m325
_journal_page_last               m665
_journal_paper_doi               10.1107/S1600536801010479
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Co~4~(CH~3~O)~4~(C~7~H~5~O~2~)~4~(CH~4~O)~4~]'
_chemical_formula_moiety         'C36 H48 Co4 O16'
_chemical_formula_sum            'C36 H48 Co4 O16'
_chemical_formula_weight         972.46
_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                 103.7890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6546(5)
_cell_length_b                   14.7082(5)
_cell_length_c                   20.3235(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4254.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.518
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200536
Hexagonal YbMnO~3~ revisited
Aken, Bas B. van; Meetsma, Auke; Palstra, Thomas T. M.; Acta Crystallographica, Section E 57 (2001) i87–i89; doi:10.1107/S1600536801015094

data_2200581
_publ_section_title
;
Hexagonal YbMnO~3~ revisited
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i87
_journal_page_last               i89
_journal_paper_doi               10.1107/S1600536801015094
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Yb Mn O3'
_chemical_formula_moiety         'Mn1 O3 Yb1'
_chemical_formula_sum            'Mn O3 Yb'
_chemical_formula_weight         275.88
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.0584(6)
_cell_length_b                   6.0584(6)
_cell_length_c                   11.3561(7)
_cell_measurement_temperature    293
_cell_volume                     360.97(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    7.617
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_original_formula_sum        'Mn1 O3 Yb1'
_cod_database_code               2200581
Hexagonal LuMnO~3~ revisited
Aken, Bas B. van; Meetsma, Auke; Palstra, Thomas T.M.; Acta Crystallographica, Section E 57 (2001) i101–i103; doi:10.1107/S1600536801015896

data_2200582
_publ_section_title
;
Hexagonal LuMnO~3~ revisited
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i101
_journal_page_last               i103
_journal_paper_doi               10.1107/S1600536801015896
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Lu1 Mn1 O3'
_chemical_formula_sum            'Lu Mn O3'
_chemical_formula_weight         277.90
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.0380(10)
_cell_length_b                   6.0380(10)
_cell_length_c                   11.3610(10)
_cell_measurement_temperature    293
_cell_volume                     358.70(9)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    7.719
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_original_formula_sum        'Lu1 Mn1 O3'
_cod_database_code               2200582
Copper(II) selenate pentahydrate, CuSeO~4~.5H~2~O
Kolitsch, Uwe; Acta Crystallographica, Section E 57 (2001) i104–i105; doi:10.1107/S1600536801018347

data_2200586
_publ_section_title
;
Copper(II) selenate pentahydrate, CuSeO~4~.5H~2~O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i104
_journal_page_last               i105
_journal_paper_doi               10.1107/S1600536801018347
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     '(Cu (H2 O)4 Se O4) H2 O'
_chemical_formula_sum            'Cu H10 O9 Se'
_chemical_formula_weight         296.58
_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                77.14(3)
_cell_angle_beta                 82.20(3)
_cell_angle_gamma                72.91(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0830(10)
_cell_length_b                   6.2260(10)
_cell_length_c                   10.867(2)
_cell_measurement_temperature    293(2)
_cell_volume                     382.43(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.576
_cod_database_code               2200586
Redetermination of the mixed-valence manganese arsenate flinkite, Mn^II^~2~Mn^III^(OH)~4~(AsO~4~)
Kolitsch, Uwe; Acta Crystallographica, Section E 57 (2001) i115–i118; doi:10.1107/S1600536801020050

data_2200588
_publ_section_title
;
Redetermination of the mixed-valence manganese arsenate flinkite,
Mn^II^~2~Mn^III^(OH)~4~(AsO~4~)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i115
_journal_page_last               i118
_journal_paper_doi               10.1107/S1600536801020050
_journal_volume                  57
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'Mn3 (O H)4 (As O4)'
_chemical_formula_structural     'Mn3 (As O4) (O H)4'
_chemical_formula_sum            'As H4 Mn3 O8'
_chemical_formula_weight         371.77
_chemical_name_common            flinkite
_chemical_name_mineral           Flinkite
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.483(2)
_cell_length_b                   13.030(3)
_cell_length_c                   5.3390(10)
_cell_measurement_temperature    293(2)
_cell_volume                     659.7(2)
_database_code_amcsd             0010370
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.743
_cod_database_code               2200588
Refinement of pyrobelonite, PbMn^II^VO~4~(OH), a member of the descloizite group
Kolitsch, Uwe; Acta Crystallographica, Section E 57 (2001) i119–i121; doi:10.1107/S1600536801020037

data_2200589
_publ_section_title
;
Refinement of pyrobelonite, PbMn^II^VO~4~(OH), a member of the descloizite
group
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i119
_journal_page_last               i121
_journal_paper_doi               10.1107/S1600536801020037
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Pb Mn V O4 (O H)'
_chemical_formula_structural     'Pb Mn O H (V O4)'
_chemical_formula_sum            'H Mn O5 Pb V'
_chemical_formula_weight         394.08
_chemical_name_common            pyrobelonite
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.646(2)
_cell_length_b                   6.1790(10)
_cell_length_c                   9.507(2)
_cell_measurement_temperature    293(2)
_cell_volume                     449.15(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.828
_cod_database_code               2200589
Dipotassium carbonate sesquihydrate: rerefinement against new intensity data
Janet M. S. Skakle; Mhairi Wilson; Jörg Feldmann; Acta Crystallographica, Section E 57 (2001) i94–i97; doi:10.1107/S1600536801016312

data_2200592
_publ_section_title
;
Dipotassium carbonate sesquihydrate: rerefinement against
new intensity data
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i94
_journal_page_last               i97
_journal_paper_doi               10.1107/S1600536801016312
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'K2 (C O3), 1.5 H2 O'
_chemical_formula_moiety         'K2, C O3, 1.5(H2 O)'
_chemical_formula_sum            'C H3 K2 O4.5'
_chemical_formula_weight         155.23
_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                 120.7690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8175(6)
_cell_length_b                   13.7466(7)
_cell_length_c                   7.1093(4)
_cell_measurement_temperature    298(2)
_cell_volume                     992.34(9)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.212
_cod_depositor_comments
;

2017-04-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2 H6 K4 O9'
_cod_original_formula_weight         330.47
_cod_original_formula_moiety         'K4, 2(CO3), 3(H2O)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200592
Mn~1-x~ Fe~x~ S, x ≃0.05, an example of the anti-wurtzite structure
Eriksson, Lars; Kalinowski, Mariusz P.; Acta Crystallographica, Section E 57 (2001) i92–i93; doi:10.1107/S1600536801016051

data_2200735
_publ_section_title
;
Mn~1-x~ Fe~x~ S, x \\simeq 0.05, an example of the anti-wurtzite structure
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i92
_journal_page_last               i93
_journal_paper_doi               10.1107/S1600536801016051
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Fe0.05 Mn0.95 S'
_chemical_formula_weight         87.05
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   3.982(2)
_cell_length_b                   3.982(2)
_cell_length_c                   6.445(3)
_cell_measurement_temperature    293(2)
_cell_volume                     88.49(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.267
_cod_database_code               2200735
4-Chloro-2-(phenyldiazenyl)phenol from powder data: a form stable at room temperature
Yatsenko, A. V.; Paseshnichenko, K. A.; Schenk, H.; Acta Crystallographica Section E 57 (2001) o1154–o1155; doi:10.1107/S1600536801018426

data_2200801
_publ_section_title
;
 4-Chloro-2-(phenyldiazenyl)phenol from powder data: a form stable at
 room temperature
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1154
_journal_page_last               o1155
_journal_paper_doi               10.1107/S1600536801018426
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C12 H9 Cl N2 O'
_chemical_formula_weight         232.66
_chemical_melting_point          384
_chemical_name_systematic
;
4-chloro-2-(phenyldiazenyl)phenol
;
_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                90.0
_cell_angle_beta                 104.70(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.706(6)
_cell_length_b                   4.614(2)
_cell_length_c                   12.308(4)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      3.8
_cell_volume                     1082.5(7)
_computing_cell_refinement       'LSPAID (Visser, 1986)'
_computing_data_collection       'local program'
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'MRIA (Zlokazov & Chernyshev, 1992)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  ' DRON-3M diffractometer (Burevestnik, Russia)'
_diffrn_radiation_monochromator  'Ni filtered'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_exptl_absorpt_coefficient_mu    2.95
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     115
_refine_ls_number_restraints     10
_refine_ls_shift/su_max          .034
_refine_ls_shift/su_mean         .008
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ya6063.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H9 Cl1 N2 O1'
_cod_database_code               2200801