LMucko/crystallography-open-database huggingface dataset:
Refinement of the crystal structure of digallium trisulfide, Ga~2~S~3~
Jones, Camille Y.; Bryan, Jeffrey C.; Kirschbaum, Kristin; Edwards, Jimmie G.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 327–328; doi:

data_8101056
_publ_section_title
;
Refinement of the crystal structure of digallium trisulfide, Ga~2~S~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              327
_journal_page_last               328
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'Ga2 S3'
_chemical_formula_structural     'Ga2 S3'
_chemical_formula_sum            'Ga2 S3'
_chemical_formula_weight         235.6
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.107(2)
_cell_length_b                   6.395(1)
_cell_length_c                   7.021(1)
_cell_measurement_temperature    294
_cell_volume                     426.70(18)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    3.67
_refine_diff_density_rms         0.33
_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      'C c'
_cod_database_code               8101056
Crystal structure of dicopper nickel hexaoxotellurate, Cu~2~NiTeO~6~
Wedel, Boris; Kimio, Itagaki; Sugiyama, Kazumasa; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 323–324; doi:

data_8101057
_publ_section_title
;
Crystal structure of dicopper nickel hexaoxotellurate, Cu~2~NiTeO~6~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              323
_journal_page_last               324
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Cu2 Ni Te O6'
_chemical_formula_sum            'Cu2 Ni O6 Te'
_chemical_formula_weight         409.39
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5464(6)
_cell_length_b                   9.5464(6)
_cell_length_c                   9.5464(6)
_cell_measurement_temperature    298(2)
_cell_volume                     870.00(9)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    6.251
_cod_database_code               8101057
Crystal structure of dilithium nickel disulfate, Li~2~Ni(SO~4~)~2~
Isasi, Josefa; Jaulmes, Sylvie; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 331–332; doi:

data_8101058
_publ_section_title
;
Crystal structure of dilithium nickel disulfate, Li~2~Ni(SO~4~)~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              331
_journal_page_last               332
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'Li2 Ni O8 S2'
_chemical_formula_structural     'Li2 Ni(SO4 )2'
_chemical_formula_sum            'Li2 Ni O8 S2'
_chemical_formula_weight         264.71
_chemical_melting_point          893
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.126(2)
_cell_length_b                   9.001(2)
_cell_length_c                   13.543(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1112.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.161
_exptl_crystal_density_meas      3.12(5)
_refine_ls_R_factor_obs          0.0362
_refine_ls_wR_factor_obs         0.0827
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '893 K' was changed to '893' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101058
Refinement of the crystal structure of ditantalum monocarbide, Ta~2~C
Lissner, Falk; Schleid, Thomas; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 329–330; doi:

data_8101059
_publ_section_title
;
Refinement of the crystal structure of ditantalum monocarbide, Ta~2~C
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              329
_journal_page_last               330
_journal_volume                  216
_journal_year                    2001
_chemical_formula_analytical     Ta2C
_chemical_formula_structural     'Ta2 C'
_chemical_formula_sum            'C Ta2'
_chemical_formula_weight         373.91
_chemical_name_common            'tantalum hemicarbide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.1059(5)
_cell_length_b                   3.1059(5)
_cell_length_c                   4.9464(9)
_cell_measurement_temperature    293(2)
_cell_volume                     41.323(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    15.025
_refine_ls_R_factor_obs          0.0113
_refine_ls_wR_factor_obs         0.0258
_cod_database_code               8101059
Crystal structure of dilithium ditelluride—ammonia (1/8), [Li(NH~3~)~4~]~2~Te~2~
Korber, Nikolaus; Richter, Frank; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 333–334; doi:

data_8101060
_publ_section_title
;
Crystal structure of dilithium ditelluride---ammonia (1/8), 
[Li(NH~3~)~4~]~2~Te~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              333
_journal_page_last               334
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         '2(H12 N4 Li +), (Te2 2-)'
_chemical_formula_structural     '[Li(N H3)4]2 Te2'
_chemical_formula_sum            'H24 Li2 N8 Te2'
_chemical_formula_weight         405.35
_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                100.87(2)
_cell_angle_beta                 113.54(2)
_cell_angle_gamma                92.18(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7628(13)
_cell_length_b                   7.2717(13)
_cell_length_c                   8.4714(16)
_cell_measurement_temperature    123(2)
_cell_volume                     372.10(12)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.809
_cod_database_code               8101060
Crystal structure of pentapotassium dicarbodiimide monohydride, K~5~[CN~2~]~2~H
Niewa, Rainer; Höhn, Peter; Kniep, Rüdiger; Weiske, Annette; Jacobs, Herbert; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 335–336; doi:10.1524/ncrs.2001.216.14.357

data_8101061
_publ_section_title
;
Crystal structure of pentapotassium dicarbodiimide monohydride, 
K~5~[CN~2~]~2~H
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              335
_journal_page_last               336
_journal_paper_doi               10.1524/ncrs.2001.216.14.357
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         K5[CN2]2H
_chemical_formula_structural     'K5 [C N2]2 H'
_chemical_formula_sum            'C2 H K5 N4'
_chemical_formula_weight         276.57
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0953(3)
_cell_length_b                   9.0953(3)
_cell_length_c                   11.0291(6)
_cell_measurement_temperature    293(2)
_cell_volume                     912.3(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.014
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               8101061
Crystal structure of calcium dithiocyanate tetrahydrate, Ca(NCS)~2~ · 4H~2~O
Held, Peter; Bohatý, Ladislav; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 337–337; doi:

data_8101062
_publ_section_title
;
Crystal structure of calcium dithiocyanate tetrahydrate, Ca(NCS)~2~ 
&#x00B7; 4H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              337
_journal_page_last               337
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         Ca2+,2(SCN)-,4H2O
_chemical_formula_structural     'Ca(NCS)2 (H2 O)4'
_chemical_formula_sum            'C6 H24 Ca3 N6 O12 S6'
_chemical_formula_weight         228.31
_chemical_name_common            'Calcium thiocyanate tetrahydrate'
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.9268(4)
_cell_length_b                   7.9268(4)
_cell_length_c                   12.7656(8)
_cell_measurement_temperature    293(2)
_cell_volume                     694.65(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.637
_cod_database_code               8101062
Crystal structure of hexadecaammomium tetra[dimethyl(2-hydroxyethyl) ammonium] cyclo-tetrakis[sodium-μ-heptamolybdato(VI)-O',O'', O''':O'''',O''''',O''''''](5-) tetrawater, (NH~4~)~16~(C~4~H~12~NO) ~4~[NaMo~7~O~24~]~4~ · 4H~2~O
Turpeinen, Urho; Mutikainen, Ilpo; Klinga, Martti; Hämäläinen, Reijo; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 515–516; doi:

data_8101063
_publ_section_title
;
Crystal structure of hexadecaammomium tetra[dimethyl(2-hydroxyethyl)
ammonium] cyclo-tetrakis[sodium-\m-heptamolybdato(VI)-O',O'',
O''':O'''',O''''',O''''''](5-) tetrawater, (NH~4~)~16~(C~4~H~12~NO)
~4~[NaMo~7~O~24~]~4~ &#x00B7; 4H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              515
_journal_page_last               516
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C16 H112 Mo28 N20 Na4 O104'
_chemical_formula_sum            'C16 H112 Mo28 N20 Na4 O104'
_chemical_formula_weight         5027.54
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.275(6)
_cell_length_b                   36.758(9)
_cell_length_c                   11.059(2)
_cell_measurement_temperature    293(2)
_cell_volume                     9055(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      1.86
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               8101063
Crystal structure of octachlorotetra(μ~3~-telluro) tetradimethylformamidotetrarhenium(IV)dimethylformamide, C~15~H~35~Cl~8~N~5~O~5~Re~4~Te~4~
Mironov, Yuri V.; Albrecht-Schmitt, Thomas E.; Smith, Donna M.; Ibers, James A.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 517–518; doi:

data_8101064
_publ_section_title
;
Crystal structure of octachlorotetra(\m~3~-telluro)
tetradimethylformamidotetrarhenium(IV)dimethylformamide, 
C~15~H~35~Cl~8~N~5~O~5~Re~4~Te~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              517
_journal_page_last               518
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C15 H35 Cl8 N5 O5 Re4 Te4'
_chemical_formula_weight         1904.28
_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                91.850(12)
_cell_angle_beta                 107.270(14)
_cell_angle_gamma                91.790(14)
_cell_formula_units_Z            2
_cell_length_a                   11.820(4)
_cell_length_b                   11.858(4)
_cell_length_c                   14.274(5)
_cell_measurement_temperature    113(2)
_cell_volume                     1907.7(11)
_diffrn_ambient_temperature      113(2)
_exptl_crystal_density_diffrn    3.315
_cod_database_code               8101064
Crystal structure of {(μ-carbonato)bis[3,3'-iminobis(N,N-dimethylpropyl- amine)]copper(II)} diperchlorate hydrate, [(Cu(idpa))~2~(CO~3~)](ClO~4~) ~2~ · H~2~O
Kaizer, József; Pap, József; Speier, Gábor; Réglier, Marius; Michel, Giorgi; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 519–520; doi:

data_8101065
_publ_section_title
;
Crystal structure of {(\m-carbonato)bis[3,3'-iminobis(N,N-dimethylpropyl-
amine)]copper(II)} diperchlorate hydrate, [(Cu(idpa))~2~(CO~3~)](ClO~4~)
~2~ &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              519
_journal_page_last               520
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '[(Cu(idpa))2 (CO3)](ClO4 )2  H2 O'
_chemical_formula_sum            'C21 H56 Cl2 Cu2 N6 O12'
_chemical_formula_weight         782.707
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.2330(3)
_cell_length_b                   18.5040(8)
_cell_length_c                   16.3060(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3691.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.409
_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               8101065
Crystal structure of 1^5^,8^5^,10^5^,12^5^,19^5^,21^5^,24^5^,27^5 ^-octa-t-butyl-10^2^,21^2^,24^2^,27^2^-tetrakis[(2-methoxy)ethoxy]- 2,7,13,18-tetraoxa-4,15(5,2),5,16(2,5)-tetrapyridina-1,8,19(2,1,3), 12(1,2,3),10,21,24,27(1,3)-dodecabenzenatricyclo[17.3.3.3^8,12^]-octacosaphane tetrakis(dichloromethane), (C~124~H~152~N~4~O~12~)(CH~2~Cl~2~)~4~
Akine, S.; Sumitomo, K.; Nabeshima, T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 521–524; doi:

data_8101066
_publ_section_title
;
Crystal structure of 1^5^,8^5^,10^5^,12^5^,19^5^,21^5^,24^5^,27^5
^-octa-t-butyl-10^2^,21^2^,24^2^,27^2^-tetrakis[(2-methoxy)ethoxy]-
2,7,13,18-tetraoxa-4,15(5,2),5,16(2,5)-tetrapyridina-1,8,19(2,1,3),
12(1,2,3),10,21,24,27(1,3)-dodecabenzenatricyclo[17.3.3.3^8,12^]-octacosaphane 
tetrakis(dichloromethane), (C~124~H~152~N~4~O~12~)(CH~2~Cl~2~)~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              521
_journal_page_last               524
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C128 H160 Cl8 N4 O12'
_chemical_formula_sum            'C128 H160 Cl8 N4 O12'
_chemical_formula_weight         2230.20
_chemical_melting_point_gt       573
_chemical_name_common            calix[4]arene-bpy-OCH2CH2OCH3
_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                86.895(4)
_cell_angle_beta                 83.700(4)
_cell_angle_gamma                69.307(3)
_cell_formula_units_Z            1
_cell_length_a                   11.262(1)
_cell_length_b                   12.570(1)
_cell_length_c                   24.942(1)
_cell_measurement_temperature    120(2)
_cell_volume                     3282.7(4)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.128
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573 K' was changed to
'573' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101066
Crystal structure of methyl 6S*,8S*-9-butyl-8-hydroxy-8-isopropyl- 5,6,7,8-tetrahydrobenzocyclooctene-6-carboxylate, C~21~H~30~O~3~
Lentz, D; Nandanan, E.; Reissig, H.-U.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 525–526; doi:

data_8101067
_publ_section_title
;
Crystal structure of methyl 6S*,8S*-9-butyl-8-hydroxy-8-isopropyl-
5,6,7,8-tetrahydrobenzocyclooctene-6-carboxylate, C~21~H~30~O~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              525
_journal_page_last               526
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C21 H30 O3'
_chemical_formula_sum            'C21 H30 O3'
_chemical_formula_weight         330.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.178(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8392(7)
_cell_length_b                   23.0450(19)
_cell_length_c                   10.1682(8)
_cell_measurement_temperature    223(2)
_cell_volume                     1874.5(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.171
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101067
Crystal structure of 6-benzoyl-2-benzoxazolinone-3-propionitril, C~17~H~12~N~2~O~3~
Aydın, Abdullah; Arıcı, Cengiz; Önkol, Tijen; Akkoc, Yasemin; Sahin, M. Fethi; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 527–528; doi:

data_8101068
_publ_section_title
;
Crystal structure of 6-benzoyl-2-benzoxazolinone-3-propionitril, 
C~17~H~12~N~2~O~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              527
_journal_page_last               528
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C17 H12 N2 O3'
_chemical_formula_sum            'C17 H12 N2 O3'
_chemical_formula_weight         292.29
_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                 95.347(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6605(12)
_cell_length_b                   7.2010(11)
_cell_length_c                   18.6507(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1425.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.362
_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 21/n'
_cod_database_code               8101068
Crystal structure of 1-(4-nitrophenyl)-3-(phenylsulfonyl)-2,5-dihydro- 1H-pyrrole, C~16~H~14~N~2~O~4~S
Pearce, W. A.; Pyke, S. M.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 529–530; doi:

data_8101069
_publ_section_title
;
Crystal structure of 1-(4-nitrophenyl)-3-(phenylsulfonyl)-2,5-dihydro-
1H-pyrrole, C~16~H~14~N~2~O~4~S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              529
_journal_page_last               530
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C16 H14 N2 O4 S '
_chemical_formula_structural     'C16 H14 N2 O4 S'
_chemical_formula_sum            'C16 H14 N2 O4 S'
_chemical_formula_weight         330.36
_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
_cell_angle_beta                 92.68(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.291(6)
_cell_length_b                   23.73(1)
_cell_length_c                   10.175(7)
_cell_measurement_temperature    293
_cell_volume                     1517(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.446
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H14 N2 O4 S '
_cod_database_code               8101069