LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 4,4-dimethyloxazolidine-2-thione, C5H9NOS
Gray, Thomas; Laplaza, Catalina E.; Staples, Richard J.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 230–230; doi:

data_8101474
_publ_section_title
;
Crystal structure of 4,4-dimethyloxazolidine-2-thione, C5H9NOS
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              230
_journal_page_last               230
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C5 H9 N O S'
_chemical_formula_weight         131.19
_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                 99.024(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7511(5)
_cell_length_b                   17.022(2)
_cell_length_c                   7.2499(7)
_cell_measurement_temperature    213(2)
_cell_volume                     701.0(1)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.243
_refine_ls_R_factor_obs          0.0372
_refine_ls_wR_factor_obs         0.0944
_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               8101474
Crystal structure of hexaaquadi(μ3-hydroxo)tetra(μ2-hydroxo) tetrakis-(μ3-{1-[2-(6-methylpyridyl)]ethanone oximato})hexakis (μ2-{1-[2-(6-methylpyridyl)]ethanone oximato)nonanickel(II) perchlorate hydrate, [Ni9(C7H7N2O)10(OH)6(H2O)6](ClO4)2 · 10H2O
Pajunen, A.; Mutikainen, I.; Saarinen, H.; Orama, M.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 217–220; doi:

data_8101475
_publ_section_title
;
Crystal structure of hexaaquadi(\m3-hydroxo)tetra(\m2-hydroxo)
tetrakis-(\m3-{1-[2-(6-methylpyridyl)]ethanone oximato})hexakis
(\m2-{1-[2-(6-methylpyridyl)]ethanone oximato)nonanickel(II) 
perchlorate hydrate, [Ni9(C7H7N2O)10(OH)6(H2O)6](ClO4)2 &#x00B7; 10H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              217
_journal_page_last               220
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety
'C70 H88 Ni9 N20 O22 2+, 2(Cl1 O4,1-),10(H2 O1)'
_chemical_formula_structural     'C70 H88 Ni9 N20 O22 (Cl1 O4)2  10(H2 O)'
_chemical_formula_sum            'C70 H108 Cl2 N20 Ni9 O40'
_chemical_formula_weight         2469.05
_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                77.80(6)
_cell_angle_beta                 81.00(6)
_cell_angle_gamma                72.60(4)
_cell_formula_units_Z            2
_cell_length_a                   15.920(7)
_cell_length_b                   16.673(8)
_cell_length_c                   20.583(10)
_cell_volume                     5070(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.617
_refine_ls_R_factor_obs          0.1084
_refine_ls_wR_factor_obs         0.2626
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               8101475
Crystal structure of 6-hydroxy-2'-methoxyflavone, C16H12O4
Shoja, M.; Bisso, S.; Kabban, R.; Athanasopoulos, D.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 233–234; doi:

data_8101476
_publ_section_title
;
Crystal structure of 6-hydroxy-2'-methoxyflavone, C16H12O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              233
_journal_page_last               234
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C16 H12 O4'
_chemical_formula_weight         268.27
_chemical_melting_point          506.0(10)
_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                90.00000
_cell_angle_beta                 121.48(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.870(4)
_cell_length_b                   3.876(4)
_cell_length_c                   25.251(4)
_cell_measurement_temperature    293
_cell_volume                     1241.1(14)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.436
_refine_ls_R_factor_obs          .078
_refine_ls_wR_factor_obs         .085
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '505-507 K' was changed to
'506.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101476
Crystal structure of 2'-hydroxy-4-methylchalcone, C16H14O2
Shoja, M.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 235–236; doi:

data_8101477
_publ_section_title
;
Crystal structure of 2'-hydroxy-4-methylchalcone, C16H14O2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              235
_journal_page_last               236
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.27
_chemical_melting_point          393.5(5)
_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                90.00000
_cell_angle_beta                 106.94(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   27.781(5)
_cell_length_b                   6.657(2)
_cell_length_c                   14.203(5)
_cell_measurement_temperature    293
_cell_volume                     2512.7(13)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.26
_refine_ls_R_factor_obs          .049
_refine_ls_wR_factor_obs         .048
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '393-394 K' was changed to '393.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101477
Crystal structure of tris(diisopropylethylenediamido)dimolybdenum (III) (Mo–Mo), C48H108Mo4N12
Armstrong, William H.; Bonitatebus, Peter J. Jr.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 241–242; doi:

data_8101478
_publ_section_title
;
Crystal structure of tris(diisopropylethylenediamido)dimolybdenum
(III) (Mo--Mo), C48H108Mo4N12
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              241
_journal_page_last               242
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C48 H108 Mo4 N12'
_chemical_formula_sum            'C48 H108 Mo4 N12'
_chemical_formula_weight         1237.22
_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                 99.1170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.47060(10)
_cell_length_b                   16.352
_cell_length_c                   20.3687(2)
_cell_measurement_temperature    183(2)
_cell_volume                     3114.57(4)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.319
_refine_ls_R_factor_obs          0.0379
_refine_ls_wR_factor_obs         0.0842
_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 2/c'
_cod_database_code               8101478
Crystal structure of N,N'-diisopropylethylenediamido-μ(1kN',2kN)-bis(N,N'- diisopropylethenediamido-1kN,2kN')niobium(V)-bis(tetrahydrofuran)sodium(I), [Nb(iPr2en)3{Na(thf)2}]
Armstrong, William H.; Bonitatebus, Peter J. Jr.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 243–244; doi:

data_8101479
_publ_section_title
;
Crystal structure of N,N'-diisopropylethylenediamido-\m(1kN',2kN)-bis(N,N'-
diisopropylethenediamido-1kN,2kN')niobium(V)-bis(tetrahydrofuran)sodium(I), 
[Nb(iPr2en)3{Na(thf)2}]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              243
_journal_page_last               244
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C32 H70 N6 Na Nb O2'
_chemical_formula_structural     '[Nb (^i^Pr~2~en)~3~ {Na(thf)~2~}]'
_chemical_formula_sum            'C32 H70 N6 Na Nb O2'
_chemical_formula_weight         686.84
_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                 104.230(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.380(3)
_cell_length_b                   13.003(4)
_cell_length_c                   18.230(4)
_cell_measurement_temperature    183(2)
_cell_volume                     3763.7(14)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.212
_refine_ls_R_factor_obs          0.0441
_refine_ls_wR_factor_obs         0.1124
_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 2/c'
_cod_database_code               8101479
Crystal structure of 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin‒ water‒methanol (1/2/2), C48H38N4O4 · 2CH3OH · 2H2O
Matos Beja, A.; Paixão, J. A.; Ramos Silva, M.; Alte da Veiga, L.; Rocha Gonsalves, A. M. d'A.; Pereira, M. M.; Piñeiro, M.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 253–254; doi:

data_8101480
_publ_section_title
;
Crystal structure of 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin--
water--methanol (1/2/2), C48H38N4O4 &#x00B7; 2CH3OH &#x00B7; 2H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              253
_journal_page_last               254
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C48 H38 N4 O4, 2(C H4 O), 2(H2 O)'
_chemical_formula_structural     '(C48 H38 N4 O4) 2(C H3 O H) 2(H2 O)'
_chemical_formula_sum            'C50 H50 N4 O8'
_chemical_formula_weight         834.94
_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                 100.60(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.272(3)
_cell_length_b                   9.842(2)
_cell_length_c                   15.722(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2170.8(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.277
_refine_ls_R_factor_obs          0.0639
_refine_ls_wR_factor_obs         0.1696
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-31
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101480
Crystal structure of 6,8,14,16-tetraamino-2,3,4,10,11,12-hexathiatricyclo [11.3.1.15,9]octadeca-5,7,9(18),13(17),14,16-hexaen–dimethylformamide (1/2), [C6H2(NH2)2(S3)]2 · 2DMF
Getzschmann, Jürgen; Rademacher, Otto; Doert, Thomas; Böttcher, Peter; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 255–256; doi:

data_8101481
_publ_section_title
;
Crystal structure of 6,8,14,16-tetraamino-2,3,4,10,11,12-hexathiatricyclo
[11.3.1.15,9]octadeca-5,7,9(18),13(17),14,16-hexaen--dimethylformamide 
(1/2), [C6H2(NH2)2(S3)]2 &#x00B7; 2DMF
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              255
_journal_page_last               256
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         '[C6H2(NH2)2(S3)]2 * 2 DMF'
_chemical_formula_structural     '[C6 H2(N H2)2 (S3)]2 * 2 D M F'
_chemical_formula_sum            'C18 H26 N6 O2 S6'
_chemical_formula_weight         550.81
_chemical_name_common
;
5,7,14,16-Tetraamino-1,2,3,10,11,12-hexathia[3,3]metacyclophan * 2 DMF
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   10.308(3)
_cell_length_b                   14.317(4)
_cell_length_c                   17.623(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2600.7(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.407
_refine_ls_R_factor_obs          0.0432
_refine_ls_wR_factor_obs         0.1179
_cod_database_code               8101481
Crystal structure of diphenyl[2-(1,1,1-trimethylstannyl)ethyl]phosphine oxide, C17H23OPSn
Böduel, Rainer René; Zachwieja, Uwe; Preut, Hans; Mitchell, Terence; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 189–190; doi:

data_8101482
_publ_section_title
;
Crystal structure of diphenyl[2-(1,1,1-trimethylstannyl)ethyl]phosphine 
oxide, C17H23OPSn
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              189
_journal_page_last               190
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C17 H23 O P Sn'
_chemical_formula_weight         393.01
_chemical_name_common            (2-Diphenylphosphinylethyl)trimethylstannane
_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                 93.47(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.767(8)
_cell_length_b                   11.300(6)
_cell_length_c                   18.562(5)
_cell_measurement_temperature    291(2)
_cell_volume                     1836(2)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.422
_refine_ls_R_factor_obs          0.0666
_refine_ls_wR_factor_obs         0.1525
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101482
Crystal structure of E-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)-2-propen- 1-one, C15H12O3
Feng, M.-C.; Tay, M. G.; Yeap, G.-Y.; Norani, M. M.; Teoh, S. G.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 205–206; doi:

data_8101483
_publ_section_title
;
Crystal structure of E-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)-2-propen-
1-one, C15H12O3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              205
_journal_page_last               206
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C15 H12 O3 '
_chemical_formula_sum            'C15 H12 O3'
_chemical_formula_weight         240.26
_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                 95.39(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.783(8)
_cell_length_b                   14.274(9)
_cell_length_c                   9.316(5)
_cell_measurement_temperature    293
_cell_volume                     1162(1)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.372
_refine_ls_R_factor_obs          0.0577
_refine_ls_wR_factor_obs         0.0575
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H12 O3 '
_cod_database_code               8101483
Crystal structure of 3-hydroxy-2'-methoxyflavone, C16H12O4
Shoja, M.; Sullivan, P.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 237–238; doi:

data_8101484
_publ_section_title
;
Crystal structure of 3-hydroxy-2'-methoxyflavone, C16H12O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              237
_journal_page_last               238
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C16 H12 O4'
_chemical_formula_weight         268.27
_chemical_melting_point          484.5(5)
_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                62.15(2)
_cell_angle_beta                 71.39(2)
_cell_angle_gamma                73.91(2)
_cell_formula_units_Z            2
_cell_length_a                   7.463(2)
_cell_length_b                   10.120(3)
_cell_length_c                   10.1860(10)
_cell_measurement_temperature    293
_cell_volume                     637.1(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.398
_refine_ls_R_factor_obs          .042
_refine_ls_wR_factor_obs         .047
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '484-485 K' was changed to '484.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101484
Crystal structure of 2'-hydroxyflavanone, C15H12O3
Shoja, M.; Samuel, K.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 239–240; doi:

data_8101485
_publ_section_title
;
Crystal structure of 2'-hydroxyflavanone, C15H12O3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              239
_journal_page_last               240
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C15 H12 O3'
_chemical_formula_weight         240.27
_chemical_melting_point          437.5(5)
_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                90.00000
_cell_angle_beta                 112.690(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   24.021(5)
_cell_length_b                   4.978(4)
_cell_length_c                   20.996(2)
_cell_measurement_temperature    293
_cell_volume                     2316(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.378
_refine_ls_R_factor_obs          .06
_refine_ls_wR_factor_obs         .07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '437-438 K' was changed to '437.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101485
Crystal structure of R-(+)-1-phenylethylammonium hydrogensquarate monohydrate, C12H13NO4 · H2O
Kolev, Tsonko; Glavcheva, Zornitza; Schürmann, Markus; Preut, Hans; Bleckmann, Paul; Radomirska, Valentina; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 191–192; doi:

data_8101486
_publ_section_title
;
Crystal structure of R-(+)-1-phenylethylammonium hydrogensquarate 
monohydrate, C12H13NO4 &#x00B7; H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              191
_journal_page_last               192
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'C12 H13 N O4, H2 O'
_chemical_formula_sum            'C12 H15 N O5'
_chemical_formula_weight         235.23
_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                90.00
_cell_angle_beta                 111.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.035(1)
_cell_length_b                   11.024(2)
_cell_length_c                   8.686(2)
_cell_measurement_temperature    293(2)
_cell_volume                     625.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.250
_refine_ls_R_factor_obs          0.0441
_refine_ls_wR_factor_obs         0.1161
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101486