LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 2,6,6-trimethyl-2-hydroxybicyclo[3.1.1]-3-heptanone oxime, C~10~H~17~NO~2~
Zhang, Li-Xue; Hu, Mao-Lin; Zhang, An-Jiang; Xiang, Guang-Qi; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 494–496; doi:

data_8100743
_publ_section_title
;
Crystal structure of 2,6,6-trimethyl-2-hydroxybicyclo[3.1.1]-3-heptanone 
oxime, C~10~H~17~NO~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              494
_journal_page_last               496
_journal_volume                  217
_journal_year                    2002
_chemical_formula_sum            'C10 H17 N O2'
_chemical_formula_weight         183.25
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                87.140(10)
_cell_angle_beta                 81.75(2)
_cell_angle_gamma                79.78(2)
_cell_formula_units_Z            6
_cell_length_a                   7.197(2)
_cell_length_b                   12.928(3)
_cell_length_c                   17.966(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1627.5(7)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.122
_cod_database_code               8100743
Crystal structure of dichloro[1-(p-chlorophenyl)-5-isopropylbiguanide]- palladium(II), C~11~H~16~Cl~3~N~5~Pd
Bentefrit, F.; Tomas, A.; Morgant, G.; Nguyen-Huy, D.; Lemoine, P.; Viossat, B.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 505–506; doi:

data_8100744
_publ_section_title
;
Crystal structure of dichloro[1-(p-chlorophenyl)-5-isopropylbiguanide]-
palladium(II), C~11~H~16~Cl~3~N~5~Pd
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              505
_journal_page_last               506
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C11 H16 Cl3 N5 Pd'
_chemical_formula_structural     'C11 H16 Cl3 N5 Pd'
_chemical_formula_sum            'C11 H16 Cl3 N5 Pd'
_chemical_formula_weight         431.04
_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                78.27(2)
_cell_angle_beta                 70.85(2)
_cell_angle_gamma                84.53(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1980(10)
_cell_length_b                   8.614(2)
_cell_length_c                   11.882(4)
_cell_measurement_temperature    293(2)
_cell_volume                     775.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      1.80(2)
_cod_database_code               8100744
Crystal structure of tetrakis(N,N-dimethylformamide-O)borane bis(tribromide) bromide, {B[(CH~3~)~2~NCHO]~4~}(Br~3~)~2~Br
Bekaert, A.; Barberan, O.; Kaloun, E. B.; Rabhi, C.; Danan, A.; Brion, J. D.; Lemoine, P.; Viossat, B.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 507–509; doi:

data_8100745
_publ_section_title
;
Crystal structure of tetrakis(N,N-dimethylformamide-O)borane bis(tribromide) 
bromide, {B[(CH~3~)~2~NCHO]~4~}(Br~3~)~2~Br
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              507
_journal_page_last               509
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C12 H28 B Br7 N4 O4'
_chemical_formula_structural     'B[(CH3)2 NCHO]4 (Br3)2 Br'
_chemical_formula_sum            'C12 H28 B Br7 N4 O4'
_chemical_formula_weight         862.56
_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                99.94(1)
_cell_angle_beta                 99.42(1)
_cell_angle_gamma                104.42(1)
_cell_formula_units_Z            2
_cell_length_a                   8.464(1)
_cell_length_b                   9.542(1)
_cell_length_c                   18.466(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1388.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_meas      2.08(2)
_cod_database_code               8100745
Refinement of the crystal structure of trans-bis(1,10-phenanthroline) bismuth(III) tribromide, C~24~H~16~BiBr~3~N~4~
Morsali, Ali; Mahjoub, Ali Reza; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 513–514; doi:

data_8100746
_publ_section_title
;
Refinement of the crystal structure of trans-bis(1,10-phenanthroline)
bismuth(III) tribromide, C~24~H~16~BiBr~3~N~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              513
_journal_page_last               514
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C24 H16 Bi Br3 N4'
_chemical_formula_structural     'C24 H16 Bi Br3 N4'
_chemical_formula_sum            'C24 H16 Bi Br3 N4'
_chemical_formula_weight         809.12
_chemical_melting_point          293
_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                 117.606(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.605(4)
_cell_length_b                   8.8159(13)
_cell_length_c                   17.583(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2418.3(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.222
_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/c'
_cod_original_formula_sum        'C24 H16 Bi1 Br3 N4'
_cod_database_code               8100746
Crystal structure of 3-[4-(1,1-dimethylethyl)phenyl]-2,5-dihydro-6- phenylpyrrolo[3,4-c]pyrrole-1,4-dione, C~22~H~20~N~2~O~2~, at 93 K
Mizuguchi, Jin; Shikamori, Hirofumi; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 515–516; doi:

data_8100747
_publ_section_title
;
Crystal structure of 3-[4-(1,1-dimethylethyl)phenyl]-2,5-dihydro-6-
phenylpyrrolo[3,4-c]pyrrole-1,4-dione, C~22~H~20~N~2~O~2~, at 93 K
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              515
_journal_page_last               516
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C22 H20 N2 O2 '
_chemical_formula_structural     'C22 H20 N2 O2 '
_chemical_formula_sum            'C22 H20 N2 O2'
_chemical_formula_weight         344.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.85(4)
_cell_angle_beta                 86.10(1)
_cell_angle_gamma                87.41(4)
_cell_formula_units_Z            2
_cell_length_a                   6.450(2)
_cell_length_b                   7.089(4)
_cell_length_c                   17.951(6)
_cell_measurement_temperature    93.2
_cell_volume                     815.0(6)
_exptl_crystal_density_diffrn    1.403
_cod_original_formula_sum        'C22 H20 N2 O2 '
_cod_database_code               8100747
Crystal structure of N,N'-bis(2-phenylpropyl)perylene-3,4:9,10-bis (dicarboximide), C~42~H~30~N~2~O~4~
Tojo, Kaoru; Mizuguchi, Jin; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 517–518; doi:

data_8100748
_publ_section_title
;
Crystal structure of N,N'-bis(2-phenylpropyl)perylene-3,4:9,10-bis
(dicarboximide), C~42~H~30~N~2~O~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              517
_journal_page_last               518
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C42 H30 N2 O4 '
_chemical_formula_structural     'C42 H30 N2 O4 '
_chemical_formula_sum            'C42 H30 N2 O4'
_chemical_formula_weight         626.71
_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                89
_cell_angle_beta                 97.92(8)
_cell_angle_gamma                89
_cell_formula_units_Z            4
_cell_length_a                   23.44(1)
_cell_length_b                   16.751(5)
_cell_length_c                   7.612(6)
_cell_measurement_temperature    223.2
_cell_volume                     2960(2)
_exptl_crystal_density_diffrn    1.406
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42 H30 N2 O4 '
_cod_database_code               8100748
Crystal structure of 3,6-bis(4'-pyridyl)-pyrrolo[3,4-c]pyrrole-1,4- dione, C~16~H~10~N~4~O~2~, at 93 K
Mizuguchi, Jin; Takahashi, Hiroo; Yamakami, Hideki; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 519–520; doi:

data_8100749
_publ_section_title
;
Crystal structure of 3,6-bis(4'-pyridyl)-pyrrolo[3,4-c]pyrrole-1,4-
dione, C~16~H~10~N~4~O~2~, at 93 K
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              519
_journal_page_last               520
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C16 H10 N4 O2 '
_chemical_formula_structural     'C16 H10 N4 O2 '
_chemical_formula_sum            'C16 H10 N4 O2'
_chemical_formula_weight         290.28
_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                 94.68(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.6951(7)
_cell_length_b                   18.201(2)
_cell_length_c                   18.456(2)
_cell_measurement_temperature    93.2
_cell_volume                     1237.1(3)
_exptl_crystal_density_diffrn    1.558
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H10 N4 O2 '
_cod_database_code               8100749
Crystal structure of 4'-methylphenyl-2-ethylsulfonyl acetate, C~11~H~14~O~4~S
Zukerman-Schpector, J.; Olivato, Paulo R.; Reis, A.K. C.A.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 527–528; doi:

data_8100750
_publ_section_title
;
Crystal structure of 4'-methylphenyl-2-ethylsulfonyl acetate, C~11~H~14~O~4~S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              527
_journal_page_last               528
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C11 H14 O4 S'
_chemical_formula_structural     'C11 H14 O4 S'
_chemical_formula_sum            'C11 H14 O4 S'
_chemical_formula_weight         242.28
_chemical_melting_point          364.0(7)
_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                 90.23(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5464(9)
_cell_length_b                   8.184(1)
_cell_length_c                   25.787(3)
_cell_volume                     1170.5(3)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.375
_refine_ls_R_factor_obs          0.0422
_refine_ls_wR_factor_obs         0.1007
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '363.3 - 364.6' was changed to
'364.0(7)' - 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_H-M      'P 21/n'
_cod_original_formula_sum        'C11 H14 O4 S1'
_cod_database_code               8100750
Crystal structure of 2,2'-bipyridine-1,1'-dioxide dihydrate, C~10~H~8~N~2~O~2~ · 2H~2~O
Ye, Ming-De; Hu, Mao-Lin; Yuan, Ji-Xin; Wang, Shun; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 497–498; doi:

data_8100751
_publ_section_title
;Crystal structure of 2,2'-bipyridine-1,1'-dioxide dihydrate,
 C~10~H~8~N~2~O~2~ &#x00B7; 2H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              497
_journal_page_last               498
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '(C10 H8 N2 O2) . 2H2 O'
_chemical_formula_sum            'C10 H12 N2 O4'
_chemical_formula_weight         224.22
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   16.006(9)
_cell_length_b                   5.308(4)
_cell_length_c                   12.766(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1084.6(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.373
_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               8100751
Crystal structure of ethyl 4-(2-oxobenzothiazolin-3-yl)butanoate, C~13~H~15~NO~3~S
Baysen, Fatma; Yağbasan, Rahmi; Ide, Semra; Şahin, Ertan; Çakır, Bilge; Dündar, Yasemin; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 529–530; doi:

data_8100752
_publ_section_title
;
Crystal structure of ethyl 4-(2-oxobenzothiazolin-3-yl)butanoate, 
C~13~H~15~NO~3~S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              529
_journal_page_last               530
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C13 H15 N O3 S'
_chemical_formula_structural     'C13 H15 N O3 S'
_chemical_formula_sum            'C13 H15 N O3 S'
_chemical_formula_weight         265.32
_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                 94.031(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9524(11)
_cell_length_b                   22.001(3)
_cell_length_c                   11.961(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1300.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.356
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H15 N1 O3 S1'
_cod_database_code               8100752
Crystal structure of 11-(3'-oxodihydro[1]benzothiophen-2'-ylidene)- cyclopenta[1,2-b:4,3-b']di[1]benzothiophene, C~25~H~12~OS~3~, at 93K
Kobayashi, Keiji; Tanifuji, Naoki; Mizuguchi, Jin; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 521–522; doi:

data_8100753
_publ_section_title
;
Crystal structure of 11-(3'-oxodihydro[1]benzothiophen-2'-ylidene)-
cyclopenta[1,2-b:4,3-b']di[1]benzothiophene, C~25~H~12~OS~3~, at 93K
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              521
_journal_page_last               522
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C25 H12 O S3 '
_chemical_formula_structural     'C25 H12 O1 S3 '
_chemical_formula_sum            'C25 H12 O S3'
_chemical_formula_weight         424.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.915(9)
_cell_angle_beta                 92.545(10)
_cell_angle_gamma                94.071(10)
_cell_formula_units_Z            2
_cell_length_a                   3.8206(5)
_cell_length_b                   12.841(1)
_cell_length_c                   18.385(2)
_cell_measurement_temperature    93.2
_cell_volume                     893.7(2)
_exptl_crystal_density_diffrn    1.577
_cod_original_formula_sum        'C25 H12 O1 S3 '
_cod_database_code               8100753
Crystal structure of ethyl-{3-thioxo-2-(3-thioxo-11,14,17,20-tetraoxa- 2,4-diaza-3λ^5^-phospha-tricyclo [19.4.0.0^5,10^]pentacosa-1 (25),5(10),6,8,21,23-hexaene-3-yl)-11,14,17,20-tetraoxa-2,4-diaza- 3λ^5^-phospha-tricyclo-[19.4.0.0^5,10^]pentacosa-1(25),5(10), 6,8,21,23-hexaene-3-yl}-amine monohydrate, (C~38~H~49~N~5~O~8~P~2~S~2~) · H~2~O
Tinant, Bernard; Declercq, Jean-Paul; Mulatier, Jean-Christophe; Dutasta, Jean-Pierre; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 510–512; doi:

data_8100754
_publ_section_title
;
Crystal structure of ethyl-{3-thioxo-2-(3-thioxo-11,14,17,20-tetraoxa-
2,4-diaza-3\l^5^-phospha-tricyclo [19.4.0.0^5,10^]pentacosa-1
(25),5(10),6,8,21,23-hexaene-3-yl)-11,14,17,20-tetraoxa-2,4-diaza-
3\l^5^-phospha-tricyclo-[19.4.0.0^5,10^]pentacosa-1(25),5(10),
6,8,21,23-hexaene-3-yl}-amine monohydrate, (C~38~H~49~N~5~O~8~P~2~S~2~) 
&#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              510
_journal_page_last               512
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C38 H49 N5 O8 P2 S2, H2 O'
_chemical_formula_structural     '(C38 H49 N5 O8 P2 S2) . H2 O'
_chemical_formula_sum            'C38 H51 N5 O9 P2 S2'
_chemical_formula_weight         847.90
_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                79.23(2)
_cell_angle_beta                 84.09(2)
_cell_angle_gamma                71.35(3)
_cell_formula_units_Z            2
_cell_length_a                   9.444(2)
_cell_length_b                   11.017(3)
_cell_length_c                   21.138(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2044.9(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.377
_cod_database_code               8100754
Crystal structure of iminodiacetic acid monomethyl ester monohydrate, C~5~H~9~NO~4~ · H~2~O
Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Sobral, A.J.F.N.; Lopes, S. H.; Rocha Gonsalves, A. M. d'A.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 535–536; doi:

data_8100755
_publ_section_title
;
Crystal structure of iminodiacetic acid monomethyl ester monohydrate, 
C~5~H~9~NO~4~ &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              535
_journal_page_last               536
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C5 H9 N1 O4, H2O'
_chemical_formula_structural     '(C5 H9 N O4) . H2 O'
_chemical_formula_sum            'C5 H11 N O5'
_chemical_formula_weight         165.15
_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                 119.09(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.212(5)
_cell_length_b                   16.881(5)
_cell_length_c                   10.116(6)
_cell_measurement_temperature    293(2)
_cell_volume                     777.8(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.410
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100755
Crystal structure of diammonium hydrogen-2-hydroxy-1,2,3-propanetricarboxylate, (NH~4~)~2~(C~6~H~6~O~7~)
Andrade, L.C.R.; Costa, M.M.R.; Paixão, J.A.; Santos, M.L.; Agostinho Moreira, J.; Chaves, M.R.; Almeida, A.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 537–538; doi:

data_8100756
_publ_section_title
;
Crystal structure of diammonium hydrogen-2-hydroxy-1,2,3-propanetricarboxylate, 
(NH~4~)~2~(C~6~H~6~O~7~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              537
_journal_page_last               538
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C6 H6 O7 2-,2(N H4) 1+'
_chemical_formula_structural     '(C6 H6 O7). 2(N H4)'
_chemical_formula_sum            'C6 H14 N2 O7'
_chemical_formula_weight         226.19
_chemical_name_common            'Diammonium hydrogencitrate'
_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                   10.775(6)
_cell_length_b                   14.715(7)
_cell_length_c                   6.165(2)
_cell_measurement_temperature    293(2)
_cell_volume                     977.5(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.537
_cod_database_code               8100756