LMucko/crystallography-open-database huggingface dataset:
Crystal structure of triaquasulfato-2,3-diaza-1,6-di(4-fluorobenzyl) hexanecopper(II) dihydrate, Cu(C~16~H~18~N~2~F~2~)(H~2~O)~3~(SO~4~) · 2H~2~O
Zhu, Hai-Liang; Qiu, Xiao-Yang; Yang, Song; Ma, Ji-Long; Sun, Lin; Shao, Si-Chang; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 523–524; doi:

data_8100462
_publ_section_title
;
Crystal structure of triaquasulfato-2,3-diaza-1,6-di(4-fluorobenzyl)
hexanecopper(II) dihydrate, Cu(C~16~H~18~N~2~F~2~)(H~2~O)~3~(SO~4~) 
&#x00B7; 2H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              523
_journal_page_last               524
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C16 H24 Cu F2 N2 O7 S, 2(H2 O)'
_chemical_formula_sum            'C16 H28 Cu F2 N2 O9 S'
_chemical_formula_weight         526.01
_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                 94.651(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.169(8)
_cell_length_b                   12.614(6)
_cell_length_c                   11.387(6)
_cell_measurement_temperature    298(2)
_cell_volume                     2171.6(19)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.615
_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_database_code               8100462
Crystal structure of 2-dimethoxy-phosphinyl-1,3-benzodithiole, (C~6~H~4~S~2~CH)PO(OCH~3~)~2~
Xu, Feng-Ying; Zhang, Fu-Shi; Wang, Ru-Ji; Pu, Shou-Zhi; Zhou, Xin-Hong; Sun, Fan; Yuan, Peng; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 535–536; doi:

data_8100463
_publ_section_title
;
Crystal structure of 2-dimethoxy-phosphinyl-1,3-benzodithiole, 
(C~6~H~4~S~2~CH)PO(OCH~3~)~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              535
_journal_page_last               536
_journal_volume                  218
_journal_year                    2003
_chemical_formula_iupac          'C9 H11 O3 P S2'
_chemical_formula_structural     '(C6 H4 S2 CH) P O (O C H3)2'
_chemical_formula_sum            'C9 H11 O3 P S2'
_chemical_formula_weight         262.27
_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                 108.970(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.791(3)
_cell_length_b                   10.943(2)
_cell_length_c                   11.619(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1177.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.480
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100463
Crystal structure of di(2,2'-bipyridine)tetra[μ-(4-methyl-benzoato- O,O')]di(4-methylbenzoato)disamarium(III), Sm~2~(C~8~H~7~O~2~)~6~ (C~10~H~8~N~2~)~2~
Li, Xia; Zou, Ying-Quan; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 448–450; doi:

data_8100464
_publ_section_title
;
Crystal structure of di(2,2'-bipyridine)tetra[\m-(4-methyl-benzoato-
O,O')]di(4-methylbenzoato)disamarium(III), Sm~2~(C~8~H~7~O~2~)~6~
(C~10~H~8~N~2~)~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              448
_journal_page_last               450
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C68 H58 N4 O12 Sm2'
_chemical_formula_weight         1423.88
_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                 96.600(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.123(7)
_cell_length_b                   19.151(9)
_cell_length_c                   23.117(11)
_cell_measurement_temperature    293(2)
_cell_volume                     6211(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.523
_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               8100464
Crystal structure of diethylenetriammonium silver(I) di(4-nitrobenzoate) monohydrate, [Ag(C~4~H~14~N~3~)](C~7~H~4~NO~4~)~2~ · H~2~O
Zhu, Hai-Liang; Shao, Si-Chang; Yang, Song; Qiu, Xiao-Yang; Ma, Ji-Long; Fun, Hoong-Kun; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 511–512; doi:

data_8100465
_publ_section_title
;
Crystal structure of diethylenetriammonium silver(I) di(4-nitrobenzoate) 
monohydrate, [Ag(C~4~H~14~N~3~)](C~7~H~4~NO~4~)~2~ &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              511
_journal_page_last               512
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C4 H14 Ag N3, 2(C7 H4 N O4), H2 O'
_chemical_formula_structural
'(C4 H14 Ag N3) &#x00B7; (C7 H4 N O4)2 &#x00B7; H2 O'
_chemical_formula_sum            'C18 H24 Ag N5 O9'
_chemical_formula_weight         562.29
_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                 99.648(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2181(3)
_cell_length_b                   26.9750(15)
_cell_length_c                   13.1982(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2182.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.711
_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_original_formula_sum        'C18 H24 Ag1 N5 O9'
_cod_database_code               8100465
Crystal structure of dichloro(3-methylthio-2-methyl-propyl)diphenyl- phosphine-palladium(II) — dichloromethane (1:1), Pd(C~17~H~21~PS) Cl~2~ · CH~2~Cl~2~
Al-Shami, Ehab M.; Abu-Surrah, Adnan S.; Klinga, Martti; Ahlgren, Markku; Hodali, H.A.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 537–538; doi:

data_8100466
_publ_section_title
;
Crystal structure of dichloro(3-methylthio-2-methyl-propyl)diphenyl-
phosphine-palladium(II) --- dichloromethane (1:1), Pd(C~17~H~21~PS)
Cl~2~ &#x00B7; CH~2~Cl~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              537
_journal_page_last               538
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C17 H21 Cl2 P Pd S, C H2 Cl2'
_chemical_formula_sum            'C18 H23 Cl4 P Pd S'
_chemical_formula_weight         550.59
_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                 93.876(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8279(1)
_cell_length_b                   14.6142(2)
_cell_length_c                   12.4063(1)
_cell_measurement_temperature    120(2)
_cell_volume                     2139.59(4)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.709
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100466
Crystal structure of diaqua-bis(pyridine)-m2-squarato(1,3)nickel(II), Ni(C~4~O~4~)(C~5~H~5~N)~2~(H~2~O)~2~
Kirchmaier, Ralph; Altin, Ergün; Lentz, Axel; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 541–542; doi:

data_8100467
_publ_section_title
;
Crystal structure of diaqua-bis(pyridine)-m2-squarato(1,3)nickel(II), 
Ni(C~4~O~4~)(C~5~H~5~N)~2~(H~2~O)~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              541
_journal_page_last               542
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         '(Ni 2+), (C5 H5 N)2, (C4 O4 2-), 2(H2 O)'
_chemical_formula_structural     '[Ni (C4 O4) (C5 H5 N)2 (H2 O)2]'
_chemical_formula_sum            'C14 H14 N2 Ni O6'
_chemical_formula_weight         364.98
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_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            4
_cell_length_a                   7.9143(12)
_cell_length_b                   12.020(2)
_cell_length_c                   15.718(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1495.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.621
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8100467
Crystal structure of 4,5-methylenedithio-1,3-dithiol-2-thione, C~4~H~2~S~5~
Liu, Zhi; Yu, Wen-Tao; Tao, Xu-Tang; Jiang, Min-Hua; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 543–544; doi:

data_8100468
_publ_section_title
;
Crystal structure of 4,5-methylenedithio-1,3-dithiol-2-thione, C~4~H~2~S~5~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              543
_journal_page_last               544
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C4 H2 S5'
_chemical_formula_sum            'C4 H2 S5'
_chemical_formula_weight         210.36
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0147(14)
_cell_length_b                   9.1925(10)
_cell_length_c                   6.1510(10)
_cell_measurement_temperature    293(2)
_cell_volume                     735.89(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.899
_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               8100468
Crystal structure of 11,23-bis-(tert-butyl)-25,27-bis-(ethoxyethoxy)- 26,28-bis-(propoxy)calix[4]arene, C~50~H~68~O~6~
Bagatin, Izilda A.; Balegroune, Fadila; Matt, Dominique; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 427–428; doi:

data_8100469
_publ_section_title
;
Crystal structure of 11,23-bis-(tert-butyl)-25,27-bis-(ethoxyethoxy)-
26,28-bis-(propoxy)calix[4]arene, C~50~H~68~O~6~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              427
_journal_page_last               428
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C50 H68 O6'
_chemical_formula_sum            'C50 H68 O6'
_chemical_formula_weight         765.04
_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                 119.078(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4702(8)
_cell_length_b                   11.0130(10)
_cell_length_c                   18.5662(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4551.5(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.116
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100469
Crystal structure of 7-(p-toluenesulfonyl)-7-aza-1,4-dithiacyclononane (Ts[9]aneNS2), C~13~H~19~NO~2~S~3~
Wilhelm, Michaela; Strasdeit, Henry; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 551–552; doi:10.1524/ncrs.2003.218.4.551

data_8100470
_publ_section_title
;
Crystal structure of 7-(p-toluenesulfonyl)-7-aza-1,4-dithiacyclononane 
(Ts[9]aneNS2), C~13~H~19~NO~2~S~3~
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              551
_journal_page_last               552
_journal_paper_doi               10.1524/ncrs.2003.218.4.551
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C13 H19 N O2 S3'
_chemical_formula_weight         317.47
_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                 107.977(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7973(9)
_cell_length_b                   5.6054(3)
_cell_length_c                   11.9380(9)
_cell_measurement_temperature    193(2)
_cell_volume                     750.90(9)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.404
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-10-02
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C13 H19 N1 O2 S3'
_cod_database_code               8100470
Crystal structure of 4-N-phenylisoindolinone, C~14~H~11~NO
Polamo, M.; Talja, M.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 553–554; doi:

data_8100471
_publ_section_title
;
Crystal structure of 4-N-phenylisoindolinone, C~14~H~11~NO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              553
_journal_page_last               554
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C14 H11 N O'
_chemical_formula_sum            'C14 H11 N O'
_chemical_formula_weight         209.24
_chemical_name_common            4-N-phenylisoindolinone
_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                 94.67(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.925(4)
_cell_length_b                   7.556(2)
_cell_length_c                   23.113(11)
_cell_measurement_temperature    193(2)
_cell_volume                     1031.3(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.348
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H11 N1 O1'
_cod_database_code               8100471
Crystal structure of 13,27-dichloro-29,30-dihydroxy-3,9,17,23-tetramethyl- 6,20-dioxa-3,9,17,23-tetraazatri-cyclo[23.3.1.1^11.15^]triaconta-1 (29),11,13,15(30),25,27-hexaene-(aqua)magnesium hydrate, Mg[C~28~H~40~Cl~2~N~4~O~4~(H~2~O)] · H~2~O
Nazarenko, Alexander Y.; Dalley, N. Kent; Bradshaw, Jerald S.; Pastushok, Victor N.; Lamb, John D.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 569–571; doi:

data_8100472
_publ_section_title
;
Crystal structure of 13,27-dichloro-29,30-dihydroxy-3,9,17,23-tetramethyl-
6,20-dioxa-3,9,17,23-tetraazatri-cyclo[23.3.1.1^11.15^]triaconta-1
(29),11,13,15(30),25,27-hexaene-(aqua)magnesium hydrate, 
Mg[C~28~H~40~Cl~2~N~4~O~4~(H~2~O)] &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              569
_journal_page_last               571
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C28 H42 Cl2 Mg N4 O5, H2 O'
_chemical_formula_structural     'Mg(C28 H42 Cl2 N4 O5) &#x00B7; H2 O'
_chemical_formula_sum            'C28 H44 Cl2 Mg N4 O6'
_chemical_formula_weight         627.88
_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                74.25(2)
_cell_angle_beta                 80.51(2)
_cell_angle_gamma                77.00(2)
_cell_formula_units_Z            2
_cell_length_a                   10.397(3)
_cell_length_b                   11.152(3)
_cell_length_c                   14.728(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1591.6(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.310
_cod_database_code               8100472
Crystal structure of di(2,2'-bipyridine)di[μ-(2,3-dimethoxyl- benzoato-O,O')]di[μ-(2,3-dimethoxylbenzoato-O,O':O')]- di(nitrato) diterbium(III), Tb~2~(NO~3~)~2~(C~9~H~9~O~4~)~4~(C~10~H~8~N~2~)~2~
Li, Xia; Zou, Ying-Quan; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 451–452; doi:

data_8100473
_publ_section_title
;
Crystal structure of di(2,2'-bipyridine)di[\m-(2,3-dimethoxyl-
benzoato-O,O')]di[\m-(2,3-dimethoxylbenzoato-O,O':O')]- di(nitrato)
diterbium(III), Tb~2~(NO~3~)~2~(C~9~H~9~O~4~)~4~(C~10~H~8~N~2~)~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              451
_journal_page_last               452
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Tb2 (NO3)2(C9 H9 O4)4(C10 H8 N2)2'
_chemical_formula_sum            'C28 H26 N3 O11 Tb'
_chemical_formula_weight         739.44
_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                76.112(12)
_cell_angle_beta                 79.508(12)
_cell_angle_gamma                74.392(12)
_cell_formula_units_Z            2
_cell_length_a                   10.620(7)
_cell_length_b                   10.766(7)
_cell_length_c                   13.182(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1397.9(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.757
_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               8100473
Crystal structure of N-(3,5-benzenedicarboxy)-2,5-phenyl-3,4-(9,10- dihydroanthracen-diyl)-pyrrole — acetone — hydrate (1:1:1), C~38~H~25~NO~4~ · C~3~H~6~O · H~2~O
Uytterhoeven, Koen; Van Meervelt, Luc; Smet, Mario; Dehaen, Wim; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 485–487; doi:

data_8100474
_publ_section_title
;
Crystal structure of N-(3,5-benzenedicarboxy)-2,5-phenyl-3,4-(9,10-
dihydroanthracen-diyl)-pyrrole --- acetone --- hydrate (1:1:1), 
C~38~H~25~NO~4~ &#x00B7; C~3~H~6~O &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              485
_journal_page_last               487
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C38 H25 N O4, C3 H6 O, H2 O'
_chemical_formula_structural     '(C38 H25 NO4)( C3 H6 O) &#x00B7; H2 O'
_chemical_formula_sum            'C41 H33 N O6'
_chemical_formula_weight         635.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.29(2)
_cell_angle_beta                 105.16(2)
_cell_angle_gamma                94.24(2)
_cell_formula_units_Z            2
_cell_length_a                   9.610(3)
_cell_length_b                   12.877(3)
_cell_length_c                   15.138(4)
_cell_measurement_temperature    289(2)
_cell_volume                     1680.0(9)
_diffrn_ambient_temperature      289(2)
_exptl_crystal_density_diffrn    1.257
_cod_database_code               8100474