LMucko/crystallography-open-database huggingface dataset:
Crystal structure of N,N',N''-tris(2-pyridinyl)phosphoric triamide, (NC~5~H~4~NH)~3~PO
Gholivand, Khodayar; Alavi, Maryam Daneshvar; Pourayoubi, Mehrdad; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 124–126; doi:

data_8100044
_publ_section_title
;
Crystal structure of N,N',N''-tris(2-pyridinyl)phosphoric triamide, 
(NC~5~H~4~NH)~3~PO
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              124
_journal_page_last               126
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C15 H15 N6 O P'
_chemical_formula_sum            'C15 H15 N6 O P'
_chemical_formula_weight         326.30
_chemical_melting_point          208
_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                 92.314(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5575(17)
_cell_length_b                   13.448(2)
_cell_length_c                   21.814(4)
_cell_measurement_temperature    120(2)
_cell_volume                     3094.7(9)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.401
_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               8100044
Crystal structure of 1,3-di[2-(4,5-dihydrooxazole)]benzene, C~12~H~12~N~2~O~2~
Chen, Sheng-Hui; Li, Sheng-Fang; Zou, Ying; Yang, Li; Chen, Bo; Zhu, Hai-Liang; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 153–154; doi:

data_8100045
_publ_section_title
;
Crystal structure of 1,3-di[2-(4,5-dihydrooxazole)]benzene, C~12~H~12~N~2~O~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              153
_journal_page_last               154
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C12 H12 N2 O2'
_chemical_formula_sum            'C12 H12 N2 O2'
_chemical_formula_weight         216.24
_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                 96.026(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.033(4)
_cell_length_b                   14.768(9)
_cell_length_c                   10.377(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1071.8(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.340
_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               8100045
Crystal structure of bis(2-aminopyrimidine)silver(I) hexafluoroarsenate bis(2-aminopyrimidine) solvate, [Ag(C~4~H~5~N~3~)~2~]AsF~6~ · 2C~4~H~5~N~3~
Yang, Hai-Lang; Yang, Song; Qiu, Xiao-Yang; Shao, Si-Chang; Ma, Ji-Long; Sun, Lin; Zhu, Hai-Liang; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 157–158; doi:

data_8100046
_publ_section_title
;
Crystal structure of bis(2-aminopyrimidine)silver(I) hexafluoroarsenate 
bis(2-aminopyrimidine) solvate, [Ag(C~4~H~5~N~3~)~2~]AsF~6~ &#x00B7; 
2C~4~H~5~N~3~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              157
_journal_page_last               158
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C8 H10 Ag N6, 2(C4 H5 N3), As F6'
_chemical_formula_sum            'C16 H20 Ag As F6 N12'
_chemical_formula_weight         677.23
_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                68.95(3)
_cell_angle_beta                 76.49(3)
_cell_angle_gamma                81.90(3)
_cell_formula_units_Z            1
_cell_length_a                   7.004(1)
_cell_length_b                   8.696(2)
_cell_length_c                   11.006(2)
_cell_measurement_temperature    293(2)
_cell_volume                     607.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.852
_cod_original_formula_sum        'C16 H20 Ag1 As1 F6 N12'
_cod_database_code               8100046
Crystal structure of (2R,2'R,5R,5'R)-1,1'-bis[1-(2-tert-butyl-1-carboxy- tert-butyl-3-methyl-4-oxo-imidazolidine-5-yl)-1-methyl]ferrocene, Fe(C~21~H~33~N~2~O~3~)~2~
Nöth, Heinrich; Beck, Wolfgang; Dialer, H.; Habereder, T.; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 132–134; doi:

data_8100047
_publ_section_title
;
Crystal structure of (2R,2'R,5R,5'R)-1,1'-bis[1-(2-tert-butyl-1-carboxy-
tert-butyl-3-methyl-4-oxo-imidazolidine-5-yl)-1-methyl]ferrocene, 
Fe(C~21~H~33~N~2~O~3~)~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              132
_journal_page_last               134
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C42 H66 Fe N4 O6'
_chemical_formula_weight         778.84
_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
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7723(9)
_cell_length_b                   11.7128(8)
_cell_length_c                   33.392(3)
_cell_measurement_temperature    193
_cell_volume                     4213.2(6)
_diffrn_ambient_temperature      193
_exptl_crystal_density_diffrn    1.228
_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               8100047
Crystal structure of diaqua-bis(pyridine-2,6-dicarboxylato-O,N,O')- (μ~2~-pyrazino)dicopper(II) dihydrate, [Cu~2~(C~4~H~4~N~2~) (C~7~H~3~NO~4~)~2~(H~2~O)~2~] · 2H~2~O
Altin, Ergün; Kirchmaier, Ralph; Lentz, Axel; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 137–138; doi:

data_8100048
_publ_section_title
;
Crystal structure of diaqua-bis(pyridine-2,6-dicarboxylato-O,N,O')-
(\m~2~-pyrazino)dicopper(II) dihydrate, [Cu~2~(C~4~H~4~N~2~)
(C~7~H~3~NO~4~)~2~(H~2~O)~2~] &#x00B7; 2H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              137
_journal_page_last               138
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety
'2 (Cu 2+), (C4H4N2), 2 (C7H3NO4 2-), 4 (H2O)'
_chemical_formula_structural     '[Cu2 (C4H4N2) (C7H3NO4)2 (H2O)2] (H2O)2'
_chemical_formula_sum            'C22 H20 Cu2 N6 O8'
_chemical_formula_weight         623.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 92.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   5.8076(14)
_cell_length_b                   15.541(3)
_cell_length_c                   11.962(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1078.3(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.920
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100048
Crystal structure of aquabis(4-methyl-5-formyl-imidazolfuranoylhydrazone)- (trinitrato)praseodymium(III) monohydrate, Pr(H~2~O)(C~9~H~10~O~2~N~4~) ~2~(NO~3~)~3~ · H~2~O
Haba, Pepe Marcel; Gaye, Mohamed; Sall, Abdou S.; Barry, Aliou H.; Jouini, Tahar; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 106–108; doi:

data_8100049
_publ_section_title
;
Crystal structure of aquabis(4-methyl-5-formyl-imidazolfuranoylhydrazone)-
(trinitrato)praseodymium(III) monohydrate, Pr(H~2~O)(C~9~H~10~O~2~N~4~)
~2~(NO~3~)~3~ &#x00B7; H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              106
_journal_page_last               108
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C20 H22 Pr N11 O14 , (H2 O)'
_chemical_formula_structural
;
{(H~2~O)[(OC(C~4~H~3~O)NHNCH(CH~3~)C~3~H~2~N~2~))2]Pr}.(H~2~O)
;
_chemical_formula_sum            'C20 H24 N11 O15 Pr'
_chemical_formula_weight         799.41
_chemical_name_common
;
4-methyl-5-formyl-imidazolfuranoylhydrazone praseodymium(III) complex
;
_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                 114.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.956(4)
_cell_length_b                   8.161(2)
_cell_length_c                   22.151(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3117.5(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.703
_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_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100049
Crystal structure of aqua[1,3-bis(2-pyridylimino)isoindolinato](salicylato) copper(II), Cu(C~7~O~3~H~4~)(C~18~H~12~N~5~)(H~2~O)
Kaizer, József; Pap, József; Speier, Gábor; Párkányi, László; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 141–142; doi:

data_8100050
_publ_section_title
;
Crystal structure of aqua[1,3-bis(2-pyridylimino)isoindolinato](salicylato)
copper(II), Cu(C~7~O~3~H~4~)(C~18~H~12~N~5~)(H~2~O)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              141
_journal_page_last               142
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C25 H18 Cu N5 O4'
_chemical_formula_weight         515.98
_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                88.15(1)
_cell_angle_beta                 78.68(1)
_cell_angle_gamma                78.62(1)
_cell_formula_units_Z            2
_cell_length_a                   7.300(1)
_cell_length_b                   11.985(1)
_cell_length_c                   13.190(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1109.3(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.548
_cod_database_code               8100050
Crystal structure of 1,2,6,7,11,12-hexathia-cyclopentadecane, C~9~H~18~S~6~
Sun, Yan-Qiu; Sun, Jie; Guo, Yue-Wei; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 119–120; doi:

data_8100051
_publ_section_title
;
Crystal structure of 1,2,6,7,11,12-hexathia-cyclopentadecane, C~9~H~18~S~6~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              119
_journal_page_last               120
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C9 H18 S6'
_chemical_formula_sum            'C9 H18 S6'
_chemical_formula_weight         318.59
_chemical_name_common
;
 1,2,6,7,11,12-hexathiolane
;
_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                86.663(5)
_cell_angle_beta                 82.988(4)
_cell_angle_gamma                83.742(4)
_cell_formula_units_Z            4
_cell_length_a                   5.6370(13)
_cell_length_b                   14.748(4)
_cell_length_c                   17.913(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1467.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.442
_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               8100051
Crystal structure of bis(4-aminopyridine)silver(I) bis(3-nitrobenzoato) silver(I) dihydrate, Ag(C~5~H~6~N~2~)~2~[Ag(C~7~H~4~NO~4~)~2~] · 2H~2~O
Ma, Ji-Long; Zou, Ying; Meng, Fan-Jin; Lin, Yong-Shan; Wang, Zao-Gui; Zhu, Hai-Liang; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 159–160; doi:

data_8100052
_publ_section_title
;
Crystal structure of bis(4-aminopyridine)silver(I) bis(3-nitrobenzoato)
silver(I) dihydrate, Ag(C~5~H~6~N~2~)~2~[Ag(C~7~H~4~NO~4~)~2~] &#x00B7; 
2H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              159
_journal_page_last               160
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C14 H8 Ag N2 O8, C10 H12 Ag N4, 2(H2 O)'
_chemical_formula_sum            'C24 H24 Ag2 N6 O10'
_chemical_formula_weight         772.23
_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                74.172(13)
_cell_angle_beta                 84.746(13)
_cell_angle_gamma                89.885(13)
_cell_formula_units_Z            1
_cell_length_a                   3.807(3)
_cell_length_b                   11.551(10)
_cell_length_c                   16.207(14)
_cell_measurement_temperature    293(2)
_cell_volume                     682.6(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.879
_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               8100052
Crystal structure of bis[N-(2-(2-hydroxyethylamino)ethyl)salicylidene- imine]cadmium(II) dihydrate, Cd(C~11~H~17~N~2~O~2~)~2~ · 2H~2~O
Yang, Song; Liu, Qiong-Xin; Zeng, Wei-Jie; Zou, Ying; Wang, Zao-Gui; Zhu, Hai-Liang; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 155–156; doi:

data_8100053
_publ_section_title
;
Crystal structure of bis[N-(2-(2-hydroxyethylamino)ethyl)salicylidene-
imine]cadmium(II) dihydrate, Cd(C~11~H~17~N~2~O~2~)~2~ &#x00B7; 2H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              155
_journal_page_last               156
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C22 H30 Cd N4 O4,2(H2 O)'
_chemical_formula_sum            'C22 H34 Cd N4 O6'
_chemical_formula_weight         562.93
_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                 97.638(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.236(4)
_cell_length_b                   21.102(9)
_cell_length_c                   12.987(6)
_cell_measurement_temperature    298(2)
_cell_volume                     2508.8(18)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.490
_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               8100053
Crystal structure of sulfatobis{2-[N-(2-hydroxyethylaminoethyl)iminomethyl] phenolatozinc(II)}, [(ZnC~11~H~15~N~2~O~2~)~2~SO~4~]
Qiu, Xiao-Yang; Liu, Qiong-Xin; Wang, Zao-Gui; Lin, Yong-Shan; Zeng, Wei-Jie; Fun, Hoong-Kun; Zhu, Hai-Liang; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 150–152; doi:

data_8100054
_publ_section_title
;
Crystal structure of sulfatobis{2-[N-(2-hydroxyethylaminoethyl)iminomethyl]
phenolatozinc(II)}, [(ZnC~11~H~15~N~2~O~2~)~2~SO~4~]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              150
_journal_page_last               152
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C22 H30 N4 O8 S Zn2'
_chemical_formula_sum            'C22 H30 N4 O8 S Zn2'
_chemical_formula_weight         641.35
_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                 102.3288(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2666(6)
_cell_length_b                   23.2294(15)
_cell_length_c                   13.7531(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2580.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.651
_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               8100054
Crystal structure of 5,10,15,20-tetrakis(5'-methylthien-2'-yl)porphyrin, C~40~H~30~N~4~S~4~
Belizzi, Mary; Foss, Paul C. D.; Pelto, Ryan; Crundwell, Guy; Brückner, Christian; Updegraff, III, James B.; Zeller, Matthias; Hunter, Allen D.; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 129–131; doi:

data_8100055
_publ_section_title
;
Crystal structure of 5,10,15,20-tetrakis(5'-methylthien-2'-yl)porphyrin, 
C~40~H~30~N~4~S~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              129
_journal_page_last               131
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C40 H30 N4 S4'
_chemical_formula_weight         694.92
_chemical_name_common
;
tetra(5'-methyl-2'-thienyl)porphyrin
;
_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                87.818(2)
_cell_angle_beta                 79.141(2)
_cell_angle_gamma                86.737(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5126(7)
_cell_length_b                   10.4988(12)
_cell_length_c                   12.6350(14)
_cell_measurement_temperature    100(2)
_cell_volume                     846.74(16)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.363
_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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8100055