LMucko/crystallography-open-database huggingface dataset:
Crystal structure of diaquamagnesium (dihydrogenmonoborate-monophosphate), Mg[BPO~4~(OH)~2~](H~2~O)~2~, containing isolated six-membered rings of tetrahedra
Shi, Heng-Zhen; Shan, Yong-Kui; He, Ming-Yuan; Liu, Yu-Yan; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 21–22; doi:

data_8100312
_publ_section_title
;
Crystal structure of diaquamagnesium (dihydrogenmonoborate-monophosphate), 
Mg[BPO~4~(OH)~2~](H~2~O)~2~, containing isolated six-membered rings 
of tetrahedra
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              21
_journal_page_last               22
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Mg[BPO4 (OH)2](H2 O)2 '
_chemical_formula_sum            'B H6 Mg O8 P'
_chemical_formula_weight         200.14
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   14.9518(9)
_cell_length_b                   14.9518(9)
_cell_length_c                   13.809(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2673.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.238
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'H6 B Mg O8 P'
_cod_database_code               8100312
Crystal structure of 14β-hydroxy-3,4-dimethoxy-5β,17-dimethylmorphinan- 6-one, C~20~H~27~NO~4~
Schütz, Johannes; Schmidhammer, Helmut; Wurst, Klaus; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 181–183; doi:

data_8100313
_publ_section_title
;
Crystal structure of 14\b-hydroxy-3,4-dimethoxy-5\b,17-dimethylmorphinan-
6-one, C~20~H~27~NO~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              181
_journal_page_last               183
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C20 H27 NO4'
_chemical_formula_sum            'C20 H27 N O4'
_chemical_formula_weight         345.43
_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                 105.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.689(6)
_cell_length_b                   7.539(2)
_cell_length_c                   19.490(3)
_cell_measurement_temperature    218(2)
_cell_volume                     1793.4(10)
_diffrn_ambient_temperature      218(2)
_exptl_crystal_density_diffrn    1.279
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H27 N1 O4'
_cod_database_code               8100313
Crystal structure of nitrato-O,O'-bis(1,10-phenan-throline)nitritolead (II), Pb(phen)~2~(NO~3~)~1.5~(NO~2~)~0.5~
Morsali, Ali; Mahjoub, Ali Reza; Bijanzadeh, H. R.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 189–190; doi:

data_8100314
_publ_section_title
;
Crystal structure of nitrato-O,O'-bis(1,10-phenan-throline)nitritolead
(II), Pb(phen)~2~(NO~3~)~1.5~(NO~2~)~0.5~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              189
_journal_page_last               190
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C24 H16 N6 O5.50 Pb'
_chemical_formula_structural     'Pb(phen)2 (NO3)1.5 (NO2)0.5'
_chemical_formula_sum            'C24 H16 N6 O5.5 Pb'
_chemical_formula_weight         683.62
_chemical_melting_point          277
_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                94.934(3)
_cell_angle_beta                 99.471(3)
_cell_angle_gamma                101.504(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8052(16)
_cell_length_b                   11.332(2)
_cell_length_c                   13.184(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1118.5(4)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    2.030
_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_original_formula_sum        'C24 H16 N6 O5.50 Pb1'
_cod_database_code               8100314
Crystal structure of 4-(3-chlorophenyl)-1-[4-(4-oxoquinazolin-3(4H)- yl)-butyl]piperazin-1-ium chloride trihydrate, (C22H~26~ClN~4~O)Cl · 3H~2~O
Karolak-Wojciechowska, Janina; Fruziński, Andrzej; Kowalska, Teresa; Kowalski, Piotr; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 191–193; doi:

data_8100315
_publ_section_title
;
Crystal structure of 4-(3-chlorophenyl)-1-[4-(4-oxoquinazolin-3(4H)-
yl)-butyl]piperazin-1-ium chloride trihydrate, (C22H~26~ClN~4~O)Cl 
&#x00B7; 3H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              191
_journal_page_last               193
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     '(C22 H26 Cl N4 O)Cl . 3 H2 O'
_chemical_formula_sum            'C22 H32 Cl2 N4 O4'
_chemical_formula_weight         487.42
_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                102.90(3)
_cell_angle_beta                 96.90(3)
_cell_angle_gamma                98.36(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0810(10)
_cell_length_b                   13.247(3)
_cell_length_c                   13.923(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1243.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.302
_cod_database_code               8100315
Refinement of the crystal structure of dichloro-bis(pyridine-N)-copper (II), C~10~H~10~Cl~2~CuN~2~, at 100 K
Van Meervelt, Luc; Pacco, Antoine; Binnemans, Koen; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 197–198; doi:

data_8100316
_publ_section_title
;
Refinement of the crystal structure of dichloro-bis(pyridine-N)-copper
(II), C~10~H~10~Cl~2~CuN~2~, at 100 K
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              197
_journal_page_last               198
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C10 H10 Cl2 Cu N2'
_chemical_formula_structural     'C10 H10 Cl2 CuN2'
_chemical_formula_sum            'C10 H10 Cl2 Cu N2'
_chemical_formula_weight         292.65
_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                 91.973(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7911(2)
_cell_length_b                   8.5205(3)
_cell_length_c                   16.9910(7)
_cell_measurement_temperature    100(2)
_cell_volume                     548.52(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.772
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H10 Cl2 Cu1 N2'
_cod_database_code               8100316
Crystal structure of pentakispiperidyltantal(V), Ta(NC~5~H~10~)~5~
Engering, Josef; Peters, Eva-Maria; Jansen, Martin; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 199–200; doi:

data_8100317
_publ_section_title
;
Crystal structure of pentakispiperidyltantal(V), Ta(NC~5~H~10~)~5~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              199
_journal_page_last               200
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'Ta ( N C5 H10 ) 5'
_chemical_formula_structural     'Ta (N C5 H10 )5'
_chemical_formula_sum            'C25 H50 N5 Ta'
_chemical_formula_weight         601.65
_chemical_name_common            'piperidyl tantalamide'
_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                 108.1090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3542(9)
_cell_length_b                   9.9150(6)
_cell_length_c                   18.1408(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2624.9(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.522
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25 H50 N5 Ta1'
_cod_database_code               8100317
Crystal structure of tetrakis(isopropylamino)silane, Si(NHC~3~H~7~)~4~
Engering, Josef; Nuss, Jürgen; Jansen, Martin; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 201–202; doi:

data_8100318
_publ_section_title
;
Crystal structure of tetrakis(isopropylamino)silane, Si(NHC~3~H~7~)~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              201
_journal_page_last               202
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         Si(NHC3H7)4
_chemical_formula_structural     'Si(N H C3 H7)4'
_chemical_formula_sum            'C12 H32 N4 Si'
_chemical_formula_weight         260.51
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.599(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.041(4)
_cell_length_b                   5.2113(11)
_cell_length_c                   9.1866(19)
_cell_measurement_temperature    293(2)
_cell_volume                     847.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.021
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C12 H32 N4 Si1'
_cod_database_code               8100318
Crystal structure of 2'H,7'H-dispiro[fluorene-9,2'-dibenzo[c,e]oxepine- 7',9"-fluorene], C~38~H~24~O
Ibragimov, Bakhtiyar; Weber, Edwin; Beketovm, Kayrat; Makhkamov, Kabul; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 203–204; doi:

data_8100319
_publ_section_title
;
Crystal structure of 2'H,7'H-dispiro[fluorene-9,2'-dibenzo[c,e]oxepine-
7',9"-fluorene], C~38~H~24~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              203
_journal_page_last               204
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C38 H24 O'
_chemical_formula_weight         496.57
_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                 109.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.737(2)
_cell_length_b                   16.963(3)
_cell_length_c                   15.246(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2620.7(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.259
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100319
Crystal structure of diazelaatobis(tetraaquacobalt(II)) tetrahydrate, [Co(H~2~O)~4~]~2~(C~9~H~14~O~4~)~2~ · 4H~2~O
Zheng, Yue-Qing; Sun, Jie; Fang, Ye-Wen; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 221–222; doi:

data_8100320
_publ_section_title
;
Crystal structure of diazelaatobis(tetraaquacobalt(II)) tetrahydrate, 
[Co(H~2~O)~4~]~2~(C~9~H~14~O~4~)~2~ &#x00B7; 4H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              221
_journal_page_last               222
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     '[[Co(H2O)4]2(C9H14O4)2].4H2O'
_chemical_formula_sum            'C18 H52 Co2 O20'
_chemical_formula_weight         706.46
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5730(13)
_cell_length_b                   12.533(3)
_cell_length_c                   19.934(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1642.2(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.429
_cod_database_code               8100320
Crystal structure of pyridynium pentachloro(pyridine)rhenate(IV), (C~5~H~6~N)(C~5~H~5~N)ReCl~5~
Kochel, Andrzej; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 207–208; doi:

data_8100321
_publ_section_title
;
Crystal structure of pyridynium pentachloro(pyridine)rhenate(IV), 
(C~5~H~6~N)(C~5~H~5~N)ReCl~5~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              207
_journal_page_last               208
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C10 H11 Cl5 N2 Re '
_chemical_formula_sum            'C10 H11 Cl5 N2 Re'
_chemical_formula_weight         522.66
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1930(10)
_cell_length_b                   6.9910(10)
_cell_length_c                   15.142(3)
_cell_measurement_temperature    100(1)
_cell_volume                     741.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.341
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               8100321
Crystal structure of N-(2,2-dimethoxyethyl)-N'-(trifluoro-acetyl)-phenylalanyl- dehydrophenylalaninamide hydrate, C~24~H~26~N~3~O~5~F~3~ · H~2~O, a precursor of intramolecular double cyclization into imidazolopyrazinone
Tinant, Bernard; Devillers, Ingrid; Rees, Jean-François; Marchand-Brynaert, Jacqueline; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 194–196; doi:

data_8100322
_publ_section_title
;
Crystal structure of N-(2,2-dimethoxyethyl)-N'-(trifluoro-acetyl)-phenylalanyl-
dehydrophenylalaninamide hydrate, C~24~H~26~N~3~O~5~F~3~ &#x00B7; H~2~O, a 
precursor of intramolecular double cyclization into imidazolopyrazinone
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              194
_journal_page_last               196
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         C24H26N3O5F3.H2O
_chemical_formula_structural     'C24 H26 N3 O5 F3 . H2 O'
_chemical_formula_sum            'C24 H28 F3 N3 O6'
_chemical_formula_weight         511.49
_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                 92.12
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.677(4)
_cell_length_b                   11.005(5)
_cell_length_c                   24.858(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2645.4(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.284
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100322
Crystal structure of 3'-benzyloxy-2'-naphthyl-1-bromo-2-naphthoate, C~28~H~19~BrO~3~
Peters, Karl; Peters, Eva-Maria; Wuzik, Andreas; Pfeifer, Robert - Michael; Bringmann, Gerhard; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 209–210; doi:

data_8100323
_publ_section_title
;
Crystal structure of 3'-benzyloxy-2'-naphthyl-1-bromo-2-naphthoate, 
C~28~H~19~BrO~3~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              209
_journal_page_last               210
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C28 H19 Br O3'
_chemical_formula_sum            'C28 H19 Br O3'
_chemical_formula_weight         483.34
_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                 107.964(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.769(1)
_cell_length_b                   19.058(2)
_cell_length_c                   8.716(1)
_cell_measurement_temperature    293(2)
_cell_volume                     2175.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.476
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H19 Br1 O3'
_cod_database_code               8100323
Crystal structure of di(2,2'-bipyridine)di[μ-(2-furancarboxylato- O,O')-μ-(2-furancarboxylato-O,O':O')]di(nitrato)disamarium(III), Sm~2~(NO~3~)~2~(C~5~H~3~O~3~)~4~(C~10~H~8~N~2~)~2~
Li, Xia; Zou, Ying-Quan; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 211–212; doi:

data_8100324
_publ_section_title
;
Crystal structure of di(2,2'-bipyridine)di[\m-(2-furancarboxylato-
O,O')-\m-(2-furancarboxylato-O,O':O')]di(nitrato)disamarium(III), 
Sm~2~(NO~3~)~2~(C~5~H~3~O~3~)~4~(C~10~H~8~N~2~)~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              211
_journal_page_last               212
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Sm2 (NO3)2 (C5 H3 O3)4 (C10 H8 N2)2'
_chemical_formula_sum            'C20 H14 N3 O9 Sm'
_chemical_formula_weight         590.69
_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                85.556(8)
_cell_angle_beta                 75.913(8)
_cell_angle_gamma                70.087(7)
_cell_formula_units_Z            2
_cell_length_a                   9.981(4)
_cell_length_b                   10.266(5)
_cell_length_c                   11.082(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1035.5(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.894
_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               8100324
Crystal structure of trans,cis-(±)-3'-(4-fluorophenyl)-2-phenylspiro [2H-1-benzothiopyran-3(4H),2'-oxiran]-4-one 1-oxide, C~22~H~15~FO~3~S
Kovacs, Jozsef; Toth, Gabor; Kleinpeter, Erich; Schilde, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 217–218; doi:

data_8100325
_publ_section_title
;
Crystal structure of trans,cis-(+-)-3'-(4-fluorophenyl)-2-phenylspiro
[2H-1-benzothiopyran-3(4H),2'-oxiran]-4-one 1-oxide, C~22~H~15~FO~3~S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              217
_journal_page_last               218
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C22 H15 F O3 S'
_chemical_formula_sum            'C22 H15 F O3 S'
_chemical_formula_weight         378.40
_chemical_melting_point          519.5(5)
_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                 94.991(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7394(12)
_cell_length_b                   15.948(3)
_cell_length_c                   12.9928(14)
_cell_measurement_temperature    298(2)
_cell_volume                     1804.0(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.393
_refine_diff_density_rms         0.039
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '519-520' was changed to '519.5(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_H-M      'P 21/c'
_cod_database_code               8100325