LMucko/crystallography-open-database huggingface dataset:
Refinement of the crystal structure of β-3,4:9,10-perylenetetracarboxylic dianhydride, C~24~H~8~O~6~, at 223 K
Mizuguchi, Jin; Tojo, Kaoru; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 255–256; doi:

data_8100631
_publ_section_title
;
Refinement of the crystal structure of \b-3,4:9,10-perylenetetracarboxylic 
dianhydride, C~24~H~8~O~6~, at 223 K
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              255
_journal_page_last               256
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C24 H8 O6 '
_chemical_formula_structural     'C24 H8 O6 '
_chemical_formula_sum            'C24 H8 O6'
_chemical_formula_weight         392.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.74(7)
_cell_length_b                   18.95(8)
_cell_length_c                   10.75(9)
_cell_measurement_temperature    223.2
_cell_volume                     757(16)
_exptl_crystal_density_diffrn    1.719
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H8 O6 '
_cod_database_code               8100631
Crystal structure of dimethyl 3H-naphtho[2,1,b]pyran-2,3-dicarboxylate, C~17~H~14~O~5~
Ramazani, Ali; Noshiranzadeh, Nader; Kaffashy, Sodabeh; Morsali, Ali; Jamali, Fahimeh; Gouranlou, Farideh; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 231–232; doi:

data_8100632
_publ_section_title
;
Crystal structure of dimethyl 3H-naphtho[2,1,b]pyran-2,3-dicarboxylate, 
C~17~H~14~O~5~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              231
_journal_page_last               232
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C17 H14 O5'
_chemical_formula_structural     'C17 H14 O5'
_chemical_formula_sum            'C17 H14 O5'
_chemical_formula_weight         298.28
_chemical_melting_point          134
_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                 102.56(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.069(2)
_cell_length_b                   21.094(6)
_cell_length_c                   9.721(3)
_cell_measurement_temperature    163(2)
_cell_volume                     1414.7(7)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.400
_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               8100632
Crystal structure of 5-ethyl-3-hydroxy-9-tert-butylthieno[3,2-e]-1, 2,4-triazolo[2,3-c]pyrimidine, C~13~H~16~N~4~OS
Dridi, Khaireddine; Rzaigui, Mohamed; Zantour, Hedi; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 275–276; doi:

data_8100633
_publ_section_title
;
Crystal structure of 5-ethyl-3-hydroxy-9-tert-butylthieno[3,2-e]-1,
2,4-triazolo[2,3-c]pyrimidine, C~13~H~16~N~4~OS
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              275
_journal_page_last               276
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C13 H16 N4 O1 S1'
_chemical_formula_structural     'C13 H16 N4 O1 S1'
_chemical_formula_sum            'C13 H16 N4 O S'
_chemical_formula_weight         276.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.84(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.286(4)
_cell_length_b                   19.268(5)
_cell_length_c                   11.060(2)
_cell_measurement_temperature    296
_cell_volume                     1338.9(7)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.371
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C13 H16 N4 O1 S1'
_cod_database_code               8100633
Crystal structure of dimethyl-carbamic acid 2-(tert-butyl-diphenyl- silanyl)-3-hydroxymethyl-6-methoxy-phenyl ester, C~27~H~33~NO~4~Si
Kelling, Alexandra; Schilde, Uwe; Sefkow, Michael; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 285–286; doi:

data_8100634
_publ_section_title
;
Crystal structure of dimethyl-carbamic acid 2-(tert-butyl-diphenyl-
silanyl)-3-hydroxymethyl-6-methoxy-phenyl ester, C~27~H~33~NO~4~Si
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              285
_journal_page_last               286
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C27 H33 N1 O4 Si1'
_chemical_formula_sum            'C27 H33 N O4 Si'
_chemical_formula_weight         463.63
_chemical_melting_point          470
_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                   9.6226(4)
_cell_length_b                   12.5066(6)
_cell_length_c                   20.3140(9)
_cell_measurement_temperature    210(2)
_cell_volume                     2444.71(19)
_diffrn_ambient_temperature      210(2)
_exptl_crystal_density_diffrn    1.260
_refine_diff_density_rms         0.032
_cod_original_formula_sum        'C27 H33 N1 O4 Si1'
_cod_database_code               8100634
Crystal structure of (3aS,4R,5S,6R,6aS)-1-benzyl-4,5,6-trihydroxy- 5,6-O-isopropylidene-3,3a,4,5,6,6a-hexahydro-1H-cyclopent[c]isoxazole, C~16~H~21~NO~4~
Gültekin, Zeynep; Frey, Wolfgang; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 281–282; doi:

data_8100635
_publ_section_title
;
Crystal structure of (3aS,4R,5S,6R,6aS)-1-benzyl-4,5,6-trihydroxy-
5,6-O-isopropylidene-3,3a,4,5,6,6a-hexahydro-1H-cyclopent[c]isoxazole, 
C~16~H~21~NO~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              281
_journal_page_last               282
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C16 H21 N1 O4'
_chemical_formula_sum            'C16 H21 N O4'
_chemical_melting_point          366.5(5)
_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                90.00
_cell_angle_beta                 110.222(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.820(2)
_cell_length_b                   5.3038(3)
_cell_length_c                   15.4373(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3059.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.265
_refine_ls_R_factor_obs          0.0680
_refine_ls_wR_factor_obs         0.1835
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '366-367' was changed to '366.5(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      'C 2'
_cod_original_formula_sum        'C16 H21 N1 O4'
_cod_database_code               8100635
Crystal structure of (3aS,4R,5S,6R,6aS)-4,5,6-trihydroxy-5,6-O-isopropylidene- 3,3a,4,5,6,6a-hexahydro-1H-cyclopent[c]isoxazole, C~9~H~15~NO~4~
Gültekin, Zeynep; Frey, Wolfgang; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 279–280; doi:

data_8100636
_publ_section_title
;
Crystal structure of (3aS,4R,5S,6R,6aS)-4,5,6-trihydroxy-5,6-O-isopropylidene-
3,3a,4,5,6,6a-hexahydro-1H-cyclopent[c]isoxazole, C~9~H~15~NO~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              279
_journal_page_last               280
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C9 H15 N O4'
_chemical_formula_sum            'C9 H15 N O4'
_chemical_formula_weight         201.22
_chemical_melting_point          405.5(5)
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8078(6)
_cell_length_b                   21.2092(13)
_cell_length_c                   5.3420(4)
_cell_measurement_temperature    293(2)
_cell_volume                     997.92(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.339
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '405-406 K' was changed to '405.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8100636
Crystal structure of (1S,2R,3S,4S,5R)-7-benzyl-2,3-O-isopropylidene- 6-oxa-7-aza-bicyclo[3.2.1]octan-2,3,4-triol, C~16~H~21~NO~4~
Gültekin, Zeynep; Frey, Wolfgang; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 283–284; doi:

data_8100637
_publ_section_title
;
Crystal structure of (1S,2R,3S,4S,5R)-7-benzyl-2,3-O-isopropylidene-
6-oxa-7-aza-bicyclo[3.2.1]octan-2,3,4-triol, C~16~H~21~NO~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              283
_journal_page_last               284
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C16 H21 N O4'
_chemical_formula_sum            'C16 H21 N O4'
_chemical_formula_weight         291.34
_chemical_melting_point          399
_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                90.00
_cell_angle_beta                 93.320(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1727(8)
_cell_length_b                   5.5793(3)
_cell_length_c                   12.8757(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1518.44(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.274
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '399 K' was changed to '399' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               8100637
Crystal structure of 4-bromomethyl-acridinium bromide—chloroform (1:1), C~15~H~12~Br~2~Cl~3~N
Chiron, J.; Galy, J.-P.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 287–288; doi:

data_8100638
_publ_section_title
;
Crystal structure of 4-bromomethyl-acridinium bromide---chloroform 
(1:1), C~15~H~12~Br~2~Cl~3~N
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              287
_journal_page_last               288
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C15 H12 Br2 Cl3 N1'
_chemical_formula_sum            'C15 H12 Br2 Cl3 N'
_chemical_formula_weight         472.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.875(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.7811(4)
_cell_length_b                   9.1048(4)
_cell_length_c                   17.7633(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1699.8(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.846
_refine_diff_density_rms         0.102
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H12 Br2 Cl3 N1'
_cod_database_code               8100638
Crystal structure of 1-isopropyl-2,3,4,6-tetramethylpyridinium perchlorate, C~12~H~20~ClNO~4~
Bibila Mayaya Bisseyou, Y.; Kakou-Yao, R.; Uncuta, C.; Ebby, N.; Aycard, J. P.; Giorgi, M.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 289–291; doi:

data_8100639
_publ_section_title
;
Crystal structure of 1-isopropyl-2,3,4,6-tetramethylpyridinium perchlorate, 
C~12~H~20~ClNO~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              289
_journal_page_last               291
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C12 H20 Cl N O4'
_chemical_formula_sum            'C12 H20 Cl N O4'
_chemical_formula_weight         277.74
_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                90.0000(1)
_cell_angle_beta                 90.329(4)
_cell_angle_gamma                90.0000(1)
_cell_formula_units_Z            8
_cell_length_a                   14.8626(5)
_cell_length_b                   11.7049(8)
_cell_length_c                   16.2790(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2831.9(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.303
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H20 Cl1 N1 O4'
_cod_database_code               8100639
Crystal structure of 1,6-hexanediammonium tetra(phenylammonium) cyclohexaphosphate hexahydrate, [(C~6~H~12~(NH~3~)~2~)(C~6~H~5~NH~3~)~4~]P~6~O~18~ · 6H~2~O
Marouani, Houda; Rzaigui, Mohamed; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 277–278; doi:10.1524/ncrs.2002.217.2.277

data_8100640
_publ_section_title
;Crystal structure of 1,6-hexanediammonium tetra(phenylammonium)
 cyclohexaphosphate hexahydrate,
 [(C~6~H~12~(NH~3~)~2~)(C~6~H~5~NH~3~)~4~]P~6~O~18~ &#x00B7; 6H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              277
_journal_page_last               278
_journal_paper_doi               10.1524/ncrs.2002.217.2.277
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C30 H62 N6 O24 P6 '
_chemical_formula_structural     '[C6 H12 (NH3)2](C6 H5 NH3)4.P6O18.6H2O'
_chemical_formula_sum            'C30 H62 N6 O24 P6'
_chemical_formula_weight         1070.64
_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                111.94(2)
_cell_angle_beta                 97.06(2)
_cell_angle_gamma                94.41(2)
_cell_formula_units_Z            1
_cell_length_a                   10.082(2)
_cell_length_b                   10.637(2)
_cell_length_c                   12.262(2)
_cell_measurement_temperature    296.2
_cell_volume                     1199.8(3)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.482
_cod_depositor_comments
;
 Correcting the _geom_bond_atom_site_label_1 and _geom_bond_atom_site_label_2
 data item values to match the ones in the _atom_site_label data item.

 Antanas Vaitkus,
 2017-01-05

 The original _atom_site loop seems to have had incorrect loop tags
 since the _atom_site_refinement_flags data item values were not
 present and the _atom_site_type_symbol values were present, but
 the tag itself was missing. To correct this, the _atom_site_refinement_flags
 tag was removed and the _atom_site_type_symbol tag was added at the end of
 the loop. All values that had been previously automatically incorrectly
 changed (e. g. 'd' to 'D') were restored to their original values.

 Antanas Vaitkus,
 2017-01-05

The following automatic conversions were performed:
'_atom_site_refinement_flags' value 'd' changed to 'D' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64
times).

'_atom_site_calc_flag' value 'C' changed to 'c' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C30 H62 N6 O24 P6 '
_cod_database_code               8100640
Crystal structure of N,N'-ethylene-bis(1,3-dimethyl-5-pyrazolethiolato- iminomethyl)copper(II), C~14~H~18~CuN~6~S~2~
la Cour, A.; Toftlund, H.; Murray, K. S.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 215–216; doi:

data_8100641
_publ_section_title
;
Crystal structure of N,N'-ethylene-bis(1,3-dimethyl-5-pyrazolethiolato-
iminomethyl)copper(II), C~14~H~18~CuN~6~S~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              215
_journal_page_last               216
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C14 H18 Cu N6 S2 '
_chemical_formula_structural     'C14 H18 Cu N6 S2'
_chemical_formula_sum            'C14 H18 Cu N6 S2'
_chemical_formula_weight         398.00
_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                99.115(7)
_cell_angle_beta                 102.094(9)
_cell_angle_gamma                91.875(9)
_cell_formula_units_Z            2
_cell_length_a                   8.474(1)
_cell_length_b                   12.417(1)
_cell_length_c                   8.2077(9)
_cell_measurement_temperature    293
_cell_volume                     831.9(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.589
_cod_original_formula_sum        'C14 H18 Cu N6 S2 '
_cod_database_code               8100641
Crystal structure of di(phenathroline)di[μ-(2,3-dimethoxylbenzato- O,O')-μ-2,3-dimethoxylbenzato-O,O':O')]-di(nitrate)dineodymium (III), Nd~2~(NO~3~)~2~(C~9~H~9~O~4~)~4~(C~12~H~8~N~2~)~2~
Li, Xia; Jin, Qiong-Hua; Zou, Ying-Quan; Yu, Kai-Bei; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 292–294; doi:

data_8100642
_publ_section_title
;
Crystal structure of di(phenathroline)di[\m-(2,3-dimethoxylbenzato-
O,O')-\m-2,3-dimethoxylbenzato-O,O':O')]-di(nitrate)dineodymium
(III), Nd~2~(NO~3~)~2~(C~9~H~9~O~4~)~4~(C~12~H~8~N~2~)~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              292
_journal_page_last               294
_journal_volume                  217
_journal_year                    2002
_chemical_formula_iupac          '[Nd2(NO3)2(C9H9O4)4(C12H8N2)2]'
_chemical_formula_moiety         'C60 H52 N6 Nd2 O22'
_chemical_formula_structural     '[Nd2 (NO3)2 (C9 H9 O4)4 (C12 H8 N2)2]'
_chemical_formula_sum            'C60 H52 N6 Nd2 O22'
_chemical_formula_weight         1497.56
_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                79.270(10)
_cell_angle_beta                 74.230(10)
_cell_angle_gamma                78.640(10)
_cell_formula_units_Z            1
_cell_length_a                   10.995(2)
_cell_length_b                   11.0420(10)
_cell_length_c                   13.2020(10)
_cell_measurement_temperature    295(2)
_cell_volume                     1497.2(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.661
_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               8100642
Crystal structure of of N,N'-1,3-diamino-2-μ-propanolato-bis (salicylideneamino)-μ-pyrazolato-dicopper(II), C~20~H~22~Cu~2~N~4~O~3~
Courtney, S. C.; Murray, K. S.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 217–218; doi:

data_8100643
_publ_section_title
;
Crystal structure of of N,N'-1,3-diamino-2-\m-propanolato-bis
(salicylideneamino)-\m-pyrazolato-dicopper(II), C~20~H~22~Cu~2~N~4~O~3~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              217
_journal_page_last               218
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C20 H22 Cu2 N4 O3'
_chemical_formula_sum            'C20 H22 Cu2 N4 O3'
_chemical_formula_weight         493.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.94(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.975(2)
_cell_length_b                   19.245(2)
_cell_length_c                   10.244(2)
_cell_measurement_temperature    293
_cell_volume                     1937.0(6)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.692
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100643