LMucko/crystallography-open-database huggingface dataset:
Crystal structure of (1E,3E)-4-methylthio-2-nitro-3-phenylsulfonyl- 1-pyrrolidino-1,3-butadiene, C~15~H~18~N~2~O~4~S~2~
Bianchi, Lara; Fossa, Paolo; Maccagno, Massimo; Mugnoli, Angelo; Petrillo, Giovanni; Tavani, Cinzia; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 219–220; doi:

data_8100326
_publ_section_title
;
Crystal structure of (1E,3E)-4-methylthio-2-nitro-3-phenylsulfonyl-
1-pyrrolidino-1,3-butadiene, C~15~H~18~N~2~O~4~S~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              219
_journal_page_last               220
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C15 H18 N2 O4 S2'
_chemical_formula_sum            'C15 H18 N2 O4 S2'
_chemical_formula_weight         354.44
_chemical_melting_point          464
_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                 95.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.754(3)
_cell_length_b                   12.499(2)
_cell_length_c                   15.599(3)
_cell_measurement_temperature    294(2)
_cell_volume                     1700.1(7)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.385
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100326
Crystal structure of 1,3,3,4,6,6-hexaferrocenyl-hexa-4,5-dien-1-yne, C~66~H~54~Fe~6~
Kopacka, Holger; Bildstein, Benno; Wurst, Klaus; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 184–186; doi:

data_8100327
_publ_section_title
;
Crystal structure of 1,3,3,4,6,6-hexaferrocenyl-hexa-4,5-dien-1-yne, 
C~66~H~54~Fe~6~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              184
_journal_page_last               186
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C66 H54 Fe6'
_chemical_formula_sum            'C66 H54 Fe6'
_chemical_formula_weight         1182.19
_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                 93.054(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4201(4)
_cell_length_b                   20.0247(6)
_cell_length_c                   19.8328(3)
_cell_measurement_temperature    223(2)
_cell_volume                     4925.6(2)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.594
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100327
Crystal structure of [1R,7,7-trimethylbicyclo[2.2.1]heptan-2,3-bis (2,6-diisopropylphen-1-yl)imine]nickeldibromide]—toluene (1:1), C~34~H~48~Br~2~N~2~Ni~ ~· C~7~H~8~
Amort, Christoph; Bildstein, Benno; Wurst, Klaus; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 187–188; doi:

data_8100328
_publ_section_title
;
Crystal structure of [1R,7,7-trimethylbicyclo[2.2.1]heptan-2,3-bis
(2,6-diisopropylphen-1-yl)imine]nickeldibromide]---toluene (1:1), 
C~34~H~48~Br~2~N~2~Ni~ ~&#x00B7; C~7~H~8~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              187
_journal_page_last               188
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C41 H56 Br2 N2 Ni'
_chemical_formula_sum            'C41 H56 Br2 N2 Ni'
_chemical_formula_weight         795.41
_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                   10.121(2)
_cell_length_b                   17.115(2)
_cell_length_c                   22.835(2)
_cell_measurement_temperature    218(2)
_cell_volume                     3955.5(10)
_diffrn_ambient_temperature      218(2)
_exptl_crystal_density_diffrn    1.336
_cod_original_formula_sum        'C41 H56 Br2 N2 Ni1'
_cod_database_code               8100328
Crystal structure of monoaqua(1,10-phenanthroline-N,N')-succinatocobalt (II), Co(H~2~O)(C~12~H~8~N~2~)(C~4~H~4~O~4~)
Zheng, Yue-Qing; Kong, Zu-Ping; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 223–224; doi:

data_8100329
_publ_section_title
;
Crystal structure of monoaqua(1,10-phenanthroline-N,N')-succinatocobalt
(II), Co(H~2~O)(C~12~H~8~N~2~)(C~4~H~4~O~4~)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              223
_journal_page_last               224
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Co(H2 O)(C12H8N2)(C4 H4 O4)'
_chemical_formula_sum            'C16 H14 Co N2 O5'
_chemical_formula_weight         373.22
_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                97.650(10)
_cell_angle_beta                 106.800(10)
_cell_angle_gamma                100.570(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4990(10)
_cell_length_b                   10.2700(10)
_cell_length_c                   10.4900(10)
_cell_measurement_temperature    293(2)
_cell_volume                     745.26(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.663
_cod_database_code               8100329
Crystal structure of dipimelato-bis(1,10-phenanthroline-N,N')dilead (II) monohydrate, Pb~2~(C~12~H~8~N~2~)~2~(C~7~H~10~O~4~)~2~ · H~2~O
Zheng, Yue-Qing; Kong, Zu-Ping; Chen, Ke; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 225–226; doi:

data_8100330
_publ_section_title
;
Crystal structure of dipimelato-bis(1,10-phenanthroline-N,N')dilead
(II) monohydrate, Pb~2~(C~12~H~8~N~2~)~2~(C~7~H~10~O~4~)~2~ &#x00B7; H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              225
_journal_page_last               226
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'Pb2(phen)2(C7 H10 O4)2 .H2 O'
_chemical_formula_sum            'C19 H20 N2 O5 Pb'
_chemical_formula_weight         563.56
_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                83.50(3)
_cell_angle_beta                 82.54(3)
_cell_angle_gamma                81.94(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4880(15)
_cell_length_b                   11.543(2)
_cell_length_c                   11.742(2)
_cell_measurement_temperature    293(2)
_cell_volume                     991.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.887
_cod_database_code               8100330
Crystal structure of diaqua(2,2'-bipyridine-N,N')-sulfatomanganese (II) monohydrate, Mn(H~2~O)~2~(C~10~H~8~N~2~)(SO~4~) · H~2~O
Zheng, Yue-Qing; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 227–228; doi:

data_8100331
_publ_section_title
;
Crystal structure of diaqua(2,2'-bipyridine-N,N')-sulfatomanganese
(II) monohydrate, Mn(H~2~O)~2~(C~10~H~8~N~2~)(SO~4~) &#x00B7; H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              227
_journal_page_last               228
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     '[Mn(H2 O)2(2,2'-bpy)(SO4)] .H2 O'
_chemical_formula_sum            'C10 H14 Mn N2 O7 S'
_chemical_formula_weight         361.23
_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                 95.210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.924(3)
_cell_length_b                   6.667(2)
_cell_length_c                   20.107(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2793.3(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.718
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100331
Crystal structure of tetraaquamonosuberatonickel(II), Ni(H~2~O)~4~ (C~8~H~12~O~4~)
Zhang, Bi-Song; Zheng, Yue-Qing; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 231–232; doi:

data_8100332
_publ_section_title
;
Crystal structure of tetraaquamonosuberatonickel(II), Ni(H~2~O)~4~
(C~8~H~12~O~4~)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              231
_journal_page_last               232
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Ni(H2 O)4 (C8 H12 O4)'
_chemical_formula_sum            'C8 H20 Ni O8'
_chemical_formula_weight         302.95
_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                76.780(10)
_cell_angle_beta                 87.790(10)
_cell_angle_gamma                76.970(10)
_cell_formula_units_Z            1
_cell_length_a                   4.8740(10)
_cell_length_b                   6.3290(10)
_cell_length_c                   10.5600(10)
_cell_measurement_temperature    293(2)
_cell_volume                     308.92(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.628
_cod_original_formula_sum        'C8 H20 Ni1 O8'
_cod_database_code               8100332
Crystal structure of tetraaqua(μ-4,4'-bipyridine-N,N')zinc(II) succinate tetrahydrate, Zn(H~2~O)~4~(C~10~H~8~N~2~)(C~4~H~4~O~4~) · 4H~2~O
Zheng, Yue-Qing; Lin, Jian-Li; Jiang, Jian-Ye; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 229–230; doi:

data_8100333
_publ_section_title
;
Crystal structure of tetraaqua(\m-4,4'-bipyridine-N,N')zinc(II) 
succinate tetrahydrate, Zn(H~2~O)~4~(C~10~H~8~N~2~)(C~4~H~4~O~4~) 
&#x00B7; 4H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              229
_journal_page_last               230
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         '[Zn(H2 O)4(4,4'-bpy)](C4 H4 O4) .4H2 O'
_chemical_formula_sum            'C14 H28 N2 O12 Zn'
_chemical_formula_weight         481.75
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                79.16(3)
_cell_angle_beta                 87.80(3)
_cell_angle_gamma                71.29(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1890(14)
_cell_length_b                   7.7640(16)
_cell_length_c                   9.843(2)
_cell_measurement_temperature    293(2)
_cell_volume                     510.93(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.566
_cod_database_code               8100333
Crystal structure of 2,5-dimethylanilinium cyclohexaphosphate octahydrate, (C~8~H~12~N)~6~O~18~P~6~ · 8H~2~O
Khedhiri, Lamia; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 233–234; doi:10.1524/ncrs.2003.218.2.233

data_8100334
_publ_section_title
;
Crystal structure of 2,5-dimethylanilinium cyclohexaphosphate octahydrate, 
(C~8~H~12~N)~6~O~18~P~6~ &#x00B7; 8H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              233
_journal_page_last               234
_journal_paper_doi               10.1524/ncrs.2003.218.2.233
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         '6C8 H12 N +, O18 P6 6-, 8H2 O'
_chemical_formula_structural     '(C8 H12 N)6 O18 P6 . 8H2 O'
_chemical_formula_sum            'C48 H88 N6 O26 P6'
_chemical_formula_weight         1351.09
_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                99.82(6)
_cell_angle_beta                 98.02(2)
_cell_angle_gamma                75.96(5)
_cell_formula_units_Z            1
_cell_length_a                   10.759(3)
_cell_length_b                   10.351(9)
_cell_length_c                   15.914(6)
_cell_measurement_temperature    296
_cell_volume                     1685.2(16)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.331
_cod_depositor_comments
;
Automatic conversion scripts had previously changed
'_atom_site_refinement_flags' tag values 'd' into 'D' as recommended by
'cif_core.dic' version 2.4.1. However, manual inspection revealed that the
underlying problem was actually related to a wrong tag names inside the 
atom site loop. '_atom_site_calc_flag' tag and '_atom_site_refinement_flags' 
tag were switched after consulting the original paper.

Antanas Vaitkus,
2015-03-28
;
_cod_database_code               8100334
Crystal structure of 1,2,3,4-tetrahydro-2,6-diphenyl-3,5,7-trimethyl- 6H-pyrrolo[3,4-d]pyridazine-1,4-dione, C~21~H~19~N~3~O~2~
Kochel, Andrzej; Malinka, Wiseław; Redzicka, Aleksandra; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 235–236; doi:

data_8100335
_publ_section_title
;
Crystal structure of 1,2,3,4-tetrahydro-2,6-diphenyl-3,5,7-trimethyl- 
6H-pyrrolo[3,4-d]pyridazine-1,4-dione, C~21~H~19~N~3~O~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              235
_journal_page_last               236
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C21 H19 N3 O2'
_chemical_formula_sum            'C21 H19 N3 O2'
_chemical_formula_weight         321.37
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3845(10)
_cell_length_b                   23.2230(19)
_cell_length_c                   8.8285(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1719.0(3)
_diffrn_ambient_temperature      373(2)
_exptl_crystal_density_diffrn    1.335
_cod_depositor_comments
;
 Correcting the _chemical_formula_sum and _chemical_formula_structural data
 item values by changing them from 'C19 H19 N3 O2' to 'C21 H19 N3 O2'
 after consulting the original publication.

 Antanas Vaitkus,
 2017-09-11
;
_cod_database_code               8100335
Crystal structure of diaqua-bis[N-(2-pyridyl)carbonyl- aniline]copper (II) dinitrate, Cu(C~12~H~16~N~2~O)~2~(H~2~O)~2~(NO~3~)~2~
Ramazani, Ali; Morsali, Ali; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 237–238; doi:

data_8100336
_publ_section_title
;
Crystal structure of diaqua-bis[N-(2-pyridyl)carbonyl- aniline]copper
(II) dinitrate, Cu(C~12~H~16~N~2~O)~2~(H~2~O)~2~(NO~3~)~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              237
_journal_page_last               238
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C24 H24 Cu N4 O4 2+, (N O3 1-)2'
_chemical_formula_structural     'Cu(C12 H16 N2 O)2 (H2 O)2 (N O3)2'
_chemical_formula_sum            'C24 H24 Cu N6 O10'
_chemical_formula_weight         620.03
_chemical_melting_point          290
_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                 95.941(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4413(16)
_cell_length_b                   11.458(2)
_cell_length_c                   14.850(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1259.3(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.635
_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               8100336
Crystal structure of 1-[[(Z)-1-chloroethylidene]-amino]-ethaneiminium chloride, [CH~3~ClNCNH~2~CH~3~]Cl
Noll, Andrea; Müller, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 216–216; doi:

data_8100337
_publ_section_title
;
Crystal structure of 1-[[(Z)-1-chloroethylidene]-amino]-ethaneiminium 
chloride, [CH~3~ClNCNH~2~CH~3~]Cl
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              216
_journal_page_last               216
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C2 H3 N H2 C N C2 Cl H3'
_chemical_formula_structural     '[CH3 ClNCNH2 CH3]Cl'
_chemical_formula_sum            'C4 H8 Cl2 N2'
_chemical_formula_weight         155.03
_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                   4.828(2)
_cell_length_b                   10.497(3)
_cell_length_c                   14.830(4)
_cell_measurement_temperature    193(2)
_cell_volume                     751.6(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.352
_refine_diff_density_rms         0.083
_cod_database_code               8100337
Crystal structure of triaquabis(vanillin-O,O')nitritoerbium(III), Er(C~8~H~7~O~3~)~2~(NO~2)~(H~2~O)~3~
Feng, Yun-Long; Zhao, Guo-Liang; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 239–240; doi:

data_8100338
_publ_section_title
;
Crystal structure of triaquabis(vanillin-O,O')nitritoerbium(III), 
Er(C~8~H~7~O~3~)~2~(NO~2)~(H~2~O)~3~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              239
_journal_page_last               240
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C16 H20 Er N O11'
_chemical_formula_sum            'C16 H20 Er N O11'
_chemical_formula_weight         569.59
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7439(15)
_cell_length_b                   21.929(4)
_cell_length_c                   11.013(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1870.2(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.023
_cod_original_formula_sum        'C16 H20 Er1 N1 O11'
_cod_database_code               8100338
Crystal structure of (1-cyclopropyl-6-fluoro-7-chloro- 1,4-dihydro- 4-oxo-3-quinolinecarboxylato)chloro(2,2'-bipyridine)copper(II) dihydrate, CuCl(C~10~H~8~N~2~)(C~13~H~8~NClFO~3~) · 2H~2~O
Xie, Lin-Ming; Wanf, Guo-Ping; He, Hong-Yin; Zhu, Long-Guanu; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 245–246; doi:

data_8100339
_publ_section_title
;
Crystal structure of (1-cyclopropyl-6-fluoro-7-chloro- 1,4-dihydro-
4-oxo-3-quinolinecarboxylato)chloro(2,2'-bipyridine)copper(II) dihydrate, 
CuCl(C~10~H~8~N~2~)(C~13~H~8~NClFO~3~) &#x00B7; 2H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              245
_journal_page_last               246
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     '[CuCl(C10 H8 N2)(C13 H8 N Cl FO3)] . 2H2 O'
_chemical_formula_sum            'C23 H20 Cl2 Cu F N3 O5'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.77(3)
_cell_angle_beta                 99.10(2)
_cell_angle_gamma                98.65(2)
_cell_formula_units_Z            2
_cell_length_a                   10.329(2)
_cell_length_b                   11.417(4)
_cell_length_c                   10.225(3)
_cell_measurement_temperature    20.0
_cell_volume                     1167.6(6)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.627
_refine_ls_R_factor_obs          0.0500
_refine_ls_wR_factor_obs         0.0610
_cod_depositor_comments
;
 Correcting the _chemical_formula_sum data item value by changing it from
 'C23 H20 Cl Cu F N3 O5' to 'C23 H20 Cl2 Cu F N3 O5' after consulting the
 original publication.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_formula_sum        'C23 H20 Cl1 Cu1 F1 N3 O5'
_cod_database_code               8100339