LMucko/crystallography-open-database huggingface dataset:
Crystal structure of hexaaquacobalt(II) dibromide bis(hexamethylenetetramine) tetrahydrate, [(H~2~O)~6~Co]Br~2~ · 2(C~6~H~12~N~4~) · 4H~2~O
Hu, Mao-Lin; Jin, Zhi-Min; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 121–122; doi:

data_8100561
_publ_section_title
;
Crystal structure of hexaaquacobalt(II) dibromide bis(hexamethylenetetramine) 
tetrahydrate, [(H~2~O)~6~Co]Br~2~ &#x00B7; 2(C~6~H~12~N~4~) &#x00B7; 4H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_page_last               122
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         '[(H~2~O)~6~Co] 2Br 2[C~6~H~12~N~4~] 4[H~2~O]'
_chemical_formula_structural     '[(H2O)6 Co] 2Br 2(C6H12N4) . 4H2 O'
_chemical_formula_sum            'C12 H44 Br2 Co N8 O10'
_chemical_formula_weight         679.30
_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                 118.830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.376(3)
_cell_length_b                   18.307(5)
_cell_length_c                   9.324(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1402.1(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.609
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100561
Crystal structure of calcium doped strontium betaine chloride tetrahydrate, (C~5~NO~2~H~11~)(Ca~0.18~Sr~0.82~)Cl~2~ · 4H~2~O
Andrade, L. C. R.; Costa, M. M. R.; Paixão, J. A.; Santos, M. L.; Agostinho Moreira, J.; Chaves, M. R.; Almeida, A.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 79–80; doi:

data_8100562
_publ_section_title
;
Crystal structure of calcium doped strontium betaine chloride tetrahydrate, 
(C~5~NO~2~H~11~)(Ca~0.18~Sr~0.82~)Cl~2~ &#x00B7; 4H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              79
_journal_page_last               80
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety
'C5 N1 O2 H11, Ca0.18 Sr0.82 2+, 2 Cl 1-, 4 H2 O'
_chemical_formula_structural     '(C5 N1 O2 H11)(Ca0.18 Sr0.82)Cl2 . 4H2 O'
_chemical_formula_sum            'C5 H19 Ca0.18 Cl2 N O6 Sr0.82'
_chemical_formula_weight         339.13
_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                   6.7837(14)
_cell_length_b                   13.178(3)
_cell_length_c                   15.060(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1346.3(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.673
_cod_original_formula_sum        'C5 H19 N O6 Sr0.82 Ca0.18 Cl2'
_cod_database_code               8100562
Crystal structure of methyl 6-deoxy-6-iodo-2,3-O-isopropylidene-alpha- D-mannopyranoside, C~10~H~17~IO~5~
Hahn, Dirk Uwe; Frey, Wolfgang; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 123–124; doi:

data_8100563
_publ_section_title
;
Crystal structure of methyl 6-deoxy-6-iodo-2,3-O-isopropylidene-alpha-
D-mannopyranoside, C~10~H~17~IO~5~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              123
_journal_page_last               124
_journal_volume                  217
_journal_year                    2002
_chemical_formula_sum            'C10 H17 I O5'
_chemical_formula_weight         344.14
_chemical_melting_point          383
_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                 118.663(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3492(6)
_cell_length_b                   10.5050(9)
_cell_length_c                   8.4720(6)
_cell_measurement_temperature    293(2)
_cell_volume                     652.01(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.753
_cod_depositor_comments
;
 Adding the _chemical_formula_sum data item.

 Antanas Vaitkus,
 2017-01-27
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100563
Crystal structure of [(trimethylsilyl)-bis(dimethylaminoboryl)amino]- (trimethylsilylamino)-(dimethylamino)-borane, [(Me~3~Si)NH(BNMe~2) ~]N[B(NMe~2~)~2~](SiMe~3~)
Jäschke, Thomas; Jansen, Martin; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 95–96; doi:

data_8100564
_publ_section_title
;
Crystal structure of [(trimethylsilyl)-bis(dimethylaminoboryl)amino]-
(trimethylsilylamino)-(dimethylamino)-borane, [(Me~3~Si)NH(BNMe~2)
~]N[B(NMe~2~)~2~](SiMe~3~)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              95
_journal_page_last               96
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '[(Me3 Si)NH(BNMe2 )]N[B(NMe2 )2 ](SiMe3 )'
_chemical_formula_sum            'C12 H37 B2 N5 Si2'
_chemical_formula_weight         329.27
_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                 102.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.785(4)
_cell_length_b                   11.966(2)
_cell_length_c                   11.804(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2179.3(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.004
_refine_ls_R_factor_obs          0.0412
_refine_ls_wR_factor_obs         0.1097
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100564
Crystal structure of 5,17-di-t-butyl-25,26,27,28-tetrahydroxy-11,23- (3-oxo-pentano)-calix[4]arene hydrate, C~41~H~46~O~5~ · 0.29H~2~O
Paulus, E. F.; Boehmer, V.; O'Sullivan, P.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 141–143; doi:

data_8100565
_publ_section_title
;
Crystal structure of 5,17-di-t-butyl-25,26,27,28-tetrahydroxy-11,23-
(3-oxo-pentano)-calix[4]arene hydrate, C~41~H~46~O~5~ &#x00B7; 0.29H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              141
_journal_page_last               143
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C41 H46 O5  H2 O'
_chemical_formula_structural     '(C41 H46 O5) .  H2 O'
_chemical_formula_sum            'C41 H48 O6'
_chemical_formula_weight         636.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.350(3)
_cell_length_b                   18.189(4)
_cell_length_c                   14.842(3)
_cell_measurement_temperature    293(1)
_cell_volume                     3592.7(13)
_diffrn_ambient_temperature      293(1)
_exptl_crystal_density_diffrn    1.177
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100565
Crystal structure of 9-hydroxy-8-[1-(4-methylsulfanylbenzyloxyimino)- butyl]-6-oxa-spiro[4.5]dec-8-en-7-one, C~20~H~27~NO~4~S
Liepa, A. J.; Hofmann, A.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 89–90; doi:

data_8100566
_publ_section_title
;
Crystal structure of 9-hydroxy-8-[1-(4-methylsulfanylbenzyloxyimino)-
butyl]-6-oxa-spiro[4.5]dec-8-en-7-one, C~20~H~27~NO~4~S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              89
_journal_page_last               90
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C20 H27 N O5 S '
_chemical_formula_structural     'C20 H27 N O5 S '
_chemical_formula_sum            'C20 H27 N O5 S'
_chemical_formula_weight         389.50
_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
_cell_angle_beta                 113.96(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.262(2)
_cell_length_b                   12.391(1)
_cell_length_c                   14.550(1)
_cell_measurement_temperature    293
_cell_volume                     2020.2(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.281
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H27 N O5 S '
_cod_database_code               8100566
Crystal structure of tetrachloro(metformin)platinum(IV)—dimethylformamide (1:2), C~4~N~5~H~11~PtCl~4~ · 2(CH3)~2~NCHO
Tomas, A.; Morgant, G.; Nguyen-Huy, D.; Lemoine, P.; Viossat, B.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 131–132; doi:

data_8100567
_publ_section_title
;
Crystal structure of tetrachloro(metformin)platinum(IV)---dimethylformamide 
(1:2), C~4~N~5~H~11~PtCl~4~ &#x00B7; 2(CH3)~2~NCHO
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              131
_journal_page_last               132
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C10 H25 Cl4 N7 O2 Pt'
_chemical_formula_structural     'C10 H25 Cl4 N7 O2 Pt'
_chemical_formula_sum            'C10 H25 Cl4 N7 O2 Pt'
_chemical_formula_weight         612.26
_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                83.81(5)
_cell_angle_beta                 72.36(3)
_cell_angle_gamma                80.86(4)
_cell_formula_units_Z            2
_cell_length_a                   9.339(3)
_cell_length_b                   9.589(5)
_cell_length_c                   12.199(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1025.8(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_meas      1.97
_cod_database_code               8100567
Crystal structure of copper(II)tetracyanamide dichloride, Cu(NCNH~2~) ~4~Cl~2~
Dronskowski, Richard; Liu, Xiaohui; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 118–118; doi:

data_8100568
_publ_section_title
;
Crystal structure of copper(II)tetracyanamide dichloride, Cu(NCNH~2~)
~4~Cl~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              118
_journal_page_last               118
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'Cu(NCNH2)4 Cl2'
_chemical_formula_sum            'C4 H8 Cl2 Cu N8'
_chemical_formula_weight         302.62
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   12.4426(15)
_cell_length_b                   12.4426(15)
_cell_length_c                   12.4426(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1926.3(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.565
_cod_database_code               8100568
Crystal structure of di-mu(N,S)-thiocyanato-bis[(N-benzylideneaniline- C^2^,N)palladium(II)], [Pd(C~6~H~4~CH=NC~6~H~5~)(mu-SCN)]~2~
Santana, Anderson M.; de Godoy-Netto, Adelino V.; de Almeida, Eduardo T.; Mauro, Antonio E.; Souza, Jr, Jaime; Santos, R. H. A.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 147–148; doi:

data_8100569
_publ_section_title
;
Crystal structure of di-mu(N,S)-thiocyanato-bis[(N-benzylideneaniline-
C^2^,N)palladium(II)], [Pd(C~6~H~4~CH=NC~6~H~5~)(mu-SCN)]~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              147
_journal_page_last               148
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C28 H20 N4 Pd2 S2'
_chemical_formula_structural     '[Pd(C6 H4 CH=NC6 H5)(\m-SCN)]2'
_chemical_formula_sum            'C28 H20 N4 Pd2 S2'
_chemical_formula_weight         689.4
_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                 106.228(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3248(10)
_cell_length_b                   13.5295(10)
_cell_length_c                   17.9254(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2637.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.736
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100569
Crystal structure of (1-hydroxy-1-phosphono-pentyl)-phosphonic acid dimethyl ammonium salt, C~7~H~21~NO~7~P~2~, and of (1,8- dihydroxy- 1,8,8-tris-phosphono-octyl)-phosphonic acid bis-dimethylammonium salt tetra-hydrate, C~12~H~36~N~2~O~14~P~4~ · 4H~2~O, evidence for trapped alcaline species by bisphosphonic and tetraphosphonic acids in the crystalline state
Neuman, Alain; Coindet-Benramdane, Mounia; Gillier, Hélene; Leroux, Yves; ElManouni, Driss; Prangé, Thierry; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 154–156; doi:

data_8100570
_publ_section_title
;
Crystal structure of (1-hydroxy-1-phosphono-pentyl)-phosphonic acid 
dimethyl ammonium salt, C~7~H~21~NO~7~P~2~, and of (1,8- dihydroxy-
1,8,8-tris-phosphono-octyl)-phosphonic acid bis-dimethylammonium salt 
tetra-hydrate, C~12~H~36~N~2~O~14~P~4~ &#x00B7; 4H~2~O, evidence for trapped 
alcaline species by bisphosphonic and tetraphosphonic acids in the 
crystalline state
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              154
_journal_page_last               156
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C7 H20 N O7 P2'
_chemical_formula_sum            'C7 H20 N O7 P2'
_chemical_formula_weight         292.18
_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                92.07(10)
_cell_angle_beta                 95.90(10)
_cell_angle_gamma                110.45(10)
_cell_formula_units_Z            2
_cell_length_a                   11.404(2)
_cell_length_b                   10.426(2)
_cell_length_c                   6.199(2)
_cell_measurement_temperature    291(2)
_cell_volume                     684.9(3)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    1.417
_cod_database_code               8100570
Crystal structure of (1-hydroxy-1-phosphono-pentyl)-phosphonic acid dimethyl ammonium salt, C~7~H~21~NO~7~P~2~, and of (1,8- dihydroxy- 1,8,8-tris-phosphono-octyl)-phosphonic acid bis-dimethylammonium salt tetra-hydrate, C~12~H~36~N~2~O~14~P~4~ · 4H~2~O, evidence for trapped alcaline species by bisphosphonic and tetraphosphonic acids in the crystalline state
Neuman, Alain; Coindet-Benramdane, Mounia; Gillier, Hélene; Leroux, Yves; El Manouni, Driss; Prangé, Thierry; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 154–156; doi:

data_8100571
_publ_section_title
;
Crystal structure of (1-hydroxy-1-phosphono-pentyl)-phosphonic acid 
dimethyl ammonium salt, C~7~H~21~NO~7~P~2~, and of (1,8- dihydroxy-
1,8,8-tris-phosphono-octyl)-phosphonic acid bis-dimethylammonium salt 
tetra-hydrate, C~12~H~36~N~2~O~14~P~4~ &#x00B7; 4H~2~O, evidence for trapped 
alcaline species by bisphosphonic and tetraphosphonic acids in the 
crystalline state
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              154
_journal_page_last               156
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C12 H32 N2 O14 P4'
_chemical_formula_sum            'C12 H44 N2 O18 P4'
_chemical_formula_weight         628.37
_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                98.43(10)
_cell_angle_beta                 104.90(10)
_cell_angle_gamma                106.58(10)
_cell_formula_units_Z            1
_cell_length_a                   10.052(2)
_cell_length_b                   9.336(2)
_cell_length_c                   8.289(2)
_cell_measurement_temperature    291(2)
_cell_volume                     699.8(3)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    1.491
_cod_database_code               8100571
Crystal structure of 1,4-bis(tosyl)-1,4-diazacycloheptane-6-amine, C~19~H~25~N~3~O~4~S~2~
Romba, J.; Steinhauser, S.; Hegetschweiler, K.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 133–134; doi:

data_8100572
_publ_section_title
;
Crystal structure of 1,4-bis(tosyl)-1,4-diazacycloheptane-6-amine, 
C~19~H~25~N~3~O~4~S~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              133
_journal_page_last               134
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C19 H25 N3 O4 S2'
_chemical_formula_sum            'C19 H25 N3 O4 S2'
_chemical_formula_weight         423.54
_chemical_name_systematic
;
 1,4-bis(tosyl)-1,4-diazacycloheptane-6-amine
;
_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                   6.3960(10)
_cell_length_b                   10.661(2)
_cell_length_c                   30.430(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2075.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.356
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-09-03

 Adding the _chemical_name_systematic data item.

 Antanas Vaitkus,
 20185-08-30
;
_cod_database_code               8100572
Crystal structure of 6-azido-1,4-bis(tosyl)-1,4-diazepane—DMSO (1:1), C~19~H~23~N~5~O~4~S~2~ · C~2~H~6~OS
Romba, J.; Steinhauser, S.; Hegetschweiler, K.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 135–136; doi:

data_8100573
_publ_section_title
;
Crystal structure of 6-azido-1,4-bis(tosyl)-1,4-diazepane---DMSO 
(1:1), C~19~H~23~N~5~O~4~S~2~ &#x00B7; C~2~H~6~OS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               136
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C19 H23 N5 O4 S2) (C2H6OS)'
_chemical_formula_sum            'C21 H29 N5 O5 S3'
_chemical_formula_weight         527.67
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.682(2)
_cell_length_b                   21.926(4)
_cell_length_c                   10.668(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2604.6(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.346
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               8100573
Crystal structure of N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)- 4H-1,2,4-triazol-4-yl]phenyl-N,N-dimethylamine hydrate, C~16~H~19~N~5~S~2~ · 0.5H~2~O
Ramazani, Ali; Morsali, Ali; Fahimeh, Jamali; Gouranlou, Farideh; Jalilian, Amir Reza; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 74–76; doi:

data_8100574
_publ_section_title
;
Crystal structure of N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)-
4H-1,2,4-triazol-4-yl]phenyl-N,N-dimethylamine hydrate, C~16~H~19~N~5~S~2~ 
&#x00B7; 0.5H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              74
_journal_page_last               76
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C16 H19 N5 S2, 0.50(H2 O)'
_chemical_formula_sum            'C16 H20 N5 O0.5 S2'
_chemical_formula_weight         354.49
_chemical_melting_point          125
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.055(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.4026(9)
_cell_length_b                   27.386(3)
_cell_length_c                   15.0107(17)
_cell_measurement_temperature    110(2)
_cell_volume                     3449.3(7)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.365
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H20 N5 O0.50 S2'
_cod_database_code               8100574