LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 4-aminopyrimidine, C~4~H~5~N~3~
Van Meervelt, Luc; Uytterhoeven, Koen; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 481–482; doi:

data_8100435
_publ_section_title
;
Crystal structure of 4-aminopyrimidine, C~4~H~5~N~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              481
_journal_page_last               482
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C4 H5 N3'
_chemical_formula_structural     'C4 H5 N3'
_chemical_formula_sum            'C4 H5 N3'
_chemical_formula_weight         95.11
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.983(2)
_cell_length_b                   12.287(3)
_cell_length_c                   14.052(3)
_cell_measurement_temperature    289(2)
_cell_volume                     1896.3(7)
_diffrn_ambient_temperature      289(2)
_exptl_crystal_density_diffrn    1.333
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8100435
Crystal structure of di(2,2'-bipyridine)tetra(μ-3-methoxyl- benzoato-O,O')di(3-methoxybenzoato)diterbium(III), Tb~2~(C~8~H~7~O~3~) ~6~(C~10~H~8~N~2~)~2~
Li, Xia; Zou, Ying-Quan; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 445–447; doi:

data_8100436
_publ_section_title
;
Crystal structure of di(2,2'-bipyridine)tetra(\m-3-methoxyl- 
benzoato-O,O')di(3-methoxybenzoato)diterbium(III), Tb~2~(C~8~H~7~O~3~)
~6~(C~10~H~8~N~2~)~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              445
_journal_page_last               447
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C68 H58 N4 O18 Tb2'
_chemical_formula_sum            'C68 H58 N4 O18 Tb2'
_chemical_formula_weight         1537.02
_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                 100.554(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.582(4)
_cell_length_b                   16.149(5)
_cell_length_c                   18.821(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3161.9(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.614
_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               8100436
Crystal structure of (1R*,2S*,5S*,6S*,7R*)-6-(3,5-dinitro-benzoyloxy) methyl-2,7-dimethyl-tricyclo [5.2.2.0^1,5^]undec-8-ene, C~21~H~24~N~2~O~6~
Euler, H.; Kirfel, A.; Valder, C.; Neugebauer, M.; Meier, M.; Braun, N. A.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 471–472; doi:

data_8100437
_publ_section_title
;
Crystal structure of (1R*,2S*,5S*,6S*,7R*)-6-(3,5-dinitro-benzoyloxy)
methyl-2,7-dimethyl-tricyclo [5.2.2.0^1,5^]undec-8-ene, C~21~H~24~N~2~O~6~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              471
_journal_page_last               472
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C21 H24 N2 O6'
_chemical_formula_sum            'C21 H24 N2 O6'
_chemical_formula_weight         400.43
_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(4)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(4)
_cell_formula_units_Z            4
_cell_length_a                   6.285(2)
_cell_length_b                   9.044(4)
_cell_length_c                   35.52(2)
_cell_measurement_temperature    295(2)
_cell_volume                     2019.2(16)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.317
_cod_database_code               8100437
Crystal structure of di(μ-3,5-dinitrobenzoato-O,O')di(μ-3,5- dinitrobenzoato-O,O:O')di(3,5-dinitrobenzoato-O,O')di(1,10-phenanthroline- N,N')diterbium(III), Tb~2~(C~12~H~8~N~2~)~2~(C~7~H~3~N~2~O~6~)~6~
Hu, Mao-Lin; Xiao, Hong-Ping; Li, Xin-Hua; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 491–493; doi:

data_8100438
_publ_section_title
;
Crystal structure of di(\m-3,5-dinitrobenzoato-O,O')di(\m-3,5-
dinitrobenzoato-O,O:O')di(3,5-dinitrobenzoato-O,O')di(1,10-phenanthroline-
N,N')diterbium(III), Tb~2~(C~12~H~8~N~2~)~2~(C~7~H~3~N~2~O~6~)~6~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              491
_journal_page_last               493
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         Tb2(C12H8N2)2(C7H3N2O6)6
_chemical_formula_structural     'Tb2 (C12 H8 N2)2 (C7 H3 N2 O6)6'
_chemical_formula_sum            'C66 H34 N16 O36 Tb2'
_chemical_formula_weight         1944.94
_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                104.086(7)
_cell_angle_beta                 113.774(7)
_cell_angle_gamma                100.425(7)
_cell_formula_units_Z            1
_cell_length_a                   12.027(7)
_cell_length_b                   12.908(7)
_cell_length_c                   13.210(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1728.1(16)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.869
_cod_database_code               8100438
Crystal structure of dimethylamido-hexahydro-2-azepinato-bis [2-(trimethylsilylamino)-4-methyl-pyridinato]-titanium(IV), C~26~H~46~N~6~OSi~2~Ti
Kempe, Rhett; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 467–468; doi:

data_8100439
_publ_section_title
;
Crystal structure of dimethylamido-hexahydro-2-azepinato-bis
[2-(trimethylsilylamino)-4-methyl-pyridinato]-titanium(IV), 
C~26~H~46~N~6~OSi~2~Ti
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              467
_journal_page_last               468
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C26 H46 N6 O Si2 Ti'
_chemical_formula_weight         562.77
_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                91.820(14)
_cell_angle_beta                 102.600(15)
_cell_angle_gamma                112.81(2)
_cell_formula_units_Z            2
_cell_length_a                   10.178(2)
_cell_length_b                   10.906(2)
_cell_length_c                   16.254(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1609.4(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.161
_refine_ls_R_factor_obs          0.0457
_refine_ls_wR_factor_obs         0.1157
_cod_database_code               8100439
Crystal structure of cis-bis(N,N-dimethyl-N'-4-chlorobenzoylthioureato) palladium(II), Pd(C~10~H~10~ClN~2~OS)~2~
Arslan, Hakan; VanDerveer, Donald; Emen, Fatih; Külcü, Nevzat; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 479–480; doi:

data_8100440
_publ_section_title
;
Crystal structure of cis-bis(N,N-dimethyl-N'-4-chlorobenzoylthioureato)
palladium(II), Pd(C~10~H~10~ClN~2~OS)~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              479
_journal_page_last               480
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C20 H20 Cl2 N4 O2 Pd S2'
_chemical_formula_structural     'Pd(C10 H10 Cl N2 O S)2'
_chemical_formula_sum            'C20 H20 Cl2 N4 O2 Pd S2'
_chemical_formula_weight         589.82
_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                 97.170(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.323(4)
_cell_length_b                   8.629(3)
_cell_length_c                   21.212(7)
_cell_measurement_temperature    193(2)
_cell_volume                     2238.0(13)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.751
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H20 Cl2 N4 O2 Pd1 S2'
_cod_database_code               8100440
Crystal structure of catena-poly{[tetra[μ-(benzoato-O,O')]-dicopper (II)]-μ-2-N,N'-(4,4''-bi-3,5-dimethylpyrazolate)} hydrate, [Cu~2~(O~2~CC~6~H~5~)~4~(C~10~N~4~H~14~)] · H~2~O
Huang, Hui; Jin, Qiong-Hua; Yu, Shu-Yan; Ma, Hong-Wei; Li, Sheng-Hui; Huang, Hai-Ping; Yu, Kai-Bei; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 443–444; doi:

data_8100441
_publ_section_title
;
Crystal structure of catena-poly{[tetra[\m-(benzoato-O,O')]-dicopper
(II)]-\m-2-N,N'-(4,4''-bi-3,5-dimethylpyrazolate)} hydrate, 
[Cu~2~(O~2~CC~6~H~5~)~4~(C~10~N~4~H~14~)] &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              443
_journal_page_last               444
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C38 H36 Cu2 N4 O9'
_chemical_formula_structural     '[Cu2 (O2 C C6 H5)4 (C10 N4 H14)].H2O'
_chemical_formula_sum            'C38 H36 Cu2 N4 O9'
_chemical_formula_weight         819.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.76(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.336(4)
_cell_length_b                   19.494(4)
_cell_length_c                   11.389(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3725.8(14)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.461
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100441
Crystal structure of tris(N-(n-butyl)-4-methoxy-2-hydroxybenzaldimine)- tris(nitrato)lanthanum(III), La(C~12~H~17~NO~2~)3(NO~3~)~3~
Van Meervelt, Luc; Uytterhoeven, Koen; Van Deun, Rik; Binnemans, Koen; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 488–490; doi:

data_8100442
_publ_section_title
;
Crystal structure of tris(N-(n-butyl)-4-methoxy-2-hydroxybenzaldimine)-
tris(nitrato)lanthanum(III), La(C~12~H~17~NO~2~)3(NO~3~)~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              488
_journal_page_last               490
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C36 H51 La N6 O15'
_chemical_formula_structural     'La(LH)3 (N O3)3'
_chemical_formula_sum            'C36 H51 La N6 O15'
_chemical_formula_weight         946.74
_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                98.50(2)
_cell_angle_beta                 98.870(10)
_cell_angle_gamma                92.52(2)
_cell_formula_units_Z            2
_cell_length_a                   11.455(2)
_cell_length_b                   13.859(3)
_cell_length_c                   14.101(4)
_cell_measurement_temperature    289(2)
_cell_volume                     2182.4(9)
_diffrn_ambient_temperature      289(2)
_exptl_crystal_density_diffrn    1.441
_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               8100442
Crystal structure of bis[2-(benzylamino)-6-methylpyridinato]-bis(hexahydro- 2-azepinato)zirconium(IV), C~38~H~46~N~6~O~2~Zr
Kempe, Rhett; Hillebrand, Gerhard; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 464–466; doi:

data_8100443
_publ_section_title
;
Crystal structure of bis[2-(benzylamino)-6-methylpyridinato]-bis(hexahydro-
2-azepinato)zirconium(IV), C~38~H~46~N~6~O~2~Zr
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              464
_journal_page_last               466
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C38 H46 N6 O2 Zr'
_chemical_formula_sum            'C38 H46 N6 O2 Zr'
_chemical_formula_weight         710.03
_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                 106.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.575(3)
_cell_length_b                   15.903(3)
_cell_length_c                   17.404(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3595.9(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.312
_refine_ls_R_factor_obs          0.0463
_refine_ls_wR_factor_obs         0.1145
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100443
Crystal structure of 9-benzyl-6-ethoxy-7-ethyl-2-phenyl-7,9-dihydropurin- 8-one, C~22~H~22~N~4~O~2~
Euler, H.; Kirfel, A.; Bauer, A.; Müller, C.E.; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 473–474; doi:

data_8100444
_publ_section_title
;
Crystal structure of 9-benzyl-6-ethoxy-7-ethyl-2-phenyl-7,9-dihydropurin-
8-one, C~22~H~22~N~4~O~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               474
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C22 H22 N4 O2'
_chemical_formula_weight         374.44
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00(4)
_cell_angle_beta                 97.75(3)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            8
_cell_length_a                   22.442(11)
_cell_length_b                   7.878(2)
_cell_length_c                   23.295(6)
_cell_measurement_temperature    295(2)
_cell_volume                     4081(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.219
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100444
Crystal structure of 2-acetonyl-5-benzyl-4,6-dimethoxy-5-nitro-2,5- dihydropyrimidine, C~16~H~19~N~3~O~5~ 483
Van Meervelt, Luc; Uytterhoeven, Koen; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 483–484; doi:

data_8100445
_publ_section_title
;
Crystal structure of 2-acetonyl-5-benzyl-4,6-dimethoxy-5-nitro-2,5-
dihydropyrimidine, C~16~H~19~N~3~O~5~ 483
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              483
_journal_page_last               484
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C16 H19 N3 O5'
_chemical_formula_sum            'C16 H19 N3 O5'
_chemical_formula_weight         333.34
_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                 95.83(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0100(10)
_cell_length_b                   11.8770(10)
_cell_length_c                   12.1100(10)
_cell_measurement_temperature    289(2)
_cell_volume                     1718.5(3)
_diffrn_ambient_temperature      289(2)
_exptl_crystal_density_diffrn    1.288
_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               8100445
Crystal structure of diethylenetriaminesilver(I) perchlorate, Ag(C~4~H~13~N~3~)(ClO~4~)
Zhu, Hai-Liang; Shao, Si-Chang; Ma, Ji-Long; Qiu, Xiao-Yang; Yang, Song; Sun, Lin; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 499–500; doi:

data_8100446
_publ_section_title
;
Crystal structure of diethylenetriaminesilver(I) perchlorate, 
Ag(C~4~H~13~N~3~)(ClO~4~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              499
_journal_page_last               500
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C4 H13 Ag N3, Cl O4'
_chemical_formula_structural     'Ag(C4 H13 N3) (Cl O4)'
_chemical_formula_sum            'C4 H13 Ag Cl N3 O4'
_chemical_formula_weight         310.49
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.730(7)
_cell_length_b                   7.162(3)
_cell_length_c                   15.891(7)
_cell_measurement_temperature    298(2)
_cell_volume                     2017.7(14)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.044
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C4 H13 Ag1 Cl1 N3 O4'
_cod_database_code               8100446
Crystal structure of hexaaquanickel(II) dinitrate hexamethylenetetramine hydrate (1:2:4), Ni(H~2~O)~6~(NO~3~)~2~ · (C~6~H~12~N~4~)~2~ · 4H~2~O
Ma, Ji-Long; Shao, Si-Chang; Qiu, Xiao-Yang; Yang, Song; Sun, Lin; Zhu, Hai-Liang; Zeitschrift für Kristallographie - New Crystal Structures 218 (2003) 501–502; doi:

data_8100447
_publ_section_title
;
Crystal structure of hexaaquanickel(II) dinitrate hexamethylenetetramine 
hydrate (1:2:4), 
Ni(H~2~O)~6~(NO~3~)~2~ &#x00B7; (C~6~H~12~N~4~)~2~ &#x00B7; 4H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              501
_journal_page_last               502
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'Ni(H2 O)~6~, 2(C6 H12 N4), 2N O3, 4H2 O)'
_chemical_formula_structural     'Ni(H2 O)6 (NO3)2 (C6 H12 N4)2 &#x00B7; 4 H2 O'
_chemical_formula_sum            'C12 H44 N10 Ni O16'
_chemical_formula_weight         643.28
_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                87.635(15)
_cell_angle_beta                 75.592(15)
_cell_angle_gamma                61.109(14)
_cell_formula_units_Z            1
_cell_length_a                   9.061(10)
_cell_length_b                   9.321(10)
_cell_length_c                   9.672(10)
_cell_measurement_temperature    298(2)
_cell_volume                     689.7(13)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.549
_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        'C12 H44 N10 Ni1 O16'
_cod_database_code               8100447