LMucko/crystallography-open-database huggingface dataset:
Dipotassium zinc bis(dihydrogendiphosphate) dihydrate, K~2~Zn(H~2~P~2~O~7~)~2~.2H~2~O
Alaoui Tahiri, Aziz; Ouarsal, Rachid; Lachkar, Mohammed; Zavalij, Peter Y.; El Bali, Brahim; Acta Crystallographica, Section E 59 (2003) i50–i52; doi:10.1107/S1600536803005440

data_2202039
_publ_section_title
;
Dipotassium zinc bis(dihydrogendiphosphate) dihydrate,
K~2~Zn(H~2~P~2~O~7~)~2~.2H~2~O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i50
_journal_page_last               i52
_journal_paper_doi               10.1107/S1600536803005440
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K2 Zn (H2 P2 O7)2, 2H2 O'
_chemical_formula_moiety         '(K +)2, Zn 2+, (H2 O7 P2 2-)2, 2(H2 O)'
_chemical_formula_structural     'K2 Zn2 (H2 P2 O7)2 (H2 O)2'
_chemical_formula_sum            'H8 K2 O16 P4 Zn'
_chemical_formula_weight         531.51
_chemical_name_common            'potasium zinc dihydrogendiphosphate hydrate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.753(8)
_cell_angle_beta                 72.547(8)
_cell_angle_gamma                83.442(8)
_cell_formula_units_Z            1
_cell_length_a                   6.827(3)
_cell_length_b                   7.333(3)
_cell_length_c                   7.570(3)
_cell_measurement_temperature    292(2)
_cell_volume                     356.0(2)
_diffrn_ambient_temperature      292(2)
_exptl_crystal_density_diffrn    2.479
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202039
Reinvestigation of β-Li~3~TaO~4~
Douglas du Boulay; Akito Sakaguchi; Katsumi Suda; Nobuo Ishizawa; Acta Crystallographica, Section E 59 (2003) i80–i82; doi:10.1107/S1600536803009061

data_2202041
_publ_section_title
;
Reinvestigation of \b-Li~3~TaO~4~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i80
_journal_page_last               i82
_journal_paper_doi               10.1107/S1600536803009061
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Li3 Ta O4'
_chemical_formula_moiety         '(Li 1+)3, (O 2-)4, (Ta 5+)1'
_chemical_formula_sum            'Li3 O4 Ta'
_chemical_formula_weight         265.77
_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                90.00000
_cell_angle_beta                 116.869(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   8.5080(10)
_cell_length_b                   8.5160(10)
_cell_length_c                   9.3380(10)
_cell_measurement_temperature    293
_cell_volume                     603.54(13)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    5.85
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Li3 O4 Ta1'
_cod_database_code               2202041
Pr~4~Ge~3~S~12~: structure determination from high-resolution powder diffraction data
Helmholdt, Robert B.; Goubitz, Kees; Sonneveld, Ed J.; Schenk, Henk; Acta Crystallographica Section E 59 (2003) i119–i121; doi:10.1107/S1600536803015162

data_2202288
_publ_section_title
;
 Pr~4~Ge~3~S~12~: structure determination from high-resolution powder
 diffraction data
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i119
_journal_page_last               i121
_journal_paper_doi               10.1107/S1600536803015162
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Pr4 Ge3 S12'
_chemical_formula_structural     'Pr4 Ge3 S12'
_chemical_formula_sum            'Ge3 Pr4 S12'
_chemical_formula_weight         1166.18
_chemical_name_systematic        ?
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.28560(10)
_cell_length_b                   19.2856
_cell_length_c                   7.98049(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      49
_cell_measurement_theta_min      9
_cell_volume                     2570.553(16)
_computing_cell_refinement       'LSPAID (Visser, 1986)'
_computing_data_reduction        'MRIA (Zlokazov & Chernysev, 1992)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996))'
_computing_publication_material
;
VaList (Wills & Brown, 1999) and XTAL (Hall et al., 1995)
;
_computing_structure_refinement  'GSAS (Larson & Von Dreele (1985-2000))'
_diffrn_measurement_device_type  'ESRF BM16'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.65296
_diffrn_reflns_number            349
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.86
_exptl_absorpt_correction_T_max  0.0228
_exptl_absorpt_correction_T_min  0.0117
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_density_diffrn    4.52
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.5
_refine_ls_number_constraints    2
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      \s
_cod_data_source_file            br6102.cif
_cod_data_source_block           I
_cod_original_cell_volume        2570.55(2)
_cod_original_sg_symbol_Hall     'R 3 -2"C'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2202288
The sesquiselenide Yb~2~Se~3~
Assoud, Abdeljalil; Kleinke, Holger; Acta Crystallographica, Section E 59 (2003) i103–i104; doi:10.1107/S1600536803013242

data_2202290
_publ_section_title
;
The sesquiselenide Yb~2~Se~3~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i103
_journal_page_last               i104
_journal_paper_doi               10.1107/S1600536803013242
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Yb2 Se3'
_chemical_formula_structural     'Yb2 Se3'
_chemical_formula_sum            'Se3 Yb2'
_chemical_formula_weight         582.96
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   8.0183(7)
_cell_length_b                   11.2720(10)
_cell_length_c                   23.961(2)
_cell_measurement_temperature    298(2)
_cell_volume                     2165.7(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    7.152
_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_sg_symbol_H-M      'F d d d'
_cod_database_code               2202290
K~2~Zr~3~OF~12~: microwave-assisted hydrothermal synthesis and powder diffraction study
Mohamed Ali Saada; Annie Hemon-Ribaud; Vincent Maisonneuve; Leila Samia Smiri; Marc Leblanc; Acta Crystallographica, Section E 59 (2003) i131–i133; doi:10.1107/S1600536803018567

data_2202296
_publ_section_title
;
K~2~Zr~3~OF~12~: microwave-assisted hydrothermal synthesis
and powder diffraction study
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i131
_journal_page_last               i133
_journal_paper_doi               10.1107/S1600536803018567
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K2 Zr3 O F12'
_chemical_formula_structural     'K2 Zr3 O F12'
_chemical_formula_sum            'F12 K2 O Zr3'
_chemical_formula_weight         595.85
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   7.6887(3)
_cell_length_b                   7.6887(3)
_cell_length_c                   28.8700(10)
_cell_measurement_temperature    293
_cell_volume                     1478.0(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    4.016
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2202296
LiMnVO~4~
Masahiko Sugahara; Akira Yoshiasa; Takamitu Yamanaka; Humihiko Takei; Acta Crystallographica, Section E 59 (2003) i161–i163; doi:10.1107/S1600536803023742

data_2202307
_publ_section_title
;
LiMnVO~4~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i161
_journal_page_last               i163
_journal_paper_doi               10.1107/S1600536803023742
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Li1 Mn1 V1 O4'
_chemical_formula_structural     'Li Mn V O4'
_chemical_formula_sum            'Li Mn O4 V'
_chemical_formula_weight         176.82
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7640(3)
_cell_length_b                   8.7418(9)
_cell_length_c                   6.3629(3)
_cell_measurement_temperature    297
_cell_volume                     320.61(4)
_database_code_amcsd             0010414
_diffrn_ambient_temperature      297
_exptl_crystal_density_diffrn    3.6632
_cod_database_code               2202307
_amcsd_formula_title             LiMnVO4
α-Cs~2~Cr~3~O~10~
Kolitsch, Uwe; Acta Crystallographica, Section E 59 (2003) i164–i166; doi:10.1107/S1600536803026473

data_2202312
_publ_section_title
;
\a-Cs~2~Cr~3~O~10~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i164
_journal_page_last               i166
_journal_paper_doi               10.1107/S1600536803026473
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Cs2 Cr3 O10'
_chemical_formula_moiety         'Cs2 Cr3 O10'
_chemical_formula_structural     'Cs2 Cr3 O10'
_chemical_formula_sum            'Cr3 Cs2 O10'
_chemical_formula_weight         581.82
_chemical_name_common            'cesium trichromate'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.887(2)
_cell_length_b                   9.671(2)
_cell_length_c                   19.493(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2240.9(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.449
_cod_database_code               2202312
Aquatrichloroacetatotriphenyltin–1,10-phenanthroline (2/2)
Chee, Chin Fei; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica, Section E 59 (2003) m642–m643; doi:10.1107/S1600536803015939

data_2202338
_publ_section_title
;
Aquatrichloroacetatotriphenyltin--1,10-phenanthroline (2/2)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m642
_journal_page_last               m643
_journal_paper_doi               10.1107/S1600536803015939
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Sn (C2 Cl3 O2) (C6 H5)3 (H2 O), C12 H8 N2'
_chemical_formula_moiety         'C20 H17 O3 Cl3 Sn, C12 H8 N2'
_chemical_formula_sum            'C32 H25 Cl3 N2 O3 Sn'
_chemical_formula_weight         1421.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.5590(10)
_cell_angle_beta                 86.3470(10)
_cell_angle_gamma                89.4900(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1542(6)
_cell_length_b                   12.2739(7)
_cell_length_c                   14.4308(9)
_cell_measurement_temperature    168(2)
_cell_volume                     1495.4(2)
_diffrn_ambient_temperature      168(2)
_exptl_crystal_density_diffrn    1.578
_cod_duplicate_entry             2238960
_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               2202338
8-Hydroxy-(S)-3-methyl-1-oxoisochromane-5-carboxylic acid (5-carboxymellein)
Wang, Jian-Feng; Fang, Mei-Juan; Zhao, Yu-Fen; Huang, Yao-Jian; Su, Wen-Jin; Ng, Seik Weng; Acta Crystallographica, Section E: Structure Reports Online 59 (2003) m1208–m1209; doi:10.1107/s1600536803016313

data_2202343
_publ_section_title
;
 8-Hydroxy-(S)-3-methyl-1-oxoisochromane-5-carboxylic acid (5-carboxymellein)
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   8
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              m1208
_journal_page_last               m1209
_journal_paper_doi               10.1107/s1600536803016313
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C11 H10 O5'
_chemical_formula_moiety         'C11 H10 O5'
_chemical_formula_sum            'C11 H10 O5'
_chemical_formula_weight         222.19
_chemical_name_common            5-Carboxymellein
_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                 101.723(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3351(4)
_cell_length_b                   9.0510(5)
_cell_length_c                   7.4211(5)
_cell_measurement_temperature    298(2)
_cell_volume                     482.41(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.530
_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'
_cod_database_code               2202343
4'-(p-Methoxyphenyl)-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine- 3'-spiro-1''-cyclopentane-2(3H),2''-dione
Govind, M. M.; Selvanayagam, S.; Velmurugan, D.; Ravikumar, K.; Sridhar, Gowri; Raghunathan, R.; Acta Crystallographica, Section E: Structure Reports Online 59 (2003) o1438–o1440; doi:10.1107/s1600536803018890

data_2202362
_publ_section_title
;
4'-(p-Methoxyphenyl)-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-
3'-spiro-1''-cyclopentane-2(3H),2''-dione
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              o1438
_journal_page_last               o1440
_journal_paper_doi               10.1107/s1600536803018890
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C23 H24 N2 O3'
_chemical_formula_moiety         'C23 H24 N2 O3'
_chemical_formula_sum            'C23 H24 N2 O3'
_chemical_formula_weight         376.44
_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                72.2400(10)
_cell_angle_beta                 77.3660(10)
_cell_angle_gamma                77.7730(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3317(5)
_cell_length_b                   11.5470(8)
_cell_length_c                   14.1402(10)
_cell_measurement_temperature    293(2)
_cell_volume                     948.93(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.317
_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               2202362
Diaquabis(nitrato-κO)bis(4,7-dihydro-1,2,4-triazolo [1,5-a]pyrimidine-7-one-κN^3^)copper(II)
Abul-Haj, Mohammad; Quirós, Miguel; Salas, Juan M.; Acta Crystallographica, Section E: Structure Reports Online 59 (2003) m903–m905; doi:10.1107/s1600536803019974

data_2202376
_publ_section_title
;
Diaquabis(nitrato-\kO)bis(4,7-dihydro-1,2,4-triazolo
[1,5-a]pyrimidine-7-one-\kN^3^)copper(II)
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   10d
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              m903
_journal_page_last               m905
_journal_paper_doi               10.1107/s1600536803019974
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (C5 H4 N4 O)2 (NO3 )2 (H2 O )2]'
_chemical_formula_moiety         'C10 H12 Cu N10 O10'
_chemical_formula_sum            'C10 H12 Cu N10 O10'
_chemical_formula_weight         495.84
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4717(5)
_cell_length_b                   6.4247(2)
_cell_length_c                   18.4846(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1718.63(10)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.916
_cod_database_code               2202376
Guaninium dihydrogenphosphite dihydrate
Bendheif, Leulmi; Bouchouit, Karim; Benali-Cherif, Nourredine; Acta Crystallographica, Section E: Structure Reports Online 59 (2003) o1407–o1409; doi:10.1107/s1600536803017501

data_2202611
_publ_section_title
;
 Guaninium dihydrogenphosphite dihydrate
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              o1407
_journal_page_last               o1409
_journal_paper_doi               10.1107/s1600536803017501
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C5 H6 N5 O 1+, H2 O3 P 1-, 2H2 O'
_chemical_formula_moiety         'C5 H6 N5 O 1+, H2 O3 P 1-, 2H2 O'
_chemical_formula_structural     'C5 H12 N5 O6 P1'
_chemical_formula_sum            'C5 H12 N5 O6 P'
_chemical_formula_weight         269.17
_chemical_name_common            'Guaninium phosphite dihydrate'
_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                90.0
_cell_angle_beta                 98.860(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.7340(2)
_cell_length_b                   24.0450(3)
_cell_length_c                   9.5050(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1069.03(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.672
_cod_depositor_comments
;
 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.

 Antanas Vaitkus,
 2019-10-03
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C5 H12 N5 O6 P1'
_cod_database_code               2202611
1,4,8,11-Tetraazacyclodecane-1,4,8,11-tetraium bis(aquapentafluoroaluminate) dihydrate
Goreshnik, E.; Leblanc, M.; Maisonneuve, V.; Acta Crystallographica, Section E: Structure Reports Online 59 (2003) 1059–1061; doi:10.1107/S1600536803023699

data_2202619
_publ_section_title
;
 1,4,8,11-Tetraazacyclodecane-1,4,8,11-tetraium
 bis(aquapentafluoroaluminate) dihydrate
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   11
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              1059
_journal_page_last               1061
_journal_paper_doi               10.1107/S1600536803023699
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C10 H28 N4) [Al F5 (H2 O)]2, 2H2 O'
_chemical_formula_moiety         'C10 H28 N4 1+, 2Al F5 H2 O 2-, 2H2 O'
_chemical_formula_sum            'C10 H36 Al2 F10 N4 O4'
_chemical_formula_weight         520.3675
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.141(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4930(8)
_cell_length_b                   8.9320(10)
_cell_length_c                   13.434(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1011.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.709
_cod_duplicate_entry             1100118
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202619