LMucko/crystallography-open-database huggingface dataset:
Structure of dimeric lithium 2,6-di-<i>tert</i>-butylphenoxide–diethyl ether (1/1)
Kociok-Köhn, G.; Pickardt, J.; Schumann, H.; Acta Crystallographica Section C 47 (1991) 2649–2651; doi:10.1107/S0108270191007783

data_2000151
_publ_section_title
;
 Structure of dimeric lithium
 2,6-di-<i>tert</i>-butylphenoxide--diethyl ether (1/1)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2649
_journal_page_last               2651
_journal_paper_doi               10.1107/S0108270191007783
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C28 H42 O2,C8 H20 O2,Li1'
_chemical_formula_sum            'C36 H62 Li2 O4'
_chemical_formula_weight         572.77
_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                99.92(6)
_cell_angle_beta                 113.39(5)
_cell_angle_gamma                68.31(7)
_cell_formula_units_Z            1
_cell_length_a                   10.188(8)
_cell_length_b                   11.202(9)
_cell_length_c                   9.220(5)
_cell_volume                     897.0(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.035
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_F_000             316
_cod_data_source_file            mu0264.cif
_cod_data_source_block           mu0264a
_cod_original_cell_volume        897.02
_cod_database_code               2000151
Structure of <i>catena</i>-poly{bis(1,1,1-trifluoro-2,4-pentanedionato-κ^2^<i>O</i>,<i>O</i>')copper-μ-[(4,4'-bipyridine)-κ<i>N</i>:κ<i>N</i>']}
Yu, K.-B.; Gou, S.-H.; You, X.-Z.; Xu, Z.; Acta Crystallographica Section C 47 (1991) 2653–2654; doi:10.1107/S0108270191007928

data_2000152
_publ_section_title
;Structure of
 <i>catena</i>-poly{bis(1,1,1-trifluoro-2,4-pentanedionato-\k^2^<i>O</i>,<i>O</i>')copper-\m-[(4,4'-bipyridine)-\k<i>N</i>:\k<i>N</i>']}
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2653
_journal_page_last               2654
_journal_paper_doi               10.1107/S0108270191007928
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         '2(C5 H4 F3 O2),C10 H8 N2,Cu1'
_chemical_formula_sum            'C20 H16 Cu F6 N2 O4'
_chemical_formula_weight         525.55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.3790(10)
_cell_length_b                   8.3790(10)
_cell_length_c                   15.832(4)
_cell_volume                     1111.5(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.059
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             530
_cod_data_source_file            li0072.cif
_cod_data_source_block           li0072a
_cod_original_cell_volume        1111.6(4)
_cod_original_formula_sum        'C20 H16 Cu1 F6 N2 O4'
_cod_database_code               2000152
Structure of pentaaqua(glycine)nickel(II) sulfate monohydrate
Peterková, J.; Podlahová, J.; Loub, J.; Mička, Z.; Acta Crystallographica Section C 47 (1991) 2664–2666; doi:10.1107/S0108270191006625

data_2000153
_publ_section_title
;
 Structure of pentaaqua(glycine)nickel(II) sulfate monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2664
_journal_page_last               2666
_journal_paper_doi               10.1107/S0108270191006625
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C2 H15 N1 Ni1 O7,O4 S1,H2 O1'
_chemical_formula_sum            'C2 H17 N Ni O12 S'
_chemical_formula_weight         337.9
_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                 97.920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7260(10)
_cell_length_b                   12.302(2)
_cell_length_c                   17.010(2)
_cell_volume                     1186.8(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.83
_exptl_crystal_density_diffrn    1.8720(10)
_exptl_crystal_density_meas      1.88(2)
_exptl_crystal_F_000             704
_cod_data_source_file            ab0219.cif
_cod_data_source_block           ab0219a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        1198.0(10)
_cod_original_formula_sum        'C2 H17 N1 Ni1 O12 S1'
_cod_database_code               2000153
Structure of 6,13-bis(butylthio)-5,12-dioxa-6,13-dithioxo-6a,7,13a,14-tetraaza-6,13-diphosphadibenz[<i>a</i>,<i>h</i>]anthracene
Wang, J.-L.; Sun, M.; Miao, F. M.; Chen, Q.-J.; Jin, S.-J.; Acta Crystallographica Section C 47 (1991) 2676–2677; doi:10.1107/S010827019100639X

data_2000154
_publ_section_title
;Structure of
 6,13-bis(butylthio)-5,12-dioxa-6,13-dithioxo-6a,7,13a,14-tetraaza-6,13-diphosphadibenz[<i>a</i>,<i>h</i>]anthracene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2676
_journal_page_last               2677
_journal_paper_doi               10.1107/S010827019100639X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C22 H26 N4 O2 P2 S4'
_chemical_formula_weight         586.68
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.48(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.941(5)
_cell_length_b                   7.0500(10)
_cell_length_c                   24.832(4)
_cell_volume                     2615.6(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.4963
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             1184
_cod_data_source_file            ab0216.cif
_cod_data_source_block           ab0216a
_cod_depositor_comments
;

The H-M spacegroup name 'A 1 1 2/a' in the original CIF seems to be
wrong, it is incompatible with the 'b axis unique' comment. The b axis
unique simbol should be 'A 1 2/a 1'. Encifer shows better packing when
H-M symbol is changed to 'A 1 2/a 1'

Saulius Gra\<zulis

;
_cod_original_cell_volume        2616(2)
_cod_original_sg_symbol_H-M      'A 1 1 2/a {non-std setting; b axis unique}'
_cod_database_code               2000154
Structures of two DNA minor-groove binders, based on pyrrolo[2,1-<i>c</i>][1,4]benzodiazepines
Neidle, S.; Webster, G. D.; Jones, G. B.; Thurston, D. E.; Acta Crystallographica Section C 47 (1991) 2678–2680; doi:10.1107/S0108270191005966

data_2000155
_publ_section_title
;
 Structures of two DNA minor-groove binders, based on
 pyrrolo[2,1-<i>c</i>][1,4]benzodiazepines
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2678
_journal_page_last               2680
_journal_paper_doi               10.1107/S0108270191005966
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C12 H12 N2 O2, 2(H2 O)'
_chemical_formula_sum            'C12 H16 N2 O4'
_chemical_formula_weight         216.24
_chemical_name_systematic
'(11aS)-1,2,3,10,11,11a-Hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.717(2)
_cell_length_b                   6.9270(10)
_cell_length_c                   10.950(2)
_cell_volume                     608.6(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.636
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_F_000             228
_cod_data_source_file            li0076.cif
_cod_data_source_block           li0076a
_cod_depositor_comments
;
 Adding the _chemical_formula_moiety data item and updating the
 _chemical_formula_sum data item value to include the two water
 molecules.

 Antanas Vaitkus,
 2018-01-30

  Adding the _atom_site_type_symbol data item to prevent confusion
  between single-letter and two-letter atom type symbols.

  Andrius Merkys
  2013-10-14
;
_cod_original_cell_volume        608.6
_cod_database_code               2000155
Structures of two DNA minor-groove binders, based on pyrrolo[2,1-<i>c</i>][1,4]benzodiazepines
Neidle, S.; Webster, G. D.; Jones, G. B.; Thurston, D. E.; Acta Crystallographica Section C 47 (1991) 2678–2680; doi:10.1107/S0108270191005966

data_2000156
_publ_section_title
;
 Structures of two DNA minor-groove binders, based on
 pyrrolo[2,1-<i>c</i>][1,4]benzodiazepines
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2678
_journal_page_last               2680
_journal_paper_doi               10.1107/S0108270191005966
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C17 H18 N2 O7'
_chemical_formula_weight         362.14
_chemical_name_systematic
(2R,11aS)-2,8-Diacetoxy-7-methoxy-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6330(10)
_cell_length_b                   13.435(2)
_cell_length_c                   19.246(2)
_cell_volume                     1715.1(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.922
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_F_000             760
_cod_data_source_file            li0076.cif
_cod_data_source_block           li0076b
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08
;
_cod_original_cell_volume        1714.9
_cod_database_code               2000156
Structure of (±)-<i>exo</i>-6-methyl-<i>endo</i>-6-nitrobicyclo[2.2.1]heptan-<i>exo</i>-2-ol
Michael, J. P.; Maqutu, T. L.; Denner, L.; Acta Crystallographica Section C 47 (1991) 2680–2682; doi:10.1107/S010827019100793X

data_2000157
_publ_section_title
;Structure of
 (+-)-<i>exo</i>-6-methyl-<i>endo</i>-6-nitrobicyclo[2.2.1]heptan-<i>exo</i>-2-ol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2680
_journal_page_last               2682
_journal_paper_doi               10.1107/S010827019100793X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C8 H13 N O3'
_chemical_formula_weight         171.20
_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
_cell_angle_beta                 114.65(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   27.89(2)
_cell_length_b                   6.327(2)
_cell_length_c                   22.040(10)
_cell_volume                     3535(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.061
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_meas      1.29
_exptl_crystal_F_000             1472
_cod_data_source_file            li0082.cif
_cod_data_source_block           li0082a
_cod_original_cell_volume        3533.53
_cod_original_formula_sum        'C8 H13 N1 O3'
_cod_database_code               2000157
2,4,4,6-Tetraphenyl-3(4<i>H</i>)-pyridinone
Mori, Y.; Maeda, K.; Acta Crystallographica Section C 47 (1991) 2682–2683; doi:10.1107/S0108270191007485

data_2000158
_publ_section_title
;
 2,4,4,6-Tetraphenyl-3(4<i>H</i>)-pyridinone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2682
_journal_page_last               2683
_journal_paper_doi               10.1107/S0108270191007485
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C29 H21 N O'
_chemical_formula_weight         399.49
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.20(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.713(5)
_cell_length_b                   13.524(4)
_cell_length_c                   7.259(2)
_cell_volume                     2122.8(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.041
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             840
_cod_data_source_file            as0496.cif
_cod_data_source_block           as0496a
_cod_original_cell_volume        2123.0(11)
_cod_original_formula_sum        'C29 H21 N1 O1'
_cod_database_code               2000158
Structure of a lactone, 2,4,6-trideoxy-4,6-dimethyl-2-(oxopropyl)-7-<i>O</i>-(phenylmethyl)-<small>L</small>-<i>glycero</i>-<small>D</small>-<i>manno</i>-heptono-1,5-lactone 3-(3,5-dinitrobenzoate)
Ammon, H. L.; DeShong, P.; Simpson, D.; Acta Crystallographica Section C 47 (1991) 2693–2695; doi:10.1107/S010827019100625X

data_2000159
_publ_section_title
;Structure of a lactone,
 2,4,6-trideoxy-4,6-dimethyl-2-(oxopropyl)-7-<i>O</i>-(phenylmethyl)-<small>L</small>-<i>glycero</i>-<small>D</small>-<i>manno</i>-heptono-1,5-lactone
 3-(3,5-dinitrobenzoate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2693
_journal_page_last               2695
_journal_paper_doi               10.1107/S010827019100625X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C26 H28 N2 O10'
_chemical_formula_weight         528.5
_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                66.512(7)
_cell_angle_beta                 83.321(9)
_cell_angle_gamma                88.758(8)
_cell_formula_units_Z            2
_cell_length_a                   9.5240(10)
_cell_length_b                   11.8187(8)
_cell_length_c                   12.6150(10)
_cell_volume                     1293.0(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.899
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             556
_cod_data_source_file            cr0348.cif
_cod_data_source_block           cr0348a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-08
;
_cod_original_cell_volume        1293.0(4)
_cod_database_code               2000159
Structure of 1,4-bis(diphenylphosphinoyl)butane
Fontes, M. R. M.; Oliva, G.; Zukerman-Schpector, J.; Queiroz, S. L.; Batista, A. A.; Acta Crystallographica Section C 47 (1991) 2699–2700; doi:10.1107/S0108270191007205

data_2000160
_publ_section_title
;
 Structure of 1,4-bis(diphenylphosphinoyl)butane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2699
_journal_page_last               2700
_journal_paper_doi               10.1107/S0108270191007205
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C28 H28 O2 P2'
_chemical_formula_weight         458.48
_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                100.290(10)
_cell_angle_beta                 102.670(10)
_cell_angle_gamma                104.220(10)
_cell_formula_units_Z            1
_cell_length_a                   5.8260(10)
_cell_length_b                   8.8620(10)
_cell_length_c                   12.517(2)
_cell_volume                     592.44(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.200
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             242
_cod_data_source_file            li0086.cif
_cod_data_source_block           li0086a
_cod_original_cell_volume        592.5(3)
_cod_database_code               2000160
Structure of <i>endo</i>-(5<i>R</i>*,6<i>R</i>*,11<i>R</i>*,12<i>S</i>*)-5,6,11,12-tetrahydro-4,11,12-trimethoxy-9,13,13-trimethyl-5-(triethylsiloxy)-6,10-methano-8(7<i>H</i>)benzocyclodecenone
Sakai, Y.; Kojima, Y.; Ohashi, Y.; Morihira, K.; Furukawa, T.; Horiguchi, Y.; Kuwajima, I.; Acta Crystallographica Section C 47 (1991) 2700–2702; doi:10.1107/S0108270191007916

data_2000161
_publ_section_title
;Structure of
 <i>endo</i>-(5<i>R</i>*,6<i>R</i>*,11<i>R</i>*,12<i>S</i>*)-5,6,11,12-tetrahydro-4,11,12-trimethoxy-9,13,13-trimethyl-5-(triethylsiloxy)-6,10-methano-8(7<i>H</i>)benzocyclodecenone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1107/S0108270191007916
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C27 H42 O5 Si'
_chemical_formula_weight         474.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 114.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.389(5)
_cell_length_b                   35.542(7)
_cell_length_c                   8.899(4)
_cell_volume                     2708(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             1032
_cod_data_source_file            as0503.cif
_cod_data_source_block           as0503a
_cod_original_cell_volume        2707(2)
_cod_original_formula_sum        'C27 H42 O5 Si1'
_cod_database_code               2000161
Structure and absolute configuration of (3<i>S</i>)-[(1<i>S</i>,2<i>R</i>,4<i>S</i>)-2-acetoxy-4-methyl-1-cyclohexyl]-2,2-dichloro-3-methylcyclobutanone
Zukerman-Schpector, J.; Castellano, E. E.; Brocksom, T. J.; Moreira, L. A.; Acta Crystallographica Section C 47 (1991) 2706–2708; doi:10.1107/S0108270191007941

data_2000162
_publ_section_title
;Structure and absolute configuration of
 (3<i>S</i>)-[(1<i>S</i>,2<i>R</i>,4<i>S</i>)-2-acetoxy-4-methyl-1-cyclohexyl]-2,2-dichloro-3-methylcyclobutanone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2706
_journal_page_last               2708
_journal_paper_doi               10.1107/S0108270191007941
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C14 H20 Cl2 O3'
_chemical_formula_weight         307.22
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0329(7)
_cell_length_b                   9.983(2)
_cell_length_c                   22.644(6)
_cell_volume                     1589.8(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.41
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             648
_cod_data_source_file            li0087.cif
_cod_data_source_block           li0087a
_cod_original_cell_volume        1589.8(9)
_cod_database_code               2000162
Structure of {εpsilon}-ammoniohexanoic acid dihydrogenphosphate
Macíček, J.; Vladkova, T.; Acta Crystallographica Section C 47 (1991) 2709–2711; doi:10.1107/S0108270191007801

data_2000163
_publ_section_title
;
 Structure of {\epsilon}-ammoniohexanoic acid dihydrogenphosphate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2709
_journal_page_last               2711
_journal_paper_doi               10.1107/S0108270191007801
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C6 H14 N1 O2,H2 O4 P1'
_chemical_formula_sum            'C6 H16 N O6 P'
_chemical_formula_weight         229.17
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.108(3)
_cell_length_b                   4.6360(10)
_cell_length_c                   28.819(3)
_cell_volume                     1995.7(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.27
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             976
_cod_data_source_file            mu0267.cif
_cod_data_source_block           mu0267a
_cod_original_cell_volume        1996(4)
_cod_original_formula_sum        'C6 H16 N1 O6 P1'
_cod_database_code               2000163