LMucko/crystallography-open-database huggingface dataset:
Single-crystal neutron refinement of creatine monohydrate at 20 K and 123 K
Frampton, Christopher S.; Wilson, Chick C.; Shankland, Norman; Florence, Alastair J.; Journal of the Chemical Society, Faraday Transactions 93 (1997) 1875–1879; doi:10.1039/a701292f

data_1101071
_publ_section_title
;
 Single-crystal neutron refinement of creatine monohydrate at 20 K and 123 K
;
_journal_coden_ASTM              JCFTEV
_journal_issue                   10
_journal_name_full
;
 Journal of the Chemical Society, Faraday Transactions
;
_journal_page_first              1875
_journal_page_last               1879
_journal_paper_doi               10.1039/a701292f
_journal_volume                  93
_journal_year                    1997
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_chemical_formula_sum            'C4 H11 N3 O3'
_chemical_name_common
;
Creatine monohydrate
;
_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                 108.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.489(7)
_cell_length_b                   4.987(1)
_cell_length_c                   12.075(6)
_cell_volume                     711.686
_diffrn_ambient_temperature      123
_exptl_crystal_density_diffrn    1.392
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101071
Study of Creatinine and its 5-Alkoxy Analogs: Structure and Conformational Studies in the Solid and Solution States by X-Ray Crystallography, NMR, UV and Mass Spectrometry
Arakali, Aruna V.; McCloskeyt, J.; Parthasarathy, R.; Alderfer, J. L.; Chheda, G. B.; Srikrishnan, T.; Nucleosides & Nucleotides 16 (1997) 2193–2218; doi:10.1080/07328319708002567

data_1101072
_publ_section_title
;
 Study of Creatinine and its 5-Alkoxy Analogs: Structure and Conformational
 Studies in the Solid and Solution States by X-Ray Crystallography, NMR,
 UV and Mass Spectrometry
;
_journal_coden_ASTM              NUNUD5
_journal_issue                   12
_journal_name_full               'Nucleosides & Nucleotides'
_journal_page_first              2193
_journal_page_last               2218
_journal_paper_doi               10.1080/07328319708002567
_journal_volume                  16
_journal_year                    1997
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_chemical_formula_sum            'C4 H11 N3 O3'
_chemical_name_common
;
N-(Aminoiminomethyl)-N-methylglycine monohydrate
;
_space_group_IT_number           14
_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                 108.87(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.159(1)
_cell_length_b                   5.038(2)
_cell_length_c                   12.491(2)
_cell_volume                     724.038
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1101072
Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; José A. Dobado; José Molina Molina; Manuel G. Basallote; M. Ángeles Máñez; European Journal of Inorganic Chemistry  (2002) 811–818; doi:

data_1101073
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              811
_journal_page_last               818
_journal_year                    2002
_chemical_formula_sum            'C20 H20 Cu2 N16 O8'
_chemical_formula_weight         739.60
_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                   10.2473(5)
_cell_length_b                   16.1318(8)
_cell_length_c                   16.2087(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2679.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.833
_refine_ls_R_factor_obs          0.1138
_refine_ls_wR_factor_obs         0.1913
_cod_database_code               1101073
Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; José A. Dobado; José Molina Molina; Manuel G. Basallote; M. Ángeles Máñez; European Journal of Inorganic Chemistry  (2002) 811–818; doi:

data_1101074
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              811
_journal_page_last               818
_journal_year                    2002
_chemical_formula_sum            'C34 H34 Cu2 N14 O14'
_chemical_formula_weight         989.83
_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                 104.132(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9565(15)
_cell_length_b                   14.422(3)
_cell_length_c                   23.888(4)
_cell_measurement_temperature    295(1)
_cell_volume                     3994.5(12)
_diffrn_ambient_temperature      295(1)
_exptl_crystal_density_diffrn    1.646
_refine_ls_R_factor_obs          0.0718
_refine_ls_wR_factor_obs         0.1386
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101074
Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; José A. Dobado; José Molina Molina; Manuel G. Basallote; M. Ángeles Máñez; European Journal of Inorganic Chemistry  (2002) 811–818; doi:

data_1101075
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              811
_journal_page_last               818
_journal_year                    2002
_chemical_formula_sum            'C22 H29 Cl2 Cu2 N16 O15.5'
_chemical_formula_weight         963.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.278(7)
_cell_angle_beta                 108.381(6)
_cell_angle_gamma                110.615(6)
_cell_formula_units_Z            2
_cell_length_a                   11.6132(9)
_cell_length_b                   12.2274(8)
_cell_length_c                   14.7856(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1796.8(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.781
_cod_original_formula_sum        'C22 H29 Cl2 Cu2 N16 O15.50'
_cod_database_code               1101075
Structure and Physical Properties of 1D Magnetic Chalcogenide, Jamesonite (FePb4Sb6S14)
Matsushita, Yoshitaka; Ueda, Yutaka; Inorg. Chem. 42 (2003) 7830–7838; doi:10.1021/ic034634t

data_1101076
_publ_section_title
;Structure and Physical Properties of 1D Magnetic Chalcogenide,
Jamesonite (FePb4Sb6S14)
;
_journal_name_full               'Inorg. Chem.'
_journal_page_first              7830
_journal_page_last               7838
_journal_paper_doi               10.1021/ic034634t
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe Pb4 S14 Sb6'
_chemical_formula_weight         2064.19
_chemical_name_mineral           Jamesonite
_chemical_name_systematic        'Iron tetralead hexaantimony sulfide'
_space_group_IT_number           14
_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                 91.68(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.750(6)
_cell_length_b                   19.125(3)
_cell_length_c                   4.030(4)
_cell_measurement_temperature    296
_cell_volume                     1213.4(13)
_database_code_amcsd             0018283
_exptl_crystal_density_diffrn    5.651
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '296K' was changed to '296' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1101076
Manuel G. Basallote; Joaquín Durán; María J. Fernández-Trujillo; M. Ángeles Máñez; Miguel Quirós; Juan M. Salas; Polyhedron 20 (2001) 297–305; doi:10.1016/S0277-5387(00)00630-6

data_1101078
_journal_name_full               Polyhedron
_journal_page_first              297
_journal_page_last               305
_journal_paper_doi               10.1016/S0277-5387(00)00630-6
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C24 H52 Br1.33 N10.67 O18'
_chemical_formula_weight         884.64
_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                80.425(9)
_cell_angle_beta                 71.135(10)
_cell_angle_gamma                86.857(11)
_cell_formula_units_Z            1
_cell_length_a                   8.4812(13)
_cell_length_b                   10.5077(12)
_cell_length_c                   11.8177(13)
_cell_measurement_temperature    293(2)
_cell_volume                     982.7(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.495
_cod_database_code               1101078
Structural studies on Na6Si8O19 - a monophyllosilicate with a new type of layered silicate anion
Kruger, Hannes; Kahlenberg, Volker; Kaindl, R.; Solid State Sciences 7 (2005) 1390–1396; doi:10.1016/j.solidstatesciences.2005.08.002

data_1101079
_publ_section_title
;
Structural studies on Na6Si8O19 - a monophyllosilicate with a
new type of layered silicate anion
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              1390
_journal_page_last               1396
_journal_paper_doi               10.1016/j.solidstatesciences.2005.08.002
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'Na6 O19 Si8'
_chemical_formula_weight         666.66
_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                 90.140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9038(5)
_cell_length_b                   23.481(3)
_cell_length_c                   15.392(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1772.3(4)
_diffrn_ambient_temperature      293(2)
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_crystal_density_diffrn    2.498
_refine_diff_density_rms         0.125
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101079
Caesium Molybdosilicophosphate

data_1101080
_publ_section_title
;
Caesium Molybdosilicophosphate
;
_chemical_formula_sum            'Cs Mo3 O25 P5.8 Si2'
_chemical_name_common            'Caesium Molybdosilicophosphate'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.272(4)
_cell_length_b                   8.271986
_cell_length_c                   17.581(2)
_cod_original_formula_sum        'Cs1 Mo3 O25 P5.8 Si2'
_cod_database_code               1101080
A1803_4

data_1101081
_publ_section_title
;
A1803_4
;
_chemical_formula_sum            'N Ti'
_chemical_name_common            Phase_x
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.241
_cell_length_b                   4.241
_cell_length_c                   4.241
_refine_ls_d_res_high            5000
_refine_ls_d_res_low             0
_reflns_d_resolution_high        50
_reflns_d_resolution_low         0.3
_cod_original_formula_sum        'Ti N'
_cod_database_code               1101081
LaB6 powder 1x1 slits

data_1101082
_publ_section_title
;
LaB6 powder 1x1 slits
;
_chemical_formula_sum            'Hf0.4 O3 Pb Ti0.6'
_chemical_name_common            'Lead titanium oxide'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9483006
_cell_length_b                   3.9483006
_cell_length_c                   3.9128053
_cod_database_code               1101082
Sawsan Salameh; Mohammad Abul-Haj; Miguel Quirós; Juan M. Salas; European Journal of Inorganic Chemistry  (2005) 2779–2782; doi:

data_1101083
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              2779
_journal_page_last               2782
_journal_year                    2005
_chemical_formula_sum            'C40 H72 N40 Ni9 O42'
_chemical_formula_weight         2313.77
_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                65.9660(10)
_cell_angle_beta                 83.2870(10)
_cell_angle_gamma                86.0430(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0481(5)
_cell_length_b                   18.2700(8)
_cell_length_c                   21.3860(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3914.4(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.963
_cod_duplicate_entry             1101052
_cod_database_code               1101083
José M. Seco; María J. González Garmendia; Miguel Quirós; Journal of Coordination Chemistry 55 (2002) 345–351; doi:10.1080/00958970211891

data_1101087
_journal_name_full               'Journal of Coordination Chemistry'
_journal_page_first              345
_journal_page_last               351
_journal_paper_doi               10.1080/00958970211891
_journal_volume                  55
_journal_year                    2002
_chemical_formula_sum            'C36 H24 Cu F12 N6 P2'
_chemical_formula_weight         894.09
_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                 94.382(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   54.836(8)
_cell_length_b                   15.9230(10)
_cell_length_c                   12.2990(10)
_cell_measurement_temperature    293(2)
_cell_volume                     10707.5(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.664
_refine_ls_R_factor_obs          0.0883
_refine_ls_wR_factor_obs         0.2557
_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      'C 2/c'
_cod_database_code               1101087
Juan Cancela; María J. González Garmendia; Miguel Quirós; Inorganica Chimica Acta 313 (2001) 156–159; doi:10.1016/S0020-1693(00)00373-X

data_1101089
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              156
_journal_page_last               159
_journal_paper_doi               10.1016/S0020-1693(00)00373-X
_journal_volume                  313
_journal_year                    2001
_chemical_formula_sum            'C12 H12 Cl2 N8 O V'
_chemical_formula_weight         406.14
_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                 97.179(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4188(11)
_cell_length_b                   10.5354(12)
_cell_length_c                   14.2058(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1695.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.591
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1101089
5-Oxo and 7-oxo derivatives of [1,2,4]triazolo-[1,5-a]pyrimidine: characterization and theoretical study
Mohammad Abul Haj; Juan M. Salas; Miguel Quirós; José Molina; René Faure; Journal of Molecular Structure 519 (2000) 165–172; doi:10.1016/S0022-2860(99)00303-8

data_1101090
_publ_section_title
;
 5-Oxo and 7-oxo derivatives of [1,2,4]triazolo-[1,5-a]pyrimidine:
 characterization and theoretical study
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              165
_journal_page_last               172
_journal_paper_doi               10.1016/S0022-2860(99)00303-8
_journal_volume                  519
_journal_year                    2000
_chemical_formula_sum            'C5 H5 N4 O1.5'
_chemical_formula_weight         145.12
_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                90.0
_cell_angle_beta                 109.763(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   28.836(3)
_cell_length_b                   3.6902(2)
_cell_length_c                   12.116(1)
_cell_measurement_temperature    253
_cell_volume                     1213.3(5)
_exptl_crystal_density_diffrn    1.59
_refine_ls_R_factor_obs          0.036
_refine_ls_wR_factor_obs         0.037
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 11 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C5 H5 O1.5 N4'
_cod_database_code               1101090
(η^6^-Arylhimachalene)tricarbonylchromium(0)
Bahija Abouhamza; Larbi El Firdoussi; Smaïl Allaoud; Abdellah Karim; Alejandro F. Barrero; Miguel Quirós; Acta Crystallographica Section C 55 (1999) 361–363; doi:10.1107/S0108270198012876

data_1101091
_publ_section_title
;
 (\h^6^-Arylhimachalene)tricarbonylchromium(0)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              361
_journal_page_last               363
_journal_paper_doi               10.1107/S0108270198012876
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C18 H22 Cr O3'
_chemical_formula_weight         338.36
_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                   9.3138(8)
_cell_length_b                   10.1641(8)
_cell_length_c                   18.0633(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1710.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.314
_refine_ls_R_factor_obs          0.0858
_refine_ls_wR_factor_obs         0.0890
_cod_duplicate_entry             2008277
_cod_database_code               1101091
Synthesis and structural studies of metal-acyclovir (ACV) complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV, [Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and [{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV
Ángel García Raso; Juan J. Fiol; Ferran Bádenas; Rosa Cons; Ángel Terrón; Miguel Quirós; Journal of the Chemical Society, Dalton Transactions  (1999) 167–173; doi:

data_1101092
_publ_section_title
;
 Synthesis and structural studies of metal-acyclovir (ACV)
 complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV,
 [Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and
 [{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              167
_journal_page_last               173
_journal_year                    1999
_chemical_formula_sum            'C8 H13 Cd Cl2 N5 O4'
_chemical_formula_weight         426.53
_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                84.702(6)
_cell_angle_beta                 75.186(6)
_cell_angle_gamma                78.932(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2653(5)
_cell_length_b                   7.9452(6)
_cell_length_c                   12.5441(10)
_cell_measurement_temperature    293(2)
_cell_volume                     686.30(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.064
_refine_ls_R_factor_obs          0.0220
_refine_ls_wR_factor_obs         0.0580
_cod_database_code               1101092
A cobalt(II) complex with the N,N,O-tridentate ligand 6-amino-5-formyl-1,3-dimethyluracilato-benzoyl-hydrazone
Francisco Hueso-Ureña; Antonio L. Peñas-Chamorro; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Journal of Chemical Crystallography 29 (1999) 283–286; doi:10.1023/A:1009565600126

data_1101093
_publ_section_title
;
 A cobalt(II) complex with the N,N,O-tridentate ligand
 6-amino-5-formyl-1,3-dimethyluracilato-benzoyl-hydrazone
;
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              283
_journal_page_last               286
_journal_paper_doi               10.1023/A:1009565600126
_journal_volume                  29
_journal_year                    1999
_chemical_formula_sum            'C34 H42 Co N12 O8'
_chemical_formula_weight         805.73
_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                78.372(6)
_cell_angle_beta                 74.585(6)
_cell_angle_gamma                71.113(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7368(8)
_cell_length_b                   12.3461(11)
_cell_length_c                   17.1837(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1869.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.432
_refine_ls_R_factor_obs          0.0446
_refine_ls_wR_factor_obs         0.1140
_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               1101093