LMucko/crystallography-open-database huggingface dataset:
An Efficient Synthesis of the Constrained Peptidomimetic 2-Oxo-3-(N-9-fluorenyloxy-carbonylamino)- 1-azabicyclo[4.3.0]nonane-9-carboxylic Acid from Pyroglutamic Acid
Pijus Kumar Mandal; Kumar K. Kaluarachchi; Douglas Ogrin; Simon G. Bott; John S. McMurray; Journal of Organic Chemistry 70 (2005) 10128–10131; doi:10.1021/jo0515935

data_4020708
_publ_section_title
;
 An Efficient Synthesis of the Constrained Peptidomimetic
 2-Oxo-3-(N-9-fluorenyloxy-carbonylamino)-
 1-azabicyclo[4.3.0]nonane-9-carboxylic Acid
 from Pyroglutamic Acid
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10128
_journal_page_last               10131
_journal_paper_doi               10.1021/jo0515935
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C18 H30 N2 O5'
_chemical_formula_weight         354.44
_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                   9.808(2)
_cell_length_b                   11.955(2)
_cell_length_c                   17.065(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2001.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.177
_refine_ls_R_factor_obs          0.0491
_refine_ls_wR_factor_obs         0.0990
_cod_database_code               4020708
Structure and Photochemistry of 18-Diazo-1,4,7,10,13,16-hexaoxacyclononadeca-17,19-dione and Its Sodium and Potassium Complexes. Control of the Ground-State Conformation of 2-Diazo-1,3-dicarbonyl Fragment via Host-Guest Complexation
Aneta Bogdanova; Marc W. Perkovic; Vladimir V. Popik; Journal of Organic Chemistry 70 (2005) 9867–9873; doi:10.1021/jo051594x

data_4020709
_publ_section_title
;
 Structure and Photochemistry of
 18-Diazo-1,4,7,10,13,16-hexaoxacyclononadeca-17,19-dione
 and Its Sodium and Potassium Complexes.
 Control of the Ground-State Conformation of 2-Diazo-1,3-dicarbonyl
 Fragment via Host-Guest Complexation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9867
_journal_page_last               9873
_journal_paper_doi               10.1021/jo051594x
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C13 H20 Cl K N2 O12 '
_chemical_formula_sum            'C13 H20 Cl K N2 O12'
_chemical_formula_weight         470.860
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.068(2)
_cell_length_b                   18.068(4)
_cell_length_c                   25.243(4)
_cell_measurement_temperature    298
_cell_volume                     8241.(2)
_exptl_crystal_density_diffrn    1.518
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      'I 41/a'
_cod_original_formula_sum        'C13 H20 Cl K N2 O12 '
_cod_database_code               4020709
Structure and Photochemistry of 18-Diazo-1,4,7,10,13,16-hexaoxacyclononadeca-17,19-dione and Its Sodium and Potassium Complexes. Control of the Ground-State Conformation of 2-Diazo-1,3-dicarbonyl Fragment via Host-Guest Complexation
Aneta Bogdanova; Marc W. Perkovic; Vladimir V. Popik; Journal of Organic Chemistry 70 (2005) 9867–9873; doi:10.1021/jo051594x

data_4020710
_publ_section_title
;
 Structure and Photochemistry of
 18-Diazo-1,4,7,10,13,16-hexaoxacyclononadeca-17,19-dione
 and Its Sodium and Potassium Complexes.
 Control of the Ground-State Conformation of 2-Diazo-1,3-dicarbonyl
 Fragment via Host-Guest Complexation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9867
_journal_page_last               9873
_journal_paper_doi               10.1021/jo051594x
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C14 H23 F6 K N3 O8 P '
_chemical_formula_sum            'C14 H23 F6 K N3 O8 P'
_chemical_formula_weight         545.415
_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                 98.036(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3291(12)
_cell_length_b                   21.530(3)
_cell_length_c                   10.342(2)
_cell_measurement_temperature    298
_cell_volume                     2497.9(6)
_exptl_crystal_density_diffrn    1.450
_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_original_formula_sum        'C14 H23 F6 K N3 O8 P '
_cod_database_code               4020710
Structure and Photochemistry of 18-Diazo-1,4,7,10,13,16-hexaoxacyclononadeca-17,19-dione and Its Sodium and Potassium Complexes. Control of the Ground-State Conformation of 2-Diazo-1,3-dicarbonyl Fragment via Host-Guest Complexation
Aneta Bogdanova; Marc W. Perkovic; Vladimir V. Popik; Journal of Organic Chemistry 70 (2005) 9867–9873; doi:10.1021/jo051594x

data_4020711
_publ_section_title
;
 Structure and Photochemistry of
 18-Diazo-1,4,7,10,13,16-hexaoxacyclononadeca-17,19-dione
 and Its Sodium and Potassium Complexes.
 Control of the Ground-State Conformation of 2-Diazo-1,3-dicarbonyl
 Fragment via Host-Guest Complexation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9867
_journal_page_last               9873
_journal_paper_doi               10.1021/jo051594x
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C13 H20 Cl N2 Na2 O16 '
_chemical_formula_sum            'C13 H20 Cl N2 Na2 O16'
_chemical_formula_weight         541.734
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.419(3)
_cell_length_b                   8.0011(14)
_cell_length_c                   17.430(5)
_cell_measurement_temperature    298
_cell_volume                     2289.3(10)
_exptl_crystal_density_diffrn    1.572
_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 c'
_cod_original_formula_sum        'C13 H20 Cl N2 Na2 O16 '
_cod_database_code               4020711
Multicomponent One-Pot Procedure for the Synthesis of Free α-Chiral Amines from Aldehydes
Alexandre Côté; André B. Charette; Journal of Organic Chemistry 70 (2005) 10864–10867; doi:10.1021/jo0516483

data_4020712
_publ_section_title
;
 Multicomponent One-Pot Procedure for the Synthesis
 of Free \a-Chiral Amines from Aldehydes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10864
_journal_page_last               10867
_journal_paper_doi               10.1021/jo0516483
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C36 H56 Cu O2 P4, C F3 O3 S'
_chemical_formula_sum            'C37 H56 Cu F3 O5 P4 S'
_chemical_formula_weight         857.30
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   13.0799(11)
_cell_length_b                   13.5478(10)
_cell_length_c                   23.1224(19)
_cell_measurement_temperature    100(2)
_cell_volume                     4097.4(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.390
_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.

'_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 (57 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020712
Cucurbit[n]uril Analogues: Synthetic and Mechanistic Studies
Jason Lagona; James C. Fettinger; Lyle Isaacs; Journal of Organic Chemistry 70 (2005) 10381–10392; doi:10.1021/jo051655r

data_4020713
_publ_section_title
;
 Cucurbit[n]uril Analogues: Synthetic and Mechanistic Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10381
_journal_page_last               10392
_journal_paper_doi               10.1021/jo051655r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C26 H32 N8 O14'
_chemical_formula_weight         680.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.481(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7036(13)
_cell_length_b                   10.1370(17)
_cell_length_c                   18.605(3)
_cell_measurement_temperature    193(2)
_cell_volume                     1448.4(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.526
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020713
Cucurbit[n]uril Analogues: Synthetic and Mechanistic Studies
Jason Lagona; James C. Fettinger; Lyle Isaacs; Journal of Organic Chemistry 70 (2005) 10381–10392; doi:10.1021/jo051655r

data_4020714
_publ_section_title
;
 Cucurbit[n]uril Analogues: Synthetic and Mechanistic Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10381
_journal_page_last               10392
_journal_paper_doi               10.1021/jo051655r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H38 N10 O14'
_chemical_formula_weight         762.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1433(5)
_cell_length_b                   18.4828(9)
_cell_length_c                   18.5254(9)
_cell_measurement_temperature    193(2)
_cell_volume                     3466.0(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020714
Cucurbit[n]uril Analogues: Synthetic and Mechanistic Studies
Jason Lagona; James C. Fettinger; Lyle Isaacs; Journal of Organic Chemistry 70 (2005) 10381–10392; doi:10.1021/jo051655r

data_4020715
_publ_section_title
;
 Cucurbit[n]uril Analogues: Synthetic and Mechanistic Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10381
_journal_page_last               10392
_journal_paper_doi               10.1021/jo051655r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C36 H66 N16 O45'
_chemical_formula_weight         1443.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.8760(10)
_cell_angle_beta                 98.9050(10)
_cell_angle_gamma                106.9520(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4566(5)
_cell_length_b                   12.8691(6)
_cell_length_c                   21.0240(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2914.3(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.644
_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               4020715
Cucurbit[n]uril Analogues: Synthetic and Mechanistic Studies
Jason Lagona; James C. Fettinger; Lyle Isaacs; Journal of Organic Chemistry 70 (2005) 10381–10392; doi:10.1021/jo051655r

data_4020716
_publ_section_title
;
 Cucurbit[n]uril Analogues: Synthetic and Mechanistic Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10381
_journal_page_last               10392
_journal_paper_doi               10.1021/jo051655r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C30 H36 N12 O10'
_chemical_formula_sum            'C30 H36 N12 O10'
_chemical_formula_weight         724.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6635(3)
_cell_length_b                   16.6677(5)
_cell_length_c                   21.0632(6)
_cell_measurement_temperature    203(2)
_cell_volume                     3380.33(17)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.424
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020716
In- or In(I)-Employed Tailoring of the Stereogenic Centers in the Reformatsky-Type Reactions of Simple Ketones, α-Alkoxy Ketones, and β-Keto Esters
Srinivasarao Arulananda Babu; Makoto Yasuda; Ikuya Shibata; Akio Baba; Journal of Organic Chemistry 70 (2005) 10408–10419; doi:10.1021/jo051659w

data_4020717
_publ_section_title
;
 In- or In(I)-Employed Tailoring of the Stereogenic
 Centers in the Reformatsky-Type Reactions
 of Simple Ketones, \a-Alkoxy Ketones, and
 \b-Keto Esters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10408
_journal_page_last               10419
_journal_paper_doi               10.1021/jo051659w
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C24 H23 Cl O4 '
_chemical_formula_sum            'C24 H23 Cl O4'
_chemical_formula_weight         410.90
_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                 90.8136(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4195(3)
_cell_length_b                   21.7175(6)
_cell_length_c                   10.4372(3)
_cell_measurement_temperature    296.2
_cell_volume                     2134.9(1)
_exptl_crystal_density_diffrn    1.278
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H23 Cl O4 '
_cod_database_code               4020717
In- or In(I)-Employed Tailoring of the Stereogenic Centers in the Reformatsky-Type Reactions of Simple Ketones, α-Alkoxy Ketones, and β-Keto Esters
Srinivasarao Arulananda Babu; Makoto Yasuda; Ikuya Shibata; Akio Baba; Journal of Organic Chemistry 70 (2005) 10408–10419; doi:10.1021/jo051659w

data_4020718
_publ_section_title
;
 In- or In(I)-Employed Tailoring of the Stereogenic
 Centers in the Reformatsky-Type Reactions
 of Simple Ketones, \a-Alkoxy Ketones, and
 \b-Keto Esters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10408
_journal_page_last               10419
_journal_paper_doi               10.1021/jo051659w
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C20 H20 Br Cl O4 '
_chemical_formula_sum            'C20 H20 Br Cl O4'
_chemical_formula_weight         439.73
_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                 93.27(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.847(8)
_cell_length_b                   8.940(7)
_cell_length_c                   19.015(6)
_cell_measurement_temperature    296.2
_cell_volume                     2010(1)
_exptl_crystal_density_diffrn    1.452
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C20 H20 Br Cl O4 '
_cod_database_code               4020718
In- or In(I)-Employed Tailoring of the Stereogenic Centers in the Reformatsky-Type Reactions of Simple Ketones, α-Alkoxy Ketones, and β-Keto Esters
Srinivasarao Arulananda Babu; Makoto Yasuda; Ikuya Shibata; Akio Baba; Journal of Organic Chemistry 70 (2005) 10408–10419; doi:10.1021/jo051659w

data_4020719
_publ_section_title
;
 In- or In(I)-Employed Tailoring of the Stereogenic
 Centers in the Reformatsky-Type Reactions
 of Simple Ketones, \a-Alkoxy Ketones, and
 \b-Keto Esters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10408
_journal_page_last               10419
_journal_paper_doi               10.1021/jo051659w
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C13 H20 O3 '
_chemical_formula_sum            'C13 H20 O3'
_chemical_formula_weight         224.30
_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
_cell_angle_beta                 94.785(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9017(1)
_cell_length_b                   8.0644(6)
_cell_length_c                   13.7216(5)
_cell_measurement_temperature    296.2
_cell_volume                     650.79(6)
_exptl_crystal_density_diffrn    1.145
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C13 H20 O3 '
_cod_database_code               4020719
Synthesis and Conformational Studies on Hexa-O-alkyl p-Unsubstituted Calix[6]arenes
José C. Iglesias-Sánchez; Beatriz Souto; César J. Pastor; Javier de Mendoza; Pilar Prados; Journal of Organic Chemistry 70 (2005) 10400–10407; doi:10.1021/jo0516638

data_4020720
_publ_section_title
;
 Synthesis and Conformational Studies on
 Hexa-O-alkyl p-Unsubstituted Calix[6]arenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10400
_journal_page_last               10407
_journal_paper_doi               10.1021/jo0516638
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C70 H68 O14'
_chemical_formula_weight         1133.24
_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                 113.741(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0726(7)
_cell_length_b                   22.2121(11)
_cell_length_c                   12.0726(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2963.4(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.270
_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               4020720