LMucko/crystallography-open-database huggingface dataset:
Organic Crystal Engineering with 1,4-Piperazine-2,5-diones. 6. Studies of the Hydrogen-Bond Association of Cyclo[(2-methylamino-4,7-dimethoxyindan-2-carboxylic acid) (2-amino-4,7-dimethoxyindan-2-carboxylic acid)]
Robin A. Weatherhead-Kloster; Hugh D. Selby; Walter B. Miller III; Eugene A. Mash; Journal of Organic Chemistry 70 (2005) 8693–8702; doi:10.1021/jo0509096

data_4020488
_publ_section_title
;
 Organic Crystal Engineering with 1,4-Piperazine-2,5-diones.
 6. Studies of the Hydrogen-Bond Association of
 Cyclo[(2-methylamino-4,7-dimethoxyindan-2-carboxylic acid)
 (2-amino-4,7-dimethoxyindan-2-carboxylic acid)]
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8693
_journal_page_last               8702
_journal_paper_doi               10.1021/jo0509096
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C25 H28 N2 O6'
_chemical_formula_sum            'C25 H28 N2 O6'
_chemical_formula_weight         452.49
_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                 91.436(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5534(16)
_cell_length_b                   12.199(2)
_cell_length_c                   19.099(3)
_cell_measurement_temperature    170(2)
_cell_volume                     2225.2(6)
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_specimen_support 'glass fiber'
_exptl_crystal_density_diffrn    1.351
_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               4020488
Rare-Earth Silylamide-Catalyzed Selective Dimerization of Terminal Alkynes and Subsequent Hydrophosphination in One Pot
Kimihiro Komeyama; Tomonori Kawabata; Katsuomi Takehira; Ken Takaki; Journal of Organic Chemistry 70 (2005) 7260–7266; doi:10.1021/jo0509206

data_4020489
_publ_section_title
;
 Rare-Earth Silylamide-Catalyzed Selective Dimerization
 of Terminal Alkynes and Subsequent Hydrophosphination in One Pot
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7260
_journal_page_last               7266
_journal_paper_doi               10.1021/jo0509206
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C30 H27 O P'
_chemical_formula_sum            'C30 H27 O P'
_chemical_formula_weight         434.52
_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_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.49(1)
_cell_length_b                   21.137(6)
_cell_length_c                   11.439(3)
_cell_measurement_temperature    298.1
_cell_volume                     4953(3)
_exptl_crystal_density_diffrn    1.165
_cod_database_code               4020489
Arabinose-Derived Ketones as Catalysts for Asymmetric Epoxidation of Alkenes
Tony K. M. Shing; Gulice Y. C. Leung; To Luk; Journal of Organic Chemistry 70 (2005) 7279–7289; doi:10.1021/jo050928f

data_4020490
_publ_section_title
;
 Arabinose-Derived Ketones as Catalysts for
 Asymmetric Epoxidation of Alkenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7279
_journal_page_last               7289
_journal_paper_doi               10.1021/jo050928f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H46 O7'
_chemical_formula_weight         518.67
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                74.60(3)
_cell_angle_beta                 85.88(3)
_cell_angle_gamma                80.69(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6976(19)
_cell_length_b                   10.401(2)
_cell_length_c                   14.886(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1427.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.206
_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               4020490
Arabinose-Derived Ketones as Catalysts for Asymmetric Epoxidation of Alkenes
Tony K. M. Shing; Gulice Y. C. Leung; To Luk; Journal of Organic Chemistry 70 (2005) 7279–7289; doi:10.1021/jo050928f

data_4020491
_publ_section_title
;
 Arabinose-Derived Ketones as Catalysts for
 Asymmetric Epoxidation of Alkenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7279
_journal_page_last               7289
_journal_paper_doi               10.1021/jo050928f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H32 O7'
_chemical_formula_weight         504.56
_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                   9.5506(19)
_cell_length_b                   13.846(3)
_cell_length_c                   20.022(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2647.6(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.266
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020491
New Polycyclic Diamine Scaffolds from Dimerization of 3-Alkyl-1,4-dihydropyridines in Acidic Medium
Karine Jakubowicz; Yung-Sing Wong; Angèle Chiaroni; Michel Bénéchie; Christian Marazano; Journal of Organic Chemistry 70 (2005) 7780–7783; doi:10.1021/jo050937o

data_4020492
_publ_section_title
;
 New Polycyclic Diamine Scaffolds from Dimerization
 of 3-Alkyl-1,4-dihydropyridines in Acidic Medium
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7780
_journal_page_last               7783
_journal_paper_doi               10.1021/jo050937o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C28 H36 N2'
_chemical_formula_structural     'C28 H36 N2'
_chemical_formula_sum            'C28 H36 N2'
_chemical_formula_weight         400.59
_chemical_name_common            diaF4-(15R,17S)
_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                 114.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.322(12)
_cell_length_b                   8.456(5)
_cell_length_c                   16.450(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2314.7(25)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.150
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4020492
New Polycyclic Diamine Scaffolds from Dimerization of 3-Alkyl-1,4-dihydropyridines in Acidic Medium
Karine Jakubowicz; Yung-Sing Wong; Angèle Chiaroni; Michel Bénéchie; Christian Marazano; Journal of Organic Chemistry 70 (2005) 7780–7783; doi:10.1021/jo050937o

data_4020493
_publ_section_title
;
 New Polycyclic Diamine Scaffolds from Dimerization
 of 3-Alkyl-1,4-dihydropyridines in Acidic Medium
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7780
_journal_page_last               7783
_journal_paper_doi               10.1021/jo050937o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C28 H36 N2'
_chemical_formula_structural     'C28 H36 N2'
_chemical_formula_sum            'C28 H36 N2'
_chemical_formula_weight         400.59
_chemical_name_common            diaF3-(15R,17R)
_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                 115.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.066(6)
_cell_length_b                   16.939(8)
_cell_length_c                   12.505(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2312.2(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.151
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020493
Arnaud Salaün; Michel Potel; Thierry Roisnel; Philippe Gall; Philippe Le Grel; Journal of Organic Chemistry 70 (2005) 6499–6502; doi:10.1021/jo050938g

data_4020494
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6499
_journal_page_last               6502
_journal_paper_doi               10.1021/jo050938g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C23 H31 N5 O4'
_chemical_formula_sum            'C46 H62 N10 O8'
_chemical_formula_weight         883.06
_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
_cell_angle_beta                 96.4320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3064(2)
_cell_length_b                   31.7893(6)
_cell_length_c                   16.7359(4)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     4920.05(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.192
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020494
Arnaud Salaün; Michel Potel; Thierry Roisnel; Philippe Gall; Philippe Le Grel; Journal of Organic Chemistry 70 (2005) 6499–6502; doi:10.1021/jo050938g

data_4020495
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6499
_journal_page_last               6502
_journal_paper_doi               10.1021/jo050938g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C41 H50 N8 O7 , H2 O1'
_chemical_formula_sum            'C41 H52 N8 O8'
_chemical_formula_weight         784.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.925(3)
_cell_angle_beta                 101.196(3)
_cell_angle_gamma                96.105(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3100(6)
_cell_length_b                   13.8731(3)
_cell_length_c                   17.3108(12)
_cell_measurement_temperature    100(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2066.4(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.261
_cod_database_code               4020495
Arnaud Salaün; Michel Potel; Thierry Roisnel; Philippe Gall; Philippe Le Grel; Journal of Organic Chemistry 70 (2005) 6499–6502; doi:10.1021/jo050938g

data_4020496
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6499
_journal_page_last               6502
_journal_paper_doi               10.1021/jo050938g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C54 H84 N12 O12'
_chemical_formula_sum            'C54 H84 N12 O12'
_chemical_formula_weight         1093.33
_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
_cell_angle_beta                 94.9890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.73430(10)
_cell_length_b                   23.3747(3)
_cell_length_c                   19.9727(3)
_cell_measurement_temperature    120(1)
_cell_measurement_wavelength     0.71073
_cell_volume                     5922.56(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.226
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020496
Chiral Template Mediated Diastereoselective Intramolecular Diels-Alder Reaction Using Furan as a Diene. Toward the Synthesis of Enantiopure Trisubstituted Tetrahydroepoxyisoindolones
Rafael Pedrosa; Sonia Sayalero; Martina Vicente; Bernabé Casado; Journal of Organic Chemistry 70 (2005) 7273–7278; doi:10.1021/jo0509509

data_4020497
_publ_section_title
;
 Chiral Template Mediated Diastereoselective Intramolecular
 Diels-Alder Reaction Using Furan as a Diene.
 Toward the Synthesis of Enantiopure Trisubstituted
 Tetrahydroepoxyisoindolones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7273
_journal_page_last               7278
_journal_paper_doi               10.1021/jo0509509
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_sum            'C38 H44 N2 O3'
_chemical_formula_weight         576.75
_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                   11.0669(17)
_cell_length_b                   13.257(2)
_cell_length_c                   22.029(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3232.1(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.185
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020497
Chiral Template Mediated Diastereoselective Intramolecular Diels-Alder Reaction Using Furan as a Diene. Toward the Synthesis of Enantiopure Trisubstituted Tetrahydroepoxyisoindolones
Rafael Pedrosa; Sonia Sayalero; Martina Vicente; Bernabé Casado; Journal of Organic Chemistry 70 (2005) 7273–7278; doi:10.1021/jo0509509

data_4020498
_publ_section_title
;
 Chiral Template Mediated Diastereoselective Intramolecular
 Diels-Alder Reaction Using Furan as a Diene.
 Toward the Synthesis of Enantiopure Trisubstituted
 Tetrahydroepoxyisoindolones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7273
_journal_page_last               7278
_journal_paper_doi               10.1021/jo0509509
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_sum            'C22 H21 N O3'
_chemical_formula_weight         347.40
_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                 98.642(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6118(19)
_cell_length_b                   16.530(6)
_cell_length_c                   9.846(3)
_cell_measurement_temperature    298(2)
_cell_volume                     903.0(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.278
_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               4020498
Chiral Template Mediated Diastereoselective Intramolecular Diels-Alder Reaction Using Furan as a Diene. Toward the Synthesis of Enantiopure Trisubstituted Tetrahydroepoxyisoindolones
Rafael Pedrosa; Sonia Sayalero; Martina Vicente; Bernabé Casado; Journal of Organic Chemistry 70 (2005) 7273–7278; doi:10.1021/jo0509509

data_4020499
_publ_section_title
;
 Chiral Template Mediated Diastereoselective Intramolecular
 Diels-Alder Reaction Using Furan as a Diene.
 Toward the Synthesis of Enantiopure Trisubstituted
 Tetrahydroepoxyisoindolones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7273
_journal_page_last               7278
_journal_paper_doi               10.1021/jo0509509
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_sum            'C23 H23 N O4'
_chemical_formula_weight         377.42
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.18(3)
_cell_length_b                   16.30(4)
_cell_length_c                   8.618(19)
_cell_measurement_temperature    298(2)
_cell_volume                     1852(7)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.354
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020499
Oxygenation of Alkane C-H Bonds with Methyl(trifluoromethyl)dioxirane: Effect of the Substituents and the Solvent on the Reaction Rate
María E. González Núñez; Jorge Royo; Rossella Mello; Minerva Báguena; Jaime Martínez Ferrer; Carmen Ramírez de Arellano; Gregorio Asensio; G. K. Surya Prakash; Journal of Organic Chemistry 70 (2005) 7919–7924; doi:10.1021/jo0509511

data_4020500
_publ_section_title
;
 Oxygenation of Alkane C-H Bonds with
 Methyl(trifluoromethyl)dioxirane: Effect of
 the Substituents and the Solvent
 on the Reaction Rate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7919
_journal_page_last               7924
_journal_paper_doi               10.1021/jo0509511
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C10 H15 Cl O'
_chemical_formula_weight         186.67
_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            32
_cell_length_a                   23.604(4)
_cell_length_b                   23.604(4)
_cell_length_c                   13.515(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7530(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.317
_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_database_code               4020500
Oxygenation of Alkane C-H Bonds with Methyl(trifluoromethyl)dioxirane: Effect of the Substituents and the Solvent on the Reaction Rate
María E. González Núñez; Jorge Royo; Rossella Mello; Minerva Báguena; Jaime Martínez Ferrer; Carmen Ramírez de Arellano; Gregorio Asensio; G. K. Surya Prakash; Journal of Organic Chemistry 70 (2005) 7919–7924; doi:10.1021/jo0509511

data_4020501
_publ_section_title
;
 Oxygenation of Alkane C-H Bonds with
 Methyl(trifluoromethyl)dioxirane: Effect of
 the Substituents and the Solvent
 on the Reaction Rate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7919
_journal_page_last               7924
_journal_paper_doi               10.1021/jo0509511
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C11 H18 O4 S'
_chemical_formula_weight         246.31
_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                 111.084(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.987(7)
_cell_length_b                   6.8136(13)
_cell_length_c                   22.424(5)
_cell_measurement_temperature    291(2)
_cell_volume                     4702.6(17)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    1.392
_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               4020501