LMucko/crystallography-open-database huggingface dataset:
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_4020721
_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            'C83 H92 Cl2 O14'
_chemical_formula_weight         1384.47
_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                 90.6070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.17490(10)
_cell_length_b                   12.11860(10)
_cell_length_c                   27.6517(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3744.50(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.228
_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               4020721
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_4020722
_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            'C80 H86 Br2 O14'
_chemical_formula_weight         1431.31
_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                 109.6400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8114(2)
_cell_length_b                   21.0977(4)
_cell_length_c                   15.8270(3)
_cell_measurement_temperature    297(2)
_cell_volume                     3714.53(12)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.280
_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/c'
_cod_database_code               4020722
Preparation and Analysis of Oligonucleotides Containing Lesions Resulting from C5'-Oxidation
Tetsuya Kodama; Marc M. Greenberg; Journal of Organic Chemistry 70 (2005) 9916–9924; doi:10.1021/jo051666k

data_4020723
_publ_section_title
;
 Preparation and Analysis of Oligonucleotides Containing
 Lesions Resulting from C5'-Oxidation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9916
_journal_page_last               9924
_journal_paper_doi               10.1021/jo051666k
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C44 H52 N4 O24'
_chemical_formula_weight         1020.90
_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                101.103(11)
_cell_angle_beta                 94.950(10)
_cell_angle_gamma                111.346(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3699(10)
_cell_length_b                   10.4362(12)
_cell_length_c                   13.2079(18)
_cell_measurement_temperature    110(2)
_cell_volume                     1163.0(2)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.458
_cod_database_code               4020723
Practical Synthesis of Shi's Diester Fructose Derivative for Catalytic Asymmetric Epoxidation of Alkenes
N. Nieto; P. Molas; J. Benet-Buchholz; A. Vidal-Ferran; Journal of Organic Chemistry 70 (2005) 10143–10146; doi:10.1021/jo051682h

data_4020724
_publ_section_title
;
 Practical Synthesis of Shi's Diester Fructose Derivative
 for Catalytic Asymmetric Epoxidation of Alkenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10143
_journal_page_last               10146
_journal_paper_doi               10.1021/jo051682h
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_sum            'C11 H14 O6'
_chemical_formula_weight         242.22
_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                   5.3840(5)
_cell_length_b                   12.0829(12)
_cell_length_c                   17.7316(16)
_cell_measurement_temperature    100(2)
_cell_volume                     1153.52(19)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.395
_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               4020724
Practical Synthesis of Shi's Diester Fructose Derivative for Catalytic Asymmetric Epoxidation of Alkenes
N. Nieto; P. Molas; J. Benet-Buchholz; A. Vidal-Ferran; Journal of Organic Chemistry 70 (2005) 10143–10146; doi:10.1021/jo051682h

data_4020725
_publ_section_title
;
 Practical Synthesis of Shi's Diester Fructose Derivative
 for Catalytic Asymmetric Epoxidation of Alkenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10143
_journal_page_last               10146
_journal_paper_doi               10.1021/jo051682h
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_sum            'C13 H20 O9'
_chemical_formula_weight         320.29
_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            8
_cell_length_a                   22.246(11)
_cell_length_b                   23.698(11)
_cell_length_c                   5.599(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2952(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.441
_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               4020725
Rhombimines-Cyclic Tetraimines of trans-1,2-Diaminocyclohexane Shaped by the Diaryl Ether Structural Motif
Jacek Gawroński; Małgorzata Brzostowska; Marcin Kwit; Agnieszka Plutecka; Urszula Rychlewska; Journal of Organic Chemistry 70 (2005) 10147–10150; doi:10.1021/jo051687e

data_4020726
_publ_section_title
;
 Rhombimines-Cyclic Tetraimines of trans-1,2-Diaminocyclohexane
 Shaped by the Diaryl Ether Structural Motif
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10147
_journal_page_last               10150
_journal_paper_doi               10.1021/jo051687e
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C40 H40 N4 O2, 2(C6 H6)'
_chemical_formula_sum            'C52 H52 N4 O2'
_chemical_formula_weight         764.98
_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                   8.817(2)
_cell_length_b                   14.894(3)
_cell_length_c                   32.741(7)
_cell_measurement_temperature    170(2)
_cell_volume                     4299.6(16)
_diffrn_ambient_temperature      170(2)
_exptl_crystal_density_diffrn    1.182
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4020726
Regioselective One-Step Synthesis of 4-Fluoroalkylated Isoquinolines via Carbopalladation Reaction of Fluorine-Containing Alkynes
Tsutomu Konno; Jungha Chae; Tomotsugu Miyabe; Takashi Ishihara; Journal of Organic Chemistry 70 (2005) 10172–10174; doi:10.1021/jo051700v

data_4020727
_publ_section_title
;
 Regioselective One-Step Synthesis of 4-Fluoroalkylated Isoquinolines
 via Carbopalladation Reaction of Fluorine-Containing Alkynes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10172
_journal_page_last               10174
_journal_paper_doi               10.1021/jo051700v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C17 H12 F3 N O '
_chemical_formula_sum            'C17 H12 F3 N O'
_chemical_formula_weight         303.28
_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                 93.066(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.895(3)
_cell_length_b                   5.5887(7)
_cell_length_c                   7.818(1)
_cell_measurement_temperature    198.1
_cell_volume                     1348.0(3)
_exptl_crystal_density_diffrn    1.494
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C17 H12 F3 N O '
_cod_database_code               4020727
Synthesis and Structural Characterization of Carborane-Containing Neutral, Self-Assembled Pt-Metallacycles
Neeladri Das; Peter J. Stang; Atta M. Arif; Charles F. Campana; Journal of Organic Chemistry 70 (2005) 10440–10446; doi:10.1021/jo0517085

data_4020728
_publ_section_title
;
 Synthesis and Structural Characterization of
 Carborane-Containing Neutral, Self-Assembled
 Pt-Metallacycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10440
_journal_page_last               10446
_journal_paper_doi               10.1021/jo0517085
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C16 H40 B10 O4 P2 Pt'
_chemical_formula_weight         661.61
_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                82.011(3)
_cell_angle_beta                 86.542(3)
_cell_angle_gamma                85.712(3)
_cell_formula_units_Z            4
_cell_length_a                   10.9618(5)
_cell_length_b                   14.6050(7)
_cell_length_c                   17.6987(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2794.6(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.573
_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               4020728
Synthesis and Structural Characterization of Carborane-Containing Neutral, Self-Assembled Pt-Metallacycles
Neeladri Das; Peter J. Stang; Atta M. Arif; Charles F. Campana; Journal of Organic Chemistry 70 (2005) 10440–10446; doi:10.1021/jo0517085

data_4020729
_publ_section_title
;
 Synthesis and Structural Characterization of
 Carborane-Containing Neutral, Self-Assembled
 Pt-Metallacycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10440
_journal_page_last               10446
_journal_paper_doi               10.1021/jo0517085
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C84 H156 B20 O8 P8 Pt4'
_chemical_formula_sum            'C84 H156 B20 O8 P8 Pt4'
_chemical_formula_weight         2538.41
_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                90.049(2)
_cell_angle_beta                 114.665(2)
_cell_angle_gamma                114.3207(15)
_cell_formula_units_Z            1
_cell_length_a                   14.0198(6)
_cell_length_b                   15.8200(7)
_cell_length_c                   16.3241(5)
_cell_measurement_temperature    150(1)
_cell_volume                     2932.3(2)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.437
_cod_database_code               4020729
Synthesis and Structural Characterization of Carborane-Containing Neutral, Self-Assembled Pt-Metallacycles
Neeladri Das; Peter J. Stang; Atta M. Arif; Charles F. Campana; Journal of Organic Chemistry 70 (2005) 10440–10446; doi:10.1021/jo0517085

data_4020730
_publ_section_title
;
 Synthesis and Structural Characterization of
 Carborane-Containing Neutral, Self-Assembled
 Pt-Metallacycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10440
_journal_page_last               10446
_journal_paper_doi               10.1021/jo0517085
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C84 H156 b20 O8 P8 Pt4,2(C3 H6 O)'
_chemical_formula_sum            'C90 H168 B20 O10 P8 Pt4'
_chemical_formula_weight         2654.56
_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                 99.0506(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1146(3)
_cell_length_b                   25.0555(4)
_cell_length_c                   22.5939(3)
_cell_measurement_temperature    150(1)
_cell_volume                     11245.1(3)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.568
_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               4020730
Efficient Catalytic Effects of Lewis Acids in the 1,3-Dipolar Cycloaddition Reactions of Carbonyl Ylides with Imines
Hiroyuki Suga; Yasutaka Ebiura; Kazuaki Fukushima; Akikazu Kakehi; Toshihide Baba; Journal of Organic Chemistry 70 (2005) 10782–10791; doi:10.1021/jo051743b

data_4020731
_publ_section_title
;
 Efficient Catalytic Effects of Lewis Acids in the
 1,3-Dipolar Cycloaddition Reactions of Carbonyl Ylides with Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10782
_journal_page_last               10791
_journal_paper_doi               10.1021/jo051743b
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C24 H21 N O4'
_chemical_formula_sum            'C24 H21 N O4'
_chemical_formula_weight         387.43
_space_group_IT_number           2
_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                104.10(6)
_cell_angle_beta                 93.87(6)
_cell_angle_gamma                68.20(4)
_cell_formula_units_Z            2
_cell_length_a                   10.501(6)
_cell_length_b                   11.277(7)
_cell_length_c                   9.106(7)
_cell_measurement_temperature    296.2
_cell_volume                     971(1)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.325
_cod_database_code               4020731
Efficient Catalytic Effects of Lewis Acids in the 1,3-Dipolar Cycloaddition Reactions of Carbonyl Ylides with Imines
Hiroyuki Suga; Yasutaka Ebiura; Kazuaki Fukushima; Akikazu Kakehi; Toshihide Baba; Journal of Organic Chemistry 70 (2005) 10782–10791; doi:10.1021/jo051743b

data_4020732
_publ_section_title
;
 Efficient Catalytic Effects of Lewis Acids in the
 1,3-Dipolar Cycloaddition Reactions of Carbonyl Ylides with Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10782
_journal_page_last               10791
_journal_paper_doi               10.1021/jo051743b
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C24 H21 N O4'
_chemical_formula_sum            'C24 H21 N O4'
_chemical_formula_weight         387.43
_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                 95.71(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.476(9)
_cell_length_b                   12.54(1)
_cell_length_c                   18.38(1)
_cell_measurement_temperature    296.2
_cell_volume                     1943(3)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.324
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4020732
Asymmetric Intermolecular C-H Functionalization of Benzyl Silyl Ethers Mediated by Chiral Auxiliary-Based Aryldiazoacetates and Chiral Dirhodium Catalysts
Huw M. L. Davies; Simon J. Hedley; Brooks R. Bohall; Journal of Organic Chemistry 70 (2005) 10737–10742; doi:10.1021/jo051747g

data_4020733
_publ_section_title
;
 Asymmetric Intermolecular C-H Functionalization
 of Benzyl Silyl Ethers Mediated by Chiral Auxiliary-Based
 Aryldiazoacetates and Chiral Dirhodium Catalysts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10737
_journal_page_last               10742
_journal_paper_doi               10.1021/jo051747g
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C16 H17 Br O3'
_chemical_formula_weight         337.21
_chemical_melting_point          124.0(10)
_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                   5.0172(3)
_cell_length_b                   11.8925(6)
_cell_length_c                   24.7383(12)
_cell_measurement_temperature    90(2)
_cell_volume                     1476.06(14)
_diffrn_ambient_temperature      90(1)
_exptl_crystal_density_diffrn    1.517
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '123-125' was changed to '124.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020733
Aza-Baylis-Hillman Reactions of N-Tosylated Aldimines with Activated Allenes and Alkynes in the Presence of Various Lewis Base Promoters
Gui-Ling Zhao; Min Shi; Journal of Organic Chemistry 70 (2005) 9975–9984; doi:10.1021/jo051763d

data_4020734
_publ_section_title
;
 Aza-Baylis-Hillman Reactions of N-Tosylated Aldimines
 with Activated Allenes and Alkynes in the Presence of
 Various Lewis Base Promoters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9975
_journal_page_last               9984
_journal_paper_doi               10.1021/jo051763d
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C22 H21 N O6 S'
_chemical_formula_weight         427.46
_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                   10.1562(8)
_cell_length_b                   10.4485(8)
_cell_length_c                   19.7286(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2093.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.356
_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               4020734