LMucko/crystallography-open-database huggingface dataset:
Synthesis of 3-Acyl-1-alkyl-2-alkylseleno-1-cyclobutene Using Alkyneselenolate
Mamoru Koketsu; Kayo Mizutani; Tomoko Ogawa; Ayako Takahashi; Hideharu Ishihara; Journal of Organic Chemistry 69 (2004) 8938–8941; doi:10.1021/jo048787p

data_4021091
_publ_section_title
;
 Synthesis of 3-Acyl-1-alkyl-2-alkylseleno-1-cyclobutene
 Using Alkyneselenolate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8938
_journal_page_last               8941
_journal_paper_doi               10.1021/jo048787p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C16 H16 O2 Se'
_chemical_formula_sum            'C16 H16 O2 Se'
_chemical_formula_weight         319.25
_chemical_melting_point          370.50(15)
_chemical_name_common            7-phenylbicyclo[4.2.0]oct-7-en-2-one
_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                 104.828(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9072(10)
_cell_length_b                   10.0329(10)
_cell_length_c                   14.3386(14)
_cell_measurement_temperature    190(2)
_cell_volume                     1377.8(2)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.539
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '97.2-97.5C' was changed to
'370.50(15)' - it was converted from degrees Celsius(C) to
Kelvins(K), 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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021091
Asymmetric Iodolactamization Induced by Chiral Oxazolidine Auxiliary
Meihua Shen; Chaozhong Li; Journal of Organic Chemistry 69 (2004) 7906–7909; doi:10.1021/jo0488006

data_4021092
_publ_section_title
;
 Asymmetric Iodolactamization Induced by Chiral Oxazolidine Auxiliary
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7906
_journal_page_last               7909
_journal_paper_doi               10.1021/jo0488006
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H27 I N2 O3'
_chemical_formula_weight         470.34
_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                 90.196(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.9308(10)
_cell_length_b                   22.3227(16)
_cell_length_c                   19.4894(13)
_cell_measurement_temperature    293(2)
_cell_volume                     6495.7(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.443
_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_original_formula_sum        'C20 H27  N2 O3 I'
_cod_database_code               4021092
Dimerization of Butenolide Structures. A Biomimetic Approach to the Dimeric Sesquiterpene Lactones (±)-Biatractylolide and (±)-Biepiasterolide
Sharanjeet K. Bagal; Robert M. Adlington; Jack E. Baldwin; Rodolfo Marquez; Journal of Organic Chemistry 69 (2004) 9100–9108; doi:10.1021/jo0488053

data_4021093
_publ_section_title
;
 Dimerization of Butenolide Structures. A Biomimetic Approach
 to the Dimeric Sesquiterpene Lactones (+-)-Biatractylolide
 and (+-)-Biepiasterolide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9100
_journal_page_last               9108
_journal_paper_doi               10.1021/jo0488053
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C18 H22 O4 '
_chemical_formula_sum            'C18 H22 O4'
_chemical_formula_weight         302.37
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.0137(2)
_cell_length_b                   13.9591(2)
_cell_length_c                   33.0242(4)
_cell_measurement_temperature    150
_cell_volume                     4616.20(13)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.305
_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_original_sg_symbol_H-M      'P b n a '
_cod_original_formula_sum        ' C18 H22 O4 '
_cod_database_code               4021093
Dimerization of Butenolide Structures. A Biomimetic Approach to the Dimeric Sesquiterpene Lactones (±)-Biatractylolide and (±)-Biepiasterolide
Sharanjeet K. Bagal; Robert M. Adlington; Jack E. Baldwin; Rodolfo Marquez; Journal of Organic Chemistry 69 (2004) 9100–9108; doi:10.1021/jo0488053

data_4021094
_publ_section_title
;
 Dimerization of Butenolide Structures. A Biomimetic Approach
 to the Dimeric Sesquiterpene Lactones (+-)-Biatractylolide
 and (+-)-Biepiasterolide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9100
_journal_page_last               9108
_journal_paper_doi               10.1021/jo0488053
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C30 H38 O4 '
_chemical_formula_sum            'C30 H38 O4'
_chemical_formula_weight         462.63
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7266(2)
_cell_length_b                   14.6049(2)
_cell_length_c                   28.9655(4)
_cell_measurement_temperature    150
_cell_volume                     4960.80(13)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.239
_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_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        ' C30 H38 O4 '
_cod_database_code               4021094
Dimerization of Butenolide Structures. A Biomimetic Approach to the Dimeric Sesquiterpene Lactones (±)-Biatractylolide and (±)-Biepiasterolide
Sharanjeet K. Bagal; Robert M. Adlington; Jack E. Baldwin; Rodolfo Marquez; Journal of Organic Chemistry 69 (2004) 9100–9108; doi:10.1021/jo0488053

data_4021095
_publ_section_title
;
 Dimerization of Butenolide Structures. A Biomimetic Approach
 to the Dimeric Sesquiterpene Lactones (+-)-Biatractylolide
 and (+-)-Biepiasterolide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9100
_journal_page_last               9108
_journal_paper_doi               10.1021/jo0488053
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C30 H38 O4 '
_chemical_formula_sum            'C30 H38 O4'
_chemical_formula_weight         462.63
_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                 106.1299(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5415(3)
_cell_length_b                   11.9348(3)
_cell_length_c                   16.5925(4)
_cell_measurement_temperature    150
_cell_volume                     2576.04(11)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.193
_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_original_formula_sum        ' C30 H38 O4 '
_cod_database_code               4021095
Dimerization of Butenolide Structures. A Biomimetic Approach to the Dimeric Sesquiterpene Lactones (±)-Biatractylolide and (±)-Biepiasterolide
Sharanjeet K. Bagal; Robert M. Adlington; Jack E. Baldwin; Rodolfo Marquez; Journal of Organic Chemistry 69 (2004) 9100–9108; doi:10.1021/jo0488053

data_4021096
_publ_section_title
;
 Dimerization of Butenolide Structures. A Biomimetic Approach
 to the Dimeric Sesquiterpene Lactones (+-)-Biatractylolide
 and (+-)-Biepiasterolide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9100
_journal_page_last               9108
_journal_paper_doi               10.1021/jo0488053
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C15 H20 O3 '
_chemical_formula_sum            'C15 H20 O3'
_chemical_formula_weight         248.32
_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                 91.3727(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2308(4)
_cell_length_b                   6.6948(3)
_cell_length_c                   15.6664(6)
_cell_measurement_temperature    150
_cell_volume                     1282.44(9)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.286
_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_original_formula_sum        ' C15 H20 O3 '
_cod_database_code               4021096
Synthesis of Functionalmeso-Aryl Porphomonomethenes and Porphodimethenes: Application to the Preparation of a Chiral Calix[4]phyrin Dimer
Bernátková, Markéta; Andrioletti, Bruno; Král, Vladimír; Rose, Eric; Vaissermann, Jacqueline; Journal of Organic Chemistry 69 (2004) 8140–8143; doi:10.1021/jo0488558

data_4021097
_publ_section_title
;
 Synthesis of Functionalmeso-Aryl Porphomonomethenes and Porphodimethenes:
 Application to the Preparation of a Chiral Calix[4]phyrin Dimer
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   23
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8140
_journal_page_last               8143
_journal_paper_doi               10.1021/jo0488558
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C32 H34 N5 O2 '
_chemical_formula_sum            'C32 H34 N5 O2'
_chemical_formula_weight         520.66
_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                93.10(2)
_cell_angle_beta                 100.37(2)
_cell_angle_gamma                113.81(2)
_cell_formula_units_Z            2
_cell_length_a                   10.318(3)
_cell_length_b                   11.071(2)
_cell_length_c                   13.310(3)
_cell_measurement_temperature    295
_cell_volume                     1354.7(6)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.28
_refine_ls_R_factor_obs          0.0716
_refine_ls_wR_factor_obs         0.0665
_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_original_formula_sum        ' C32 H34 N5 O2 '
_cod_database_code               4021097
One-Pot Synthesis of Helical Aromatics: Stereoselectivity, Stability against Racemization, and Assignment of Absolute Configuration Assisted by Experimental and Theoretical Circular Dichroism
Masashi Watanabe; Hiroshi Suzuki; Yasutaka Tanaka; Toshimasa Ishida; Tatsuo Oshikawa; Akiyoshi Tori-i; Journal of Organic Chemistry 69 (2004) 7794–7801; doi:10.1021/jo048858k

data_4021098
_publ_section_title
;
 One-Pot Synthesis of Helical Aromatics: Stereoselectivity,
 Stability against Racemization, and Assignment of Absolute
 Configuration Assisted by Experimental and Theoretical Circular Dichroism
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7794
_journal_page_last               7801
_journal_paper_doi               10.1021/jo048858k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C24 H20 N2'
_chemical_formula_sum            'C24 H20 N2'
_chemical_formula_weight         336.44
_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
_cell_angle_beta                 90.176(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.220(6)
_cell_length_b                   9.111(2)
_cell_length_c                   16.230(4)
_cell_measurement_temperature    153.1
_cell_volume                     3433.4(16)
_exptl_crystal_density_diffrn    1.302
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021098
One-Pot Synthesis of Helical Aromatics: Stereoselectivity, Stability against Racemization, and Assignment of Absolute Configuration Assisted by Experimental and Theoretical Circular Dichroism
Masashi Watanabe; Hiroshi Suzuki; Yasutaka Tanaka; Toshimasa Ishida; Tatsuo Oshikawa; Akiyoshi Tori-i; Journal of Organic Chemistry 69 (2004) 7794–7801; doi:10.1021/jo048858k

data_4021099
_publ_section_title
;
 One-Pot Synthesis of Helical Aromatics: Stereoselectivity,
 Stability against Racemization, and Assignment of Absolute
 Configuration Assisted by Experimental and Theoretical Circular Dichroism
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7794
_journal_page_last               7801
_journal_paper_doi               10.1021/jo048858k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C24 H18 N2 '
_chemical_formula_sum            'C24 H18 N2'
_chemical_formula_weight         334.42
_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                 90.122(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.980(3)
_cell_length_b                   12.096(5)
_cell_length_c                   17.014(7)
_cell_measurement_temperature    173.1
_cell_volume                     1642.4(12)
_exptl_crystal_density_diffrn    1.352
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H18 N2 '
_cod_database_code               4021099
A Flexible Enantioselective Synthesis of the Isofurans
Douglass F. Taber; Yongchun Pan; Xia Zhao; Journal of Organic Chemistry 69 (2004) 7234–7240; doi:10.1021/jo048863o

data_4021100
_publ_section_title
;
 A Flexible Enantioselective Synthesis of the Isofurans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7234
_journal_page_last               7240
_journal_paper_doi               10.1021/jo048863o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C14 H22 O5'
_chemical_formula_weight         270.32
_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                   5.546(2)
_cell_length_b                   9.811(4)
_cell_length_c                   26.178(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1424.2(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.261
_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               4021100
Phosphaadamantanes as Ligands for Palladium Catalyzed Cross-Coupling Chemistry: Library Synthesis, Characterization, and Screening in the Suzuki Coupling of Alkyl Halides and Tosylates Containing β-Hydrogens with Boronic Acids and Alkylboranes
Tim Brenstrum; David A. Gerristma; George M. Adjabeng; Christopher S. Frampton; James Britten; Alan J. Robertson; James McNulty; Alfredo Capretta; Journal of Organic Chemistry 69 (2004) 7635–7639; doi:10.1021/jo048875+

data_4021101
_publ_section_title
;
 Phosphaadamantanes as Ligands for Palladium Catalyzed Cross-Coupling
 Chemistry: Library Synthesis, Characterization, and Screening
 in the Suzuki Coupling of Alkyl Halides and Tosylates Containing
 \b-Hydrogens with Boronic Acids and Alkylboranes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7635
_journal_page_last               7639
_journal_paper_doi               10.1021/jo048875+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C18 H25 O5 P'
_chemical_formula_sum            'C18 H25 O5 P'
_chemical_formula_weight         352.35
_chemical_melting_point          282
_chemical_name_common            2,4-dimethoxyphenylphosphaadamantane
_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                83.4460(10)
_cell_angle_beta                 76.3320(10)
_cell_angle_gamma                89.2410(10)
_cell_formula_units_Z            2
_cell_length_a                   8.02170(10)
_cell_length_b                   8.16080(10)
_cell_length_c                   14.4538(2)
_cell_measurement_temperature    295(2)
_cell_volume                     913.30(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.281
_cod_database_code               4021101
Preparation and Characterization of Regioisomerically Pure 1,7-Disubstituted Perylene Bisimide Dyes
Frank Würthner; Vladimir Stepanenko; Zhijian Chen; Chantu R. Saha-Möller; Nikolaus Kocher; Dietmar Stalke; Journal of Organic Chemistry 69 (2004) 7933–7939; doi:10.1021/jo048880d

data_4021102
_publ_section_title
;
 Preparation and Characterization of Regioisomerically Pure
 1,7-Disubstituted Perylene Bisimide Dyes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7933
_journal_page_last               7939
_journal_paper_doi               10.1021/jo048880d
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C73 H54 Br4 Cl2 N4 O8'
_chemical_formula_weight         1505.74
_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                72.6050(10)
_cell_angle_beta                 81.3230(10)
_cell_angle_gamma                70.8890(10)
_cell_length_a                   10.9311(8)
_cell_length_b                   14.0064(10)
_cell_length_c                   21.9075(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.656
_cod_database_code               4021102
Novel Ene Trimerization of 1-Phenylcyclopropene
Gon-Ann Lee; Chih-Yi Chang; Journal of Organic Chemistry 69 (2004) 8949–8951; doi:10.1021/jo048889f

data_4021103
_publ_section_title
;
 Novel Ene Trimerization of 1-Phenylcyclopropene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8949
_journal_page_last               8951
_journal_paper_doi               10.1021/jo048889f
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C23 H22'
_chemical_formula_weight         298.41
_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                79.941(11)
_cell_angle_beta                 79.903(7)
_cell_angle_gamma                89.979(11)
_cell_formula_units_Z            4
_cell_length_a                   9.8109(10)
_cell_length_b                   10.142(2)
_cell_length_c                   17.835(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1719.4(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.153
_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               4021103