LMucko/crystallography-open-database huggingface dataset:
Catalytic Cyclopropanation of Alkenes via (2-Furyl)carbene Complexes from 1-Benzoyl-cis-1-buten-3-yne with Transition Metal Compounds
Koji Miki; Tomomi Yokoi; Fumiaki Nishino; Yumiko Kato; Yosuke Washitake; Kouichi Ohe; Sakae Uemura; Journal of Organic Chemistry 69 (2004) 1557–1564; doi:10.1021/jo0352732

data_4020859
_publ_section_title
;
 Catalytic Cyclopropanation of Alkenes via (2-Furyl)carbene
 Complexes from 1-Benzoyl-cis-1-buten-3-yne
 with Transition Metal Compounds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1557
_journal_page_last               1564
_journal_paper_doi               10.1021/jo0352732
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H28 O2 '
_chemical_formula_sum            'C30 H28 O2'
_chemical_formula_weight         420.55
_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                 107.198(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8511(7)
_cell_length_b                   14.341(1)
_cell_length_c                   9.5857(8)
_cell_measurement_temperature    296.1
_cell_volume                     1162.4(2)
_exptl_crystal_density_diffrn    1.201
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H28 O2 '
_cod_database_code               4020859
Catalytic Cyclopropanation of Alkenes via (2-Furyl)carbene Complexes from 1-Benzoyl-cis-1-buten-3-yne with Transition Metal Compounds
Koji Miki; Tomomi Yokoi; Fumiaki Nishino; Yumiko Kato; Yosuke Washitake; Kouichi Ohe; Sakae Uemura; Journal of Organic Chemistry 69 (2004) 1557–1564; doi:10.1021/jo0352732

data_4020860
_publ_section_title
;
 Catalytic Cyclopropanation of Alkenes via (2-Furyl)carbene
 Complexes from 1-Benzoyl-cis-1-buten-3-yne
 with Transition Metal Compounds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1557
_journal_page_last               1564
_journal_paper_doi               10.1021/jo0352732
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C20 H22 O2 '
_chemical_formula_sum            'C20 H22 O2'
_chemical_formula_weight         294.39
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9721(3)
_cell_length_b                   8.8039(2)
_cell_length_c                   11.4004(3)
_cell_measurement_temperature    173.15
_cell_volume                     1603.09(5)
_exptl_crystal_density_diffrn    1.220
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-100.0' was changed to
'173.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C20 H22 O2 '
_cod_database_code               4020860
Molecular Tectonics. Porous Hydrogen-Bonded Networks Built from Derivatives of Pentaerythrityl Tetraphenyl Ether
Dominic Laliberté; Thierry Maris; James D. Wuest; Journal of Organic Chemistry 69 (2004) 1776–1787; doi:10.1021/jo035311h

data_4020861
_publ_section_title
;
 Molecular Tectonics. Porous Hydrogen-Bonded Networks
 Built from Derivatives of Pentaerythrityl Tetraphenyl Ether
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1776
_journal_page_last               1787
_journal_paper_doi               10.1021/jo035311h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C41 H40 N20 O4, 6(C4 H8 O2), 5(C2 H6 O S)'
_chemical_formula_sum            'C74 H119 N20 O21 S5'
_chemical_formula_weight         1785.19
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_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                   25.711(2)
_cell_length_b                   37.260(3)
_cell_length_c                   10.0841(9)
_cell_measurement_temperature    496(2)
_cell_volume                     9660.5(15)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.227
_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 (123 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020861
Molecular Tectonics. Porous Hydrogen-Bonded Networks Built from Derivatives of Pentaerythrityl Tetraphenyl Ether
Dominic Laliberté; Thierry Maris; James D. Wuest; Journal of Organic Chemistry 69 (2004) 1776–1787; doi:10.1021/jo035311h

data_4020862
_publ_section_title
;
 Molecular Tectonics. Porous Hydrogen-Bonded Networks
 Built from Derivatives of Pentaerythrityl Tetraphenyl Ether
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1776
_journal_page_last               1787
_journal_paper_doi               10.1021/jo035311h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C41 H32 N20 O4, 8(C4 H8 O2)'
_chemical_formula_sum            'C73 H104 N20 O20'
_chemical_formula_weight         1581.76
_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            4
_cell_length_a                   27.7337(10)
_cell_length_b                   27.7337(10)
_cell_length_c                   10.4865(4)
_cell_measurement_temperature    220(2)
_cell_volume                     8065.8(5)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.303
_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.

'_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 (33 times).

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               4020862
Extended Hypervalent 5c-6e Interactions: Linear Alignment of Five C-Se—O—Se-C Atoms in Anthraquinone and 9-Methoxyanthracene Bearing Arylselanyl Groups at the 1,8-Positions
Warô Nakanishi; Satoko Hayashi; Norio Itoh; Journal of Organic Chemistry 69 (2004) 1676–1684; doi:10.1021/jo035393+

data_4020863
_publ_section_title
;
 Extended Hypervalent 5c-6e Interactions:
 Linear Alignment of Five C-Se---O---Se-C Atoms in Anthraquinone
 and 9-Methoxyanthracene Bearing Arylselanyl Groups
 at the 1,8-Positions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1676
_journal_page_last               1684
_journal_paper_doi               10.1021/jo035393+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C26 H16 O2 Se2 '
_chemical_formula_sum            'C26 H16 O2 Se2'
_chemical_formula_weight         518.33
_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                 93.58(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.412(2)
_cell_length_b                   16.002(2)
_cell_length_c                   17.682(2)
_cell_measurement_temperature    298.2
_cell_volume                     2092.9(7)
_diffrn_ambient_temperature      298.2
_exptl_crystal_density_diffrn    1.645
_refine_ls_R_factor_obs          0.0464
_refine_ls_wR_factor_obs         0.0291
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H16 O2 Se2 '
_cod_database_code               4020863
Extended Hypervalent 5c-6e Interactions: Linear Alignment of Five C-Se—O—Se-C Atoms in Anthraquinone and 9-Methoxyanthracene Bearing Arylselanyl Groups at the 1,8-Positions
Warô Nakanishi; Satoko Hayashi; Norio Itoh; Journal of Organic Chemistry 69 (2004) 1676–1684; doi:10.1021/jo035393+

data_4020864
_publ_section_title
;
 Extended Hypervalent 5c-6e Interactions:
 Linear Alignment of Five C-Se---O---Se-C Atoms in Anthraquinone
 and 9-Methoxyanthracene Bearing Arylselanyl Groups
 at the 1,8-Positions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1676
_journal_page_last               1684
_journal_paper_doi               10.1021/jo035393+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C26 H14 Cl2 O2 Se2 '
_chemical_formula_sum            'C26 H14 Cl2 O2 Se2'
_chemical_formula_weight         587.22
_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                 94.41(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.042(4)
_cell_length_b                   17.325(4)
_cell_length_c                   18.471(2)
_cell_measurement_temperature    292.2
_cell_volume                     2246(1)
_diffrn_ambient_temperature      292.2
_exptl_crystal_density_diffrn    1.736
_refine_ls_R_factor_obs          0.0484
_refine_ls_wR_factor_obs         0.0380
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H14 Cl2 O2 Se2 '
_cod_database_code               4020864
Extended Hypervalent 5c-6e Interactions: Linear Alignment of Five C-Se—O—Se-C Atoms in Anthraquinone and 9-Methoxyanthracene Bearing Arylselanyl Groups at the 1,8-Positions
Warô Nakanishi; Satoko Hayashi; Norio Itoh; Journal of Organic Chemistry 69 (2004) 1676–1684; doi:10.1021/jo035393+

data_4020865
_publ_section_title
;
 Extended Hypervalent 5c-6e Interactions:
 Linear Alignment of Five C-Se---O---Se-C Atoms in Anthraquinone
 and 9-Methoxyanthracene Bearing Arylselanyl Groups
 at the 1,8-Positions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1676
_journal_page_last               1684
_journal_paper_doi               10.1021/jo035393+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C27 H20 O Se2 '
_chemical_formula_sum            'C27 H20 O Se2'
_chemical_formula_weight         518.37
_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                96.64(2)
_cell_angle_beta                 102.20(3)
_cell_angle_gamma                106.48(2)
_cell_formula_units_Z            2
_cell_length_a                   10.930(3)
_cell_length_b                   13.673(4)
_cell_length_c                   8.052(2)
_cell_measurement_temperature    298.2
_cell_volume                     1107.9(6)
_diffrn_ambient_temperature      298.2
_exptl_crystal_density_diffrn    1.554
_refine_ls_R_factor_obs          0.0401
_refine_ls_wR_factor_obs         0.0303
_cod_original_formula_sum        'C27 H20 O Se2 '
_cod_database_code               4020865
Extended Hypervalent 5c-6e Interactions: Linear Alignment of Five C-Se—O—Se-C Atoms in Anthraquinone and 9-Methoxyanthracene Bearing Arylselanyl Groups at the 1,8-Positions
Warô Nakanishi; Satoko Hayashi; Norio Itoh; Journal of Organic Chemistry 69 (2004) 1676–1684; doi:10.1021/jo035393+

data_4020866
_publ_section_title
;
 Extended Hypervalent 5c-6e Interactions:
 Linear Alignment of Five C-Se---O---Se-C Atoms in Anthraquinone
 and 9-Methoxyanthracene Bearing Arylselanyl Groups
 at the 1,8-Positions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1676
_journal_page_last               1684
_journal_paper_doi               10.1021/jo035393+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C26 H18 Se2 '
_chemical_formula_sum            'C26 H18 Se2'
_chemical_formula_weight         488.35
_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                113.59(2)
_cell_angle_beta                 95.42(2)
_cell_angle_gamma                109.39(2)
_cell_formula_units_Z            2
_cell_length_a                   10.598(3)
_cell_length_b                   11.575(3)
_cell_length_c                   9.947(3)
_cell_measurement_temperature    292.2
_cell_volume                     1017.6(6)
_diffrn_ambient_temperature      292.2
_exptl_crystal_density_diffrn    1.594
_refine_ls_R_factor_obs          0.0342
_refine_ls_wR_factor_obs         0.0260
_cod_database_code               4020866
Extended Hypervalent 5c-6e Interactions: Linear Alignment of Five C-Se—O—Se-C Atoms in Anthraquinone and 9-Methoxyanthracene Bearing Arylselanyl Groups at the 1,8-Positions
Warô Nakanishi; Satoko Hayashi; Norio Itoh; Journal of Organic Chemistry 69 (2004) 1676–1684; doi:10.1021/jo035393+

data_4020867
_publ_section_title
;
 Extended Hypervalent 5c-6e Interactions:
 Linear Alignment of Five C-Se---O---Se-C Atoms in Anthraquinone
 and 9-Methoxyanthracene Bearing Arylselanyl Groups
 at the 1,8-Positions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1676
_journal_page_last               1684
_journal_paper_doi               10.1021/jo035393+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C26 H16 Cl2 Se2 '
_chemical_formula_sum            'C26 H16 Cl2 Se2'
_chemical_formula_weight         557.24
_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                92.72(2)
_cell_angle_beta                 97.54(2)
_cell_angle_gamma                95.40(2)
_cell_formula_units_Z            2
_cell_length_a                   10.522(2)
_cell_length_b                   13.161(3)
_cell_length_c                   8.029(2)
_cell_measurement_temperature    299.2
_cell_volume                     1095.4(4)
_diffrn_ambient_temperature      299.2
_exptl_crystal_density_diffrn    1.689
_refine_ls_R_factor_obs          0.0484
_refine_ls_wR_factor_obs         0.0911
_cod_original_formula_sum        'C26 H16 Cl2 Se2 '
_cod_database_code               4020867
Oxidation of cis- and trans-3,5-Di-tert-butyl-3,5-diphenyl- 1,2,4-trithiolanes: Isolation and Properties of the 1-Oxides and the 1,2-Dioxides
Hideaki Oshida; Akihiko Ishii; Juzo Nakayama; Journal of Organic Chemistry 69 (2004) 1695–1703; doi:10.1021/jo0354591

data_4020868
_publ_section_title
;
 Oxidation of cis- and trans-3,5-Di-tert-butyl-3,5-diphenyl-
 1,2,4-trithiolanes: Isolation and Properties
 of the 1-Oxides and the 1,2-Dioxides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1695
_journal_page_last               1703
_journal_paper_doi               10.1021/jo0354591
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C22 H28 O2 S3'
_chemical_formula_sum            'C22 H28 O2 S3'
_chemical_formula_weight         420.656
_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                 130.560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8510(10)
_cell_length_b                   20.845(4)
_cell_length_c                   15.702(2)
_cell_measurement_temperature    298
_cell_volume                     2201.1(5)
_exptl_crystal_density_diffrn    1.269
_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               4020868
Oxidation of cis- and trans-3,5-Di-tert-butyl-3,5-diphenyl- 1,2,4-trithiolanes: Isolation and Properties of the 1-Oxides and the 1,2-Dioxides
Hideaki Oshida; Akihiko Ishii; Juzo Nakayama; Journal of Organic Chemistry 69 (2004) 1695–1703; doi:10.1021/jo0354591

data_4020869
_publ_section_title
;
 Oxidation of cis- and trans-3,5-Di-tert-butyl-3,5-diphenyl-
 1,2,4-trithiolanes: Isolation and Properties
 of the 1-Oxides and the 1,2-Dioxides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1695
_journal_page_last               1703
_journal_paper_doi               10.1021/jo0354591
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C22 H28 O2 S3 '
_chemical_formula_sum            'C22 H28 O2 S3'
_chemical_formula_weight         420.656
_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                 121.6021(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8720(4)
_cell_length_b                   20.9510(9)
_cell_length_c                   13.5318(6)
_cell_measurement_temperature    298
_cell_volume                     2142.3(2)
_exptl_crystal_density_diffrn    1.304
_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               4020869
Oxidation of cis- and trans-3,5-Di-tert-butyl-3,5-diphenyl- 1,2,4-trithiolanes: Isolation and Properties of the 1-Oxides and the 1,2-Dioxides
Hideaki Oshida; Akihiko Ishii; Juzo Nakayama; Journal of Organic Chemistry 69 (2004) 1695–1703; doi:10.1021/jo0354591

data_4020870
_publ_section_title
;
 Oxidation of cis- and trans-3,5-Di-tert-butyl-3,5-diphenyl-
 1,2,4-trithiolanes: Isolation and Properties
 of the 1-Oxides and the 1,2-Dioxides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1695
_journal_page_last               1703
_journal_paper_doi               10.1021/jo0354591
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C22 H28 O S3 '
_chemical_formula_sum            'C22 H28 O S3'
_chemical_formula_weight         404.657
_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                   13.217(4)
_cell_length_b                   15.600(4)
_cell_length_c                   10.223(3)
_cell_measurement_temperature    298
_cell_volume                     2108.0(10)
_exptl_crystal_density_diffrn    1.275
_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               4020870
Oxidation of cis- and trans-3,5-Di-tert-butyl-3,5-diphenyl- 1,2,4-trithiolanes: Isolation and Properties of the 1-Oxides and the 1,2-Dioxides
Hideaki Oshida; Akihiko Ishii; Juzo Nakayama; Journal of Organic Chemistry 69 (2004) 1695–1703; doi:10.1021/jo0354591

data_4020871
_publ_section_title
;
 Oxidation of cis- and trans-3,5-Di-tert-butyl-3,5-diphenyl-
 1,2,4-trithiolanes: Isolation and Properties
 of the 1-Oxides and the 1,2-Dioxides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1695
_journal_page_last               1703
_journal_paper_doi               10.1021/jo0354591
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C22 H28 O S3'
_chemical_formula_sum            'C22 H28 O S3'
_chemical_formula_weight         404.657
_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                86.50(2)
_cell_angle_beta                 79.83(2)
_cell_angle_gamma                71.312(11)
_cell_formula_units_Z            2
_cell_length_a                   6.546(2)
_cell_length_b                   9.620(3)
_cell_length_c                   17.794(5)
_cell_measurement_temperature    298
_cell_volume                     1044.8(5)
_exptl_crystal_density_diffrn    1.286
_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               4020871