LMucko/crystallography-open-database huggingface dataset:
Lewis Acid Catalyzed Allylboration: Discovery, Optimization, and Application to the Formation of Stereogenic Quaternary Carbon Centers
Jason W. J. Kennedy; Dennis G. Hall; Journal of Organic Chemistry 69 (2004) 4412–4428; doi:10.1021/jo049773m

data_4021327
_publ_section_title
;
 Lewis Acid Catalyzed Allylboration: Discovery, Optimization, and
 Application to the Formation of Stereogenic Quaternary Carbon Centers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4412
_journal_page_last               4428
_journal_paper_doi               10.1021/jo049773m
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C13 H13 Br O2'
_chemical_formula_weight         281.14
_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                   10.0541(8)
_cell_length_b                   11.0212(9)
_cell_length_c                   11.2992(9)
_cell_measurement_temperature    193(2)
_cell_volume                     1252.04(17)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.491
_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               4021327
Efficient Proton-Templated Synthesis of 18- to 38-Membered Tetraimino(amino)diphenol Macrocyclic Ligands: Structural Features and Spectroscopic Properties
Bula Dutta; Pradip Bag; Bibhutosh Adhikary; Ulrich Flörke; Kamalaksha Nag; Journal of Organic Chemistry 69 (2004) 5419–5427; doi:10.1021/jo049787s

data_4021328
_publ_section_title
;
 Efficient Proton-Templated Synthesis of 18- to 38-Membered
 Tetraimino(amino)diphenol Macrocyclic Ligands:
 Structural Features and Spectroscopic Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5419
_journal_page_last               5427
_journal_paper_doi               10.1021/jo049787s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         '(C22 H26 N4 O2)(Cl O4)2'
_chemical_formula_sum            'C22 H26 Cl2 N4 O10'
_chemical_formula_weight         577.37
_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                 107.49(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.421(3)
_cell_length_b                   14.720(2)
_cell_length_c                   20.772(4)
_cell_measurement_temperature    203(2)
_cell_volume                     5080.5(15)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.510
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4021328
Efficient Proton-Templated Synthesis of 18- to 38-Membered Tetraimino(amino)diphenol Macrocyclic Ligands: Structural Features and Spectroscopic Properties
Bula Dutta; Pradip Bag; Bibhutosh Adhikary; Ulrich Flörke; Kamalaksha Nag; Journal of Organic Chemistry 69 (2004) 5419–5427; doi:10.1021/jo049787s

data_4021329
_publ_section_title
;
 Efficient Proton-Templated Synthesis of 18- to 38-Membered
 Tetraimino(amino)diphenol Macrocyclic Ligands:
 Structural Features and Spectroscopic Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5419
_journal_page_last               5427
_journal_paper_doi               10.1021/jo049787s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         '(C26 H34 N4 O)(Cl O4)2'
_chemical_formula_sum            'C26 H34 Cl2 N4 O10'
_chemical_formula_weight         633.47
_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                94.63(9)
_cell_angle_beta                 100.47(9)
_cell_angle_gamma                106.95(4)
_cell_formula_units_Z            1
_cell_length_a                   7.655(5)
_cell_length_b                   8.912(4)
_cell_length_c                   11.204(12)
_cell_measurement_temperature    203(2)
_cell_volume                     711.7(9)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.478
_cod_database_code               4021329
Efficient Preparation of a 1,3-Diazidocyclitol as a Versatile 2-Deoxystreptamine Precursor
Guuske F. Busscher; Stan Groothuys; René de Gelder; Floris P. J. T. Rutjes; Floris L. van Delft; Journal of Organic Chemistry 69 (2004) 4477–4481; doi:10.1021/jo049788k

data_4021330
_publ_section_title
;
 Efficient Preparation of a 1,3-Diazidocyclitol
 as a Versatile 2-Deoxystreptamine Precursor
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4477
_journal_page_last               4481
_journal_paper_doi               10.1021/jo049788k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H17 N O5'
_chemical_formula_weight         327.33
_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                71.249(5)
_cell_angle_beta                 78.019(5)
_cell_angle_gamma                84.231(5)
_cell_formula_units_Z            4
_cell_length_a                   7.0838(4)
_cell_length_b                   14.5357(7)
_cell_length_c                   16.0758(9)
_cell_measurement_temperature    208(2)
_cell_volume                     1532.27(14)
_diffrn_ambient_temperature      208(2)
_exptl_crystal_density_diffrn    1.419
_refine_ls_R_factor_obs          0.0608
_refine_ls_wR_factor_obs         0.0967
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (56 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4021330
Efficient Preparation of a 1,3-Diazidocyclitol as a Versatile 2-Deoxystreptamine Precursor
Guuske F. Busscher; Stan Groothuys; René de Gelder; Floris P. J. T. Rutjes; Floris L. van Delft; Journal of Organic Chemistry 69 (2004) 4477–4481; doi:10.1021/jo049788k

data_4021331
_publ_section_title
;
 Efficient Preparation of a 1,3-Diazidocyclitol
 as a Versatile 2-Deoxystreptamine Precursor
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4477
_journal_page_last               4481
_journal_paper_doi               10.1021/jo049788k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H17 N O5'
_chemical_formula_weight         327.33
_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                90.000
_cell_angle_beta                 97.023(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   41.943(3)
_cell_length_b                   7.1885(6)
_cell_length_c                   10.2993(8)
_cell_measurement_temperature    208(2)
_cell_volume                     3082.0(4)
_diffrn_ambient_temperature      208(2)
_exptl_crystal_density_diffrn    1.411
_refine_ls_R_factor_obs          0.0685
_refine_ls_wR_factor_obs         0.1520
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (28 times).

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               4021331
Efficient Preparation of a 1,3-Diazidocyclitol as a Versatile 2-Deoxystreptamine Precursor
Guuske F. Busscher; Stan Groothuys; René de Gelder; Floris P. J. T. Rutjes; Floris L. van Delft; Journal of Organic Chemistry 69 (2004) 4477–4481; doi:10.1021/jo049788k

data_4021332
_publ_section_title
;
 Efficient Preparation of a 1,3-Diazidocyclitol
 as a Versatile 2-Deoxystreptamine Precursor
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4477
_journal_page_last               4481
_journal_paper_doi               10.1021/jo049788k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C12 H24 N6 O3 Si'
_chemical_formula_weight         328.46
_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                 92.494(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7487(7)
_cell_length_b                   8.6317(7)
_cell_length_c                   17.4180(12)
_cell_measurement_temperature    208(2)
_cell_volume                     1764.7(2)
_diffrn_ambient_temperature      208(2)
_exptl_crystal_density_diffrn    1.236
_refine_ls_R_factor_obs          0.0830
_refine_ls_wR_factor_obs         0.1740
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (22 times).

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               4021332
β-Acylvinyl Anion and Dianion Equivalents: Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole: Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
Alan R. Katritzky; Kavita Manju; Anna V. Gromova; Peter J. Steel; Journal of Organic Chemistry 69 (2004) 6018–6023; doi:10.1021/jo049818j

data_4021333
_publ_section_title
;
 \b-Acylvinyl Anion and Dianion Equivalents:
 Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole:
 Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6018
_journal_page_last               6023
_journal_paper_doi               10.1021/jo049818j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C17 H15 N3 O'
_chemical_formula_weight         277.32
_chemical_name_common            trans-(E)-6b
_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                 97.1720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4392(9)
_cell_length_b                   11.2346(9)
_cell_length_c                   12.0911(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1407.0(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.309
_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               4021333
β-Acylvinyl Anion and Dianion Equivalents: Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole: Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
Alan R. Katritzky; Kavita Manju; Anna V. Gromova; Peter J. Steel; Journal of Organic Chemistry 69 (2004) 6018–6023; doi:10.1021/jo049818j

data_4021334
_publ_section_title
;
 \b-Acylvinyl Anion and Dianion Equivalents:
 Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole:
 Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6018
_journal_page_last               6023
_journal_paper_doi               10.1021/jo049818j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H14 Cl N3 O'
_chemical_formula_weight         299.75
_chemical_name_common            syn-(E)-7d
_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                 111.1380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5548(18)
_cell_length_b                   15.0763(13)
_cell_length_c                   10.1838(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2943.5(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.353
_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               4021334
β-Acylvinyl Anion and Dianion Equivalents: Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole: Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
Alan R. Katritzky; Kavita Manju; Anna V. Gromova; Peter J. Steel; Journal of Organic Chemistry 69 (2004) 6018–6023; doi:10.1021/jo049818j

data_4021335
_publ_section_title
;
 \b-Acylvinyl Anion and Dianion Equivalents:
 Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole:
 Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6018
_journal_page_last               6023
_journal_paper_doi               10.1021/jo049818j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H14 Cl N3 O'
_chemical_formula_weight         299.75
_chemical_name_common            syn-(Z)-7d
_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                 110.6100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7929(14)
_cell_length_b                   5.6900(5)
_cell_length_c                   17.5931(16)
_cell_measurement_temperature    163(2)
_cell_volume                     1479.8(2)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.345
_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               4021335
β-Acylvinyl Anion and Dianion Equivalents: Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole: Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
Alan R. Katritzky; Kavita Manju; Anna V. Gromova; Peter J. Steel; Journal of Organic Chemistry 69 (2004) 6018–6023; doi:10.1021/jo049818j

data_4021336
_publ_section_title
;
 \b-Acylvinyl Anion and Dianion Equivalents:
 Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole:
 Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6018
_journal_page_last               6023
_journal_paper_doi               10.1021/jo049818j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H14 Cl N3 O'
_chemical_formula_weight         299.75
_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                   4.8338(9)
_cell_length_b                   11.587(2)
_cell_length_c                   25.819(5)
_cell_measurement_temperature    163(2)
_cell_volume                     1446.1(5)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.377
_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               4021336
β-Acylvinyl Anion and Dianion Equivalents: Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole: Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
Alan R. Katritzky; Kavita Manju; Anna V. Gromova; Peter J. Steel; Journal of Organic Chemistry 69 (2004) 6018–6023; doi:10.1021/jo049818j

data_4021337
_publ_section_title
;
 \b-Acylvinyl Anion and Dianion Equivalents:
 Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole:
 Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6018
_journal_page_last               6023
_journal_paper_doi               10.1021/jo049818j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C23 H19 N3 O'
_chemical_formula_weight         353.41
_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                76.2060(10)
_cell_angle_beta                 76.8860(10)
_cell_angle_gamma                72.7910(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6278(7)
_cell_length_b                   9.6929(9)
_cell_length_c                   13.3975(12)
_cell_measurement_temperature    163(2)
_cell_volume                     905.77(14)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.296
_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               4021337
β-Acylvinyl Anion and Dianion Equivalents: Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole: Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
Alan R. Katritzky; Kavita Manju; Anna V. Gromova; Peter J. Steel; Journal of Organic Chemistry 69 (2004) 6018–6023; doi:10.1021/jo049818j

data_4021338
_publ_section_title
;
 \b-Acylvinyl Anion and Dianion Equivalents:
 Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole:
 Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6018
_journal_page_last               6023
_journal_paper_doi               10.1021/jo049818j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C27 H27 N3 O2'
_chemical_formula_weight         425.52
_chemical_name_common            11
_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                 106.192(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.113(4)
_cell_length_b                   9.571(3)
_cell_length_c                   17.403(5)
_cell_measurement_temperature    168(2)
_cell_volume                     2257.4(12)
_diffrn_ambient_temperature      168(2)
_exptl_crystal_density_diffrn    1.252
_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               4021338
Most Stable Conformation of the Cyclopropane Ring Attached at a Carbon Atom in a 1,2-Dicarba-closo-dodecaborane(12) System
Motonori Tsuji; Journal of Organic Chemistry 69 (2004) 4063–4074; doi:10.1021/jo049854i

data_4021339
_publ_section_title
;
 Most Stable Conformation of the Cyclopropane Ring Attached at
 a Carbon Atom in a 1,2-Dicarba-closo-dodecaborane(12) System
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4063
_journal_page_last               4074
_journal_paper_doi               10.1021/jo049854i
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C5 H16 B10 '
_chemical_formula_sum            'C5 H16 B10'
_chemical_formula_weight         184.28
_chemical_melting_point          30
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.073(3)
_cell_length_b                   7.843(1)
_cell_length_c                   7.270(1)
_cell_measurement_temperature    123.2
_cell_volume                     1144.6(3)
_exptl_crystal_density_diffrn    1.069
_cod_database_code               4021339