LMucko/crystallography-open-database huggingface dataset:
Stereodifferentiation in the Decay of Triplets and Biradicals Involved in Intramolecular Hydrogen Transfer from Phenols or Indoles to π,π* Aromatic Ketones
Julia Pérez-Prieto; Agustín Lahoz; Francisco Boscá; Ramón Martínez-Mañez; Miguel A. Miranda; Journal of Organic Chemistry 69 (2004) 374–381; doi:10.1021/jo0356199

data_4020832
_publ_section_title
;
 Stereodifferentiation in the Decay of Triplets and Biradicals
 Involved in Intramolecular Hydrogen Transfer
 from Phenols or Indoles to \p,\p* Aromatic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              374
_journal_page_last               381
_journal_paper_doi               10.1021/jo0356199
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C24 H23 N O5 S'
_chemical_formula_weight         437.49
_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                77.78(5)
_cell_angle_beta                 78.13(5)
_cell_angle_gamma                89.88(5)
_cell_formula_units_Z            1
_cell_length_a                   8.056(5)
_cell_length_b                   8.326(5)
_cell_length_c                   8.751(6)
_cell_measurement_temperature    293(2)
_cell_volume                     560.9(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.295
_refine_ls_R_factor_obs          0.0490
_refine_ls_wR_factor_obs         0.1271
_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               4020832
Stereodifferentiation in the Decay of Triplets and Biradicals Involved in Intramolecular Hydrogen Transfer from Phenols or Indoles to π,π* Aromatic Ketones
Julia Pérez-Prieto; Agustín Lahoz; Francisco Boscá; Ramón Martínez-Mañez; Miguel A. Miranda; Journal of Organic Chemistry 69 (2004) 374–381; doi:10.1021/jo0356199

data_4020833
_publ_section_title
;
 Stereodifferentiation in the Decay of Triplets and Biradicals
 Involved in Intramolecular Hydrogen Transfer
 from Phenols or Indoles to \p,\p* Aromatic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              374
_journal_page_last               381
_journal_paper_doi               10.1021/jo0356199
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C23 H21 N O5 S'
_chemical_formula_weight         423.47
_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                79.70(5)
_cell_angle_beta                 74.71(4)
_cell_angle_gamma                87.15(5)
_cell_formula_units_Z            1
_cell_length_a                   7.889(5)
_cell_length_b                   8.294(5)
_cell_length_c                   8.727(5)
_cell_measurement_temperature    298(2)
_cell_volume                     541.9(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.298
_refine_ls_R_factor_obs          0.0297
_refine_ls_wR_factor_obs         0.0835
_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               4020833
Synthesis and Dienophilic Behavior of (S)-2-Cyano-3-(p-tolylsulfinyl)-1,4-benzoquinone
José Luis García Ruano; Carlos Alemparte; Journal of Organic Chemistry 69 (2004) 1405–1408; doi:10.1021/jo035629+

data_4020834
_publ_section_title
;
 Synthesis and Dienophilic Behavior of
 (S)-2-Cyano-3-(p-tolylsulfinyl)-1,4-benzoquinone
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1405
_journal_page_last               1408
_journal_paper_doi               10.1021/jo035629+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C19 H17 N O4 S'
_chemical_formula_weight         355.40
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.11500(10)
_cell_length_b                   7.94110(10)
_cell_length_c                   12.07420(10)
_cell_measurement_temperature    297(2)
_cell_volume                     911.812(16)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.294
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020834
Demonstrating the Synergy of Synthetic, Mechanistic, and Computational Studies in a Regioselective Aniline Synthesis
Ian W. Davies; Jean-François Marcoux; Jeffery T. Kuethe; Michael D. Lankshear; Jeremy D. O. Taylor; Nancy Tsou; Peter G. Dormer; David L. Hughes; K. N. Houk; Vildan Guner; Journal of Organic Chemistry 69 (2004) 1298–1308; doi:10.1021/jo035677u

data_4020835
_publ_section_title
;
 Demonstrating the Synergy of Synthetic, Mechanistic,
 and Computational Studies in a Regioselective Aniline Synthesis
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1298
_journal_page_last               1308
_journal_paper_doi               10.1021/jo035677u
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C17 H18 N2 O5'
_chemical_formula_sum            'C17 H18 N2 O5'
_chemical_formula_weight         330.343
_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                 104.200(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.152(2)
_cell_length_b                   10.857(1)
_cell_length_c                   16.9778(9)
_cell_measurement_temperature    296
_cell_volume                     1635.4(6)
_exptl_crystal_density_diffrn    1.342
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020835
Synthesis and Conformational Studies of Novel Cyclic Peptides Constrained into a 3~10~ Helical Structure by a Heterochiral D-Pro-L-Pro Dipeptide Template
I. Nageshwara Rao; Anima Boruah; S. Kiran Kumar; A. C. Kunwar; A. Sivalakshmi Devi; K. Vyas; Krishnan Ravikumar; Javed Iqbal; Journal of Organic Chemistry 69 (2004) 2181–2184; doi:10.1021/jo030282w

data_4020836
_publ_section_title
;
 Synthesis and Conformational Studies of Novel Cyclic Peptides
 Constrained into a 3~10~ Helical Structure
 by a Heterochiral D-Pro-L-Pro Dipeptide Template
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2181
_journal_page_last               2184
_journal_paper_doi               10.1021/jo030282w
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C19 H30 N4 O4, H2 O'
_chemical_formula_sum            'C19 H32 N4 O5'
_chemical_formula_weight         396.49
_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                 104.695(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7224(8)
_cell_length_b                   10.4293(9)
_cell_length_c                   10.3489(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1015.03(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.297
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C19 H32 N4 O5 '
_cod_database_code               4020836
Origin of Chiral Induction in Radical Reactions with the Diastereoisomers (5R)- and (5S)-5-l-Menthyloxyfuran-2[5H]-one
Sini<sa Marinkovi<c; Cédric Brulé; Norbert Hoffmann; Elise Prost; Jean-Marc Nuzillard; Véonique Bulach; Journal of Organic Chemistry 69 (2004) 1646–1651; doi:10.1021/jo030292x

data_4020837
_publ_section_title
;
 Origin of Chiral Induction in Radical Reactions with
 the Diastereoisomers (5R)- and (5S)-5-l-Menthyloxyfuran-2[5H]-one
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1646
_journal_page_last               1651
_journal_paper_doi               10.1021/jo030292x
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C22 H31 N O3'
_chemical_formula_sum            'C22 H31 N O3'
_chemical_formula_weight         357.50
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.453(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0760(5)
_cell_length_b                   8.1759(3)
_cell_length_c                   14.5553(5)
_cell_measurement_temperature    173
_cell_volume                     2015.5(1)
_diffrn_ambient_temperature      173
_cod_original_sg_symbol_Hall     ' C 2y'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4020837
Diastereo- and Enantioselective Dearomatization of Rhenium-Bound Naphthalenes
Fei Ding; Mark T. Valahovic; Joseph M. Keane; Mitchell R. Anstey; Michal Sabat; Carl O. Trindle; W. Dean Harman; Journal of Organic Chemistry 69 (2004) 2257–2267; doi:10.1021/jo030318k

data_4020838
_publ_section_title
;
 Diastereo- and Enantioselective Dearomatization
 of Rhenium-Bound Naphthalenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2257
_journal_page_last               2267
_journal_paper_doi               10.1021/jo030318k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C31.5 H44 B N8 O4.5 Re'
_chemical_formula_weight         803.76
_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                81.0820(10)
_cell_angle_beta                 72.1760(10)
_cell_angle_gamma                61.7150(10)
_cell_formula_units_Z            4
_cell_length_a                   15.7206(11)
_cell_length_b                   15.8605(11)
_cell_length_c                   18.2303(12)
_cell_measurement_temperature    153(2)
_cell_volume                     3810.4(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.401
_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        'C31.50 H44 B N8 O4.50 Re'
_cod_database_code               4020838
Diastereo- and Enantioselective Dearomatization of Rhenium-Bound Naphthalenes
Fei Ding; Mark T. Valahovic; Joseph M. Keane; Mitchell R. Anstey; Michal Sabat; Carl O. Trindle; W. Dean Harman; Journal of Organic Chemistry 69 (2004) 2257–2267; doi:10.1021/jo030318k

data_4020839
_publ_section_title
;
 Diastereo- and Enantioselective Dearomatization
 of Rhenium-Bound Naphthalenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2257
_journal_page_last               2267
_journal_paper_doi               10.1021/jo030318k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C38 H44 B N7 O8 Re'
_chemical_formula_weight         923.81
_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                96.4390(10)
_cell_angle_beta                 103.1900(10)
_cell_angle_gamma                108.5630(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6577(7)
_cell_length_b                   14.0528(10)
_cell_length_c                   15.9393(11)
_cell_measurement_temperature    153(2)
_cell_volume                     1956.2(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.568
_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               4020839
A Domino Ring-Opening/Epoxidation of 1,2-Dioxines
Ben W. Greatrex; Dennis K. Taylor; Edward R. T. Tiekink; Journal of Organic Chemistry 69 (2004) 2580–2583; doi:10.1021/jo0303315

data_4020840
_publ_section_title
;
 A Domino Ring-Opening/Epoxidation of 1,2-Dioxines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2580
_journal_page_last               2583
_journal_paper_doi               10.1021/jo0303315
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H14 O3'
_chemical_formula_weight         254.27
_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                 103.101(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5102(13)
_cell_length_b                   11.6817(10)
_cell_length_c                   7.7251(7)
_cell_measurement_temperature    223(2)
_cell_volume                     1275.4(2)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.324
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020840
The First and Second Cinchona Rearrangement. Two Fundamental Transformations of Alkaloid Chemistry
M. Heiko Franz; Stefanie Röper; Rudolf Wartchow; H. M. R. Hoffmann; Journal of Organic Chemistry 69 (2004) 2983–2991; doi:10.1021/jo030363s

data_4020841
_publ_section_title
;
The First and Second Cinchona Rearrangement.
  Two Fundamental Transformations of Alkaloid Chemistry
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2983
_journal_page_last               2991
_journal_paper_doi               10.1021/jo030363s
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H23 Cl N2 O'
_chemical_formula_sum            'C20 H23 Cl N2 O'
_chemical_formula_weight         342.85
_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                 94.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.271(2)
_cell_length_b                   7.096(2)
_cell_length_c                   15.278(3)
_cell_measurement_temperature    300(2)
_cell_volume                     893.6(4)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.274
_cod_original_sg_symbol_Hall     P_2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020841
The First and Second Cinchona Rearrangement. Two Fundamental Transformations of Alkaloid Chemistry
M. Heiko Franz; Stefanie Röper; Rudolf Wartchow; H. M. R. Hoffmann; Journal of Organic Chemistry 69 (2004) 2983–2991; doi:10.1021/jo030363s

data_4020842
_publ_section_title
;
  The First and Second Cinchona Rearrangement. Two Fundamental
  Transformations of Alkaloid Chemistry
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2983
_journal_page_last               2991
_journal_paper_doi               10.1021/jo030363s
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H21 Br N2'
_chemical_formula_sum            'C19 H21 Br N2'
_chemical_formula_weight         357.29
_chemical_name_common            (1S,3R,4S,8S,9R)-9-bromo-cinchonane
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        '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                   7.871(2)
_cell_length_b                   10.716(3)
_cell_length_c                   20.540(4)
_cell_measurement_temperature    300(2)
_cell_volume                     1732.5(7)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.370
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;
_cod_database_code               4020842
The First and Second Cinchona Rearrangement. Two Fundamental Transformations of Alkaloid Chemistry
M. Heiko Franz; Stefanie Röper; Rudolf Wartchow; H. M. R. Hoffmann; Journal of Organic Chemistry 69 (2004) 2983–2991; doi:10.1021/jo030363s

data_4020843
_publ_section_title
;
  The First and Second Cinchona Rearrangement. Two Fundamental
  Transformations of Alkaloid Chemistry
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2983
_journal_page_last               2991
_journal_paper_doi               10.1021/jo030363s
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C19 H20 N2'
_chemical_formula_sum            'C19 H20 N2'
_chemical_formula_weight         276.37
_chemical_name_common            E-Cinchene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        '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                   8.641(2)
_cell_length_b                   10.306(2)
_cell_length_c                   17.176(3)
_cell_measurement_temperature    300(2)
_cell_volume                     1529.6(5)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.200
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;
_cod_database_code               4020843
The First and Second Cinchona Rearrangement. Two Fundamental Transformations of Alkaloid Chemistry
M. Heiko Franz; Stefanie Röper; Rudolf Wartchow; H. M. R. Hoffmann; Journal of Organic Chemistry 69 (2004) 2983–2991; doi:10.1021/jo030363s

data_4020844
_publ_section_title
;
  The First and Second Cinchona Rearrangement.
  Two Fundamental Transformations of Alkaloid Chemistry
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2983
_journal_page_last               2991
_journal_paper_doi               10.1021/jo030363s
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration sy
_chemical_formula_moiety         'C19 H22 N2 O'
_chemical_formula_sum            'C19 H22 N2 O'
_chemical_formula_weight         294.39
_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                 90.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.827(2)
_cell_length_b                   13.885(3)
_cell_length_c                   8.545(3)
_cell_measurement_temperature    300(2)
_cell_volume                     809.9(4)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.207
_cod_original_sg_symbol_Hall     P_2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020844
Synthetic and Theoretical Studies of Cyclobuta[1,2:3,4]dicyclopentene. Organocobalt Intermediates in the Construction of the Unsaturated Carbon Skeleton and Their Transformation into Novel Cobaltacyclic Complexes by C-C Insertion
Andrew G. Myers; Miki Sogi; Michael A. Lewis; Stephen P. Arvedson; Journal of Organic Chemistry 69 (2004) 2516–2525; doi:10.1021/jo030368p

data_4020845
_publ_section_title
;
 Synthetic and Theoretical Studies of Cyclobuta[1,2:3,4]dicyclopentene.
 Organocobalt Intermediates in the Construction
 of the Unsaturated Carbon Skeleton and Their Transformation
 into Novel Cobaltacyclic Complexes by C-C Insertion
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2516
_journal_page_last               2525
_journal_paper_doi               10.1021/jo030368p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C10 H14 Br2 O2'
_chemical_formula_sum            'C10 H14 Br2 O2'
_chemical_formula_weight         326.03
_chemical_melting_point          429.0(10)
_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                 96.877(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9571(6)
_cell_length_b                   14.0900(14)
_cell_length_c                   13.5210(14)
_cell_measurement_temperature    213(2)
_cell_volume                     1126.7(2)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.922
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '428-430' was changed to '429.0(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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020845