LMucko/crystallography-open-database huggingface dataset:
Diastereoselective dl-Hydrocoupling of Benzalacetones by Electroreduction
Naoki Kise; Yasuo Kitagishi; Nasuo Ueda; Journal of Organic Chemistry 69 (2004) 959–963; doi:10.1021/jo035280q

data_4020791
_publ_section_title
;
 Diastereoselective dl-Hydrocoupling of
 Benzalacetones by Electroreduction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              959
_journal_page_last               963
_journal_paper_doi               10.1021/jo035280q
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C28 H26 O2 '
_chemical_formula_sum            'C28 H26 O2'
_chemical_formula_weight         394.51
_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                 109.164(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.908(2)
_cell_length_b                   8.2274(9)
_cell_length_c                   18.524(2)
_cell_measurement_temperature    293.1
_cell_volume                     2146.1(4)
_exptl_crystal_density_diffrn    1.221
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H26 O2 '
_cod_database_code               4020791
Diastereoselective dl-Hydrocoupling of Benzalacetones by Electroreduction
Naoki Kise; Yasuo Kitagishi; Nasuo Ueda; Journal of Organic Chemistry 69 (2004) 959–963; doi:10.1021/jo035280q

data_4020792
_publ_section_title
;
 Diastereoselective dl-Hydrocoupling of
 Benzalacetones by Electroreduction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              959
_journal_page_last               963
_journal_paper_doi               10.1021/jo035280q
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C28 H26 O2 '
_chemical_formula_sum            'C28 H26 O2'
_chemical_formula_weight         394.51
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                89
_cell_angle_beta                 89
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.392(2)
_cell_length_b                   10.953(1)
_cell_length_c                   28.412(2)
_cell_measurement_temperature    293.1
_cell_volume                     4167.2(8)
_exptl_crystal_density_diffrn    1.258
_cod_original_formula_sum        'C28 H26 O2 '
_cod_database_code               4020792
Electrolytic Partial Fluorination of Organic Compounds. 71. Highly Diastereoselective Anodic Fluorination of Sulfides Having Oxygen-Containing Heterocyclic Groups
Katsutoshi Suzuki; Toshio Fuchigami; Journal of Organic Chemistry 69 (2004) 1276–1282; doi:10.1021/jo035291j

data_4020793
_publ_section_title
;
 Electrolytic Partial Fluorination of Organic Compounds.
 71. Highly Diastereoselective Anodic Fluorination of Sulfides
 Having Oxygen-Containing Heterocyclic Groups
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1276
_journal_page_last               1282
_journal_paper_doi               10.1021/jo035291j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C10 H8 F N O5 S'
_chemical_formula_weight         273.24
_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                 90.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.085(4)
_cell_length_b                   20.080(7)
_cell_length_c                   5.430(2)
_cell_measurement_temperature    213(1)
_cell_volume                     1099.6(6)
_diffrn_ambient_temperature      213(1)
_exptl_crystal_density_diffrn    1.650
_refine_ls_R_factor_obs          0.0869
_refine_ls_wR_factor_obs         0.1760
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020793
Preparation of Bicyclo[3.2.0]heptane-2-endo,7-endo-diols: 1,3-Diols with a Chiral Rigid Backbone
Francesca Peri; Enrico Binassi; Antonio Manetto; Emanuela Marotta; Andrea Mazzanti; Paolo Righi; Noemi Scardovi; Goffredo Rosini; Journal of Organic Chemistry 69 (2004) 1353–1356; doi:10.1021/jo035324v

data_4020794
_publ_section_title
;
 Preparation of Bicyclo[3.2.0]heptane-2-endo,7-endo-diols:
 1,3-Diols with a Chiral Rigid Backbone
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1353
_journal_page_last               1356
_journal_paper_doi               10.1021/jo035324v
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C9 H15 I O2'
_chemical_formula_weight         282.11
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.4301(6)
_cell_length_b                   11.7520(9)
_cell_length_c                   21.9680(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2176.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.722
_cod_database_code               4020794
Intramolecular Chiral Relay at Stereogenic Nitrogen. Synthesis and Application of a New Chiral Auxiliary Derived from (1R,2S)-Norephedrine and Acetone
Shawn R. Hitchcock; David M. Casper; Jeremy F. Vaughn; Jennifer M. Finefield; Gregory M. Ferrence; Joel M. Esken; Journal of Organic Chemistry 69 (2004) 714–718; doi:10.1021/jo035325n

data_4020795
_publ_section_title
;
 Intramolecular Chiral Relay at Stereogenic Nitrogen.
 Synthesis and Application of a New Chiral Auxiliary
 Derived from (1R,2S)-Norephedrine and Acetone
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              714
_journal_page_last               718
_journal_paper_doi               10.1021/jo035325n
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C22 H26 N2 O3 S1'
_chemical_formula_sum            'C22 H26 N2 O3 S'
_chemical_formula_weight         398.51
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6661(6)
_cell_length_b                   9.9694(6)
_cell_length_c                   21.1650(14)
_cell_measurement_temperature    193(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2039.6(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.298
_cod_database_code               4020795
Novel Route to Functionalized Cyclooctanoids via [5+3] Cycloaddition
Urlam Murali Krishna; Kodand D. Deodhar; Girish K. Trivedi; Shaikh M. Mobin; Journal of Organic Chemistry 69 (2004) 967–969; doi:10.1021/jo0353583

data_4020796
_publ_section_title
;
 Novel Route to Functionalized Cyclooctanoids
 via [5+3] Cycloaddition
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              967
_journal_page_last               969
_journal_paper_doi               10.1021/jo0353583
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C12 H16 O5'
_chemical_formula_weight         240.25
_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                90.000
_cell_angle_beta                 98.888(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.4888(5)
_cell_length_b                   15.2345(11)
_cell_length_c                   10.0221(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1129.67(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.413
_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               4020796
Novel Route to Functionalized Cyclooctanoids via [5+3] Cycloaddition
Urlam Murali Krishna; Kodand D. Deodhar; Girish K. Trivedi; Shaikh M. Mobin; Journal of Organic Chemistry 69 (2004) 967–969; doi:10.1021/jo0353583

data_4020797
_publ_section_title
;
 Novel Route to Functionalized Cyclooctanoids
 via [5+3] Cycloaddition
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              967
_journal_page_last               969
_journal_paper_doi               10.1021/jo0353583
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C14 H18 O6'
_chemical_formula_weight         282.28
_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                90.000
_cell_angle_beta                 109.664(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.5020(13)
_cell_length_b                   10.6560(10)
_cell_length_c                   12.9850(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1368.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.370
_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               4020797
A Versatile Stereoselective Synthesis of endo,exo-Furofuranones: Application to the Enantioselective Synthesis of Furofuran Lignans
Nigel A. Swain; Richard C. D. Brown; Gordon Bruton; Journal of Organic Chemistry 69 (2004) 122–129; doi:10.1021/jo035365r

data_4020798
_publ_section_title
;
 A Versatile Stereoselective Synthesis of endo,exo-Furofuranones:
 Application to the Enantioselective Synthesis of Furofuran Lignans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              122
_journal_page_last               129
_journal_paper_doi               10.1021/jo035365r
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H24 O11 S2'
_chemical_formula_weight         528.53
_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                 100.906(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9032(4)
_cell_length_b                   15.6841(12)
_cell_length_c                   12.9404(10)
_cell_measurement_temperature    120(2)
_cell_volume                     1176.47(15)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.492
_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               4020798
A Versatile Stereoselective Synthesis of endo,exo-Furofuranones: Application to the Enantioselective Synthesis of Furofuran Lignans
Nigel A. Swain; Richard C. D. Brown; Gordon Bruton; Journal of Organic Chemistry 69 (2004) 122–129; doi:10.1021/jo035365r

data_4020799
_publ_section_title
;
 A Versatile Stereoselective Synthesis of endo,exo-Furofuranones:
 Application to the Enantioselective Synthesis of Furofuran Lignans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              122
_journal_page_last               129
_journal_paper_doi               10.1021/jo035365r
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H16 O7 S'
_chemical_formula_weight         340.34
_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                   6.98690(10)
_cell_length_b                   10.6937(2)
_cell_length_c                   20.5161(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1532.88(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.475
_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               4020799
A Versatile Stereoselective Synthesis of endo,exo-Furofuranones: Application to the Enantioselective Synthesis of Furofuran Lignans
Nigel A. Swain; Richard C. D. Brown; Gordon Bruton; Journal of Organic Chemistry 69 (2004) 122–129; doi:10.1021/jo035365r

data_4020800
_publ_section_title
;
 A Versatile Stereoselective Synthesis of endo,exo-Furofuranones:
 Application to the Enantioselective Synthesis of Furofuran Lignans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              122
_journal_page_last               129
_journal_paper_doi               10.1021/jo035365r
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H15 Br O3'
_chemical_formula_weight         359.21
_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                 107.376(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3321(2)
_cell_length_b                   13.4800(3)
_cell_length_c                   11.4618(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1523.51(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.566
_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               4020800
A Versatile Stereoselective Synthesis of endo,exo-Furofuranones: Application to the Enantioselective Synthesis of Furofuran Lignans
Nigel A. Swain; Richard C. D. Brown; Gordon Bruton; Journal of Organic Chemistry 69 (2004) 122–129; doi:10.1021/jo035365r

data_4020801
_publ_section_title
;
 A Versatile Stereoselective Synthesis of endo,exo-Furofuranones:
 Application to the Enantioselective Synthesis of Furofuran Lignans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              122
_journal_page_last               129
_journal_paper_doi               10.1021/jo035365r
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H20 O6'
_chemical_formula_weight         356.36
_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                 95.641(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7909(3)
_cell_length_b                   9.3699(4)
_cell_length_c                   15.5907(8)
_cell_measurement_temperature    120(2)
_cell_volume                     841.86(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.406
_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               4020801
Wagner-Meerwein Skeletal Rearrangement of 3-Spiroannulated 6,8a-Epoxy- and 6,8a;7,8-Diepoxyisoquinolines (3-Aza-11-oxatricyclo[6.2.1.0^1,6^]undec-9-enes). Isolation and Identification of 5-Aza-2-oxatricyclo[6.2.1.0^3,9^]undec-3-enes
Fedor I. Zubkov; Eugenia V. Nikitina; Konstantin F. Turchin; Grigorii G. Aleksandrov; Anastasia A. Safronova; Roman S. Borisov; Alexey V. Varlamov; Journal of Organic Chemistry 69 (2004) 432–438; doi:10.1021/jo0353684

data_4020802
_publ_section_title
;
 Wagner-Meerwein Skeletal Rearrangement of
 3-Spiroannulated 6,8a-Epoxy- and 6,8a;7,8-Diepoxyisoquinolines
 (3-Aza-11-oxatricyclo[6.2.1.0^1,6^]undec-9-enes).
 Isolation and Identification of
 5-Aza-2-oxatricyclo[6.2.1.0^3,9^]undec-3-enes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              432
_journal_page_last               438
_journal_paper_doi               10.1021/jo0353684
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H21 Br2 N O2'
_chemical_formula_weight         419.16
_space_group_IT_number           2
_symmetry_cell_setting           ?
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.070(3)
_cell_angle_beta                 111.336(2)
_cell_angle_gamma                102.614(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0331(12)
_cell_length_b                   9.5368(13)
_cell_length_c                   11.1850(16)
_cell_measurement_temperature    110(2)
_cell_volume                     805.77(19)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.728
_cod_database_code               4020802
Wagner-Meerwein Skeletal Rearrangement of 3-Spiroannulated 6,8a-Epoxy- and 6,8a;7,8-Diepoxyisoquinolines (3-Aza-11-oxatricyclo[6.2.1.0^1,6^]undec-9-enes). Isolation and Identification of 5-Aza-2-oxatricyclo[6.2.1.0^3,9^]undec-3-enes
Fedor I. Zubkov; Eugenia V. Nikitina; Konstantin F. Turchin; Grigorii G. Aleksandrov; Anastasia A. Safronova; Roman S. Borisov; Alexey V. Varlamov; Journal of Organic Chemistry 69 (2004) 432–438; doi:10.1021/jo0353684

data_4020803
_publ_section_title
;
 Wagner-Meerwein Skeletal Rearrangement of
 3-Spiroannulated 6,8a-Epoxy- and 6,8a;7,8-Diepoxyisoquinolines
 (3-Aza-11-oxatricyclo[6.2.1.0^1,6^]undec-9-enes).
 Isolation and Identification of
 5-Aza-2-oxatricyclo[6.2.1.0^3,9^]undec-3-enes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              432
_journal_page_last               438
_journal_paper_doi               10.1021/jo0353684
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H25 N O4'
_chemical_formula_weight         319.39
_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                112.099(3)
_cell_angle_beta                 101.216(4)
_cell_angle_gamma                96.596(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1726(17)
_cell_length_b                   9.9030(19)
_cell_length_c                   10.0782(19)
_cell_measurement_temperature    110(2)
_cell_volume                     814.0(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.303
_cod_database_code               4020803
Synthesis of Enantiopure 4-Hydroxypipecolate and 4-Hydroxylysine Derivatives from a Common 4,6-Dioxopiperidinecarboxylate Precursor
J. Marin; C. Didierjean; A. Aubry; J.-R. Casimir; J.-P. Briand; G. Guichard; Journal of Organic Chemistry 69 (2004) 130–141; doi:10.1021/jo0353886

data_4020804
_publ_section_title
;
 Synthesis of Enantiopure 4-Hydroxypipecolate and 4-Hydroxylysine
 Derivatives from a Common 4,6-Dioxopiperidinecarboxylate Precursor
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              130
_journal_page_last               141
_journal_paper_doi               10.1021/jo0353886
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H25 N O6'
_chemical_formula_weight         315.36
_chemical_name_common
;
cis-4-hydroxypiperidinone
;
_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                 101.1450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0100(3)
_cell_length_b                   6.2490(2)
_cell_length_c                   13.8790(5)
_cell_measurement_temperature    293(2)
_cell_volume                     851.79(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.230
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020804