LMucko/crystallography-open-database huggingface dataset:
Novel Ene Trimerization of 1-Phenylcyclopropene
Gon-Ann Lee; Chih-Yi Chang; Journal of Organic Chemistry 69 (2004) 8949–8951; doi:10.1021/jo048889f

data_4021104
_publ_section_title
;
 Novel Ene Trimerization of 1-Phenylcyclopropene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8949
_journal_page_last               8951
_journal_paper_doi               10.1021/jo048889f
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H16'
_chemical_formula_weight         232.31
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A e a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.625(2)
_cell_length_b                   17.084(6)
_cell_length_c                   7.5931(13)
_cell_measurement_temperature    298(2)
_cell_volume                     1378.2(6)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.12
_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 

2022-01-02
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               4021104
Novel Ene Trimerization of 1-Phenylcyclopropene
Gon-Ann Lee; Chih-Yi Chang; Journal of Organic Chemistry 69 (2004) 8949–8951; doi:10.1021/jo048889f

data_4021105
_publ_section_title
;
 Novel Ene Trimerization of 1-Phenylcyclopropene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8949
_journal_page_last               8951
_journal_paper_doi               10.1021/jo048889f
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C32 H30'
_chemical_formula_weight         414.57
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5785(8)
_cell_length_b                   14.193(3)
_cell_length_c                   19.420(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2364.4(7)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.167
_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               4021105
Electroreductive Intramolecular Coupling of Aromatic β- and γ-Imino Esters: A New Synthetic Method for N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols of Pyrrolidines and Piperidines
Naoki Kise; Kengo Ohya; Kie Arimoto; Yutaka Yamashita; Yuuki Hirano; Tadahiro Ono; Nasuo Ueda; Journal of Organic Chemistry 69 (2004) 7710–7719; doi:10.1021/jo0488917

data_4021106
_publ_section_title
;
 Electroreductive Intramolecular Coupling of Aromatic \b- and
 \g-Imino Esters: A New Synthetic Method for
 N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols
 of Pyrrolidines and Piperidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7710
_journal_page_last               7719
_journal_paper_doi               10.1021/jo0488917
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C12 H15 N O3 '
_chemical_formula_sum            'C12 H15 N O3'
_chemical_formula_weight         221.26
_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                 42.811(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.831(2)
_cell_length_b                   8.845(1)
_cell_length_c                   13.595(2)
_cell_measurement_temperature    296.1
_cell_volume                     1130.2(2)
_exptl_crystal_density_diffrn    1.300
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H15 N O3 '
_cod_database_code               4021106
Electroreductive Intramolecular Coupling of Aromatic β- and γ-Imino Esters: A New Synthetic Method for N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols of Pyrrolidines and Piperidines
Naoki Kise; Kengo Ohya; Kie Arimoto; Yutaka Yamashita; Yuuki Hirano; Tadahiro Ono; Nasuo Ueda; Journal of Organic Chemistry 69 (2004) 7710–7719; doi:10.1021/jo0488917

data_4021107
_publ_section_title
;
 Electroreductive Intramolecular Coupling of Aromatic \b- and
 \g-Imino Esters: A New Synthetic Method for
 N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols
 of Pyrrolidines and Piperidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7710
_journal_page_last               7719
_journal_paper_doi               10.1021/jo0488917
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H14 N2 O3 '
_chemical_formula_sum            'C13 H14 N2 O3'
_chemical_formula_weight         246.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.642(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9726(6)
_cell_length_b                   12.5133(6)
_cell_length_c                   10.5966(7)
_cell_measurement_temperature    296.1
_cell_volume                     1237.5(1)
_exptl_crystal_density_diffrn    1.322
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C13 H14 N2 O3 '
_cod_database_code               4021107
Electroreductive Intramolecular Coupling of Aromatic β- and γ-Imino Esters: A New Synthetic Method for N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols of Pyrrolidines and Piperidines
Naoki Kise; Kengo Ohya; Kie Arimoto; Yutaka Yamashita; Yuuki Hirano; Tadahiro Ono; Nasuo Ueda; Journal of Organic Chemistry 69 (2004) 7710–7719; doi:10.1021/jo0488917

data_4021108
_publ_section_title
;
 Electroreductive Intramolecular Coupling of Aromatic \b- and
 \g-Imino Esters: A New Synthetic Method for
 N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols
 of Pyrrolidines and Piperidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7710
_journal_page_last               7719
_journal_paper_doi               10.1021/jo0488917
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C12 H14 F N O3 '
_chemical_formula_sum            'C12 H14 F N O3'
_chemical_formula_weight         239.25
_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                 42.472(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.994(3)
_cell_length_b                   8.865(3)
_cell_length_c                   13.764(4)
_cell_measurement_temperature    293.1
_cell_volume                     1153.0(5)
_exptl_crystal_density_diffrn    1.378
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H14 F N O3 '
_cod_database_code               4021108
Electroreductive Intramolecular Coupling of Aromatic β- and γ-Imino Esters: A New Synthetic Method for N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols of Pyrrolidines and Piperidines
Naoki Kise; Kengo Ohya; Kie Arimoto; Yutaka Yamashita; Yuuki Hirano; Tadahiro Ono; Nasuo Ueda; Journal of Organic Chemistry 69 (2004) 7710–7719; doi:10.1021/jo0488917

data_4021109
_publ_section_title
;
 Electroreductive Intramolecular Coupling of Aromatic \b- and
 \g-Imino Esters: A New Synthetic Method for
 N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols
 of Pyrrolidines and Piperidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7710
_journal_page_last               7719
_journal_paper_doi               10.1021/jo0488917
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H17 N O3 '
_chemical_formula_sum            'C13 H17 N O3'
_chemical_formula_weight         235.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 27.877(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.495(4)
_cell_length_b                   10.946(3)
_cell_length_c                   15.325(3)
_cell_measurement_temperature    296.1
_cell_volume                     1215.3(5)
_exptl_crystal_density_diffrn    1.286
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C13 H17 N O3 '
_cod_database_code               4021109
Electroreductive Intramolecular Coupling of Aromatic β- and γ-Imino Esters: A New Synthetic Method for N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols of Pyrrolidines and Piperidines
Naoki Kise; Kengo Ohya; Kie Arimoto; Yutaka Yamashita; Yuuki Hirano; Tadahiro Ono; Nasuo Ueda; Journal of Organic Chemistry 69 (2004) 7710–7719; doi:10.1021/jo0488917

data_4021110
_publ_section_title
;
 Electroreductive Intramolecular Coupling of Aromatic \b- and
 \g-Imino Esters: A New Synthetic Method for
 N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols
 of Pyrrolidines and Piperidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7710
_journal_page_last               7719
_journal_paper_doi               10.1021/jo0488917
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C14 H19 N O4 '
_chemical_formula_sum            'C14 H19 N O4'
_chemical_formula_weight         265.31
_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                 105.305(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.717(2)
_cell_length_b                   9.665(2)
_cell_length_c                   14.758(3)
_cell_measurement_temperature    296.1
_cell_volume                     1336.8(4)
_exptl_crystal_density_diffrn    1.318
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H19 N O4 '
_cod_database_code               4021110
Asymmetric Synthesis of C-Aliphatic Homoallylic Amines and Biologically Important Cyclohexenylamine Analogues
Chi-Lik Ken Lee; Hui Yvonne Ling; Teck-Peng Loh; Journal of Organic Chemistry 69 (2004) 7787–7789; doi:10.1021/jo048903o

data_4021111
_publ_section_title
;
 Asymmetric Synthesis of C-Aliphatic Homoallylic Amines
 and Biologically Important Cyclohexenylamine Analogues
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7787
_journal_page_last               7789
_journal_paper_doi               10.1021/jo048903o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C21 H23 Br2 N O2'
_chemical_formula_weight         481.22
_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                94.398(10)
_cell_angle_beta                 97.815(10)
_cell_angle_gamma                110.743(9)
_cell_formula_units_Z            2
_cell_length_a                   9.669(5)
_cell_length_b                   10.054(5)
_cell_length_c                   11.307(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1009.0(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.584
_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               4021111
Stereochemical Features of Lewis Acid-Promoted Glycosidations Involving 4'-Spiroannulated DNA Building Blocks
Leo A. Paquette; Christopher K. Seekamp; Alexandra L. Kahane; David G. Hilmey; Judith Gallucci; Journal of Organic Chemistry 69 (2004) 7442–7447; doi:10.1021/jo048904g

data_4021112
_publ_section_title
;
 Stereochemical Features of Lewis Acid-Promoted Glycosidations
 Involving 4'-Spiroannulated DNA Building Blocks
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7442
_journal_page_last               7447
_journal_paper_doi               10.1021/jo048904g
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C12 H16 N2 O5'
_chemical_formula_sum            'C12 H16 N2 O5'
_chemical_formula_weight         268.27
_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                   7.0620(10)
_cell_length_b                   12.245(2)
_cell_length_c                   13.548(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1171.6(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.521
_cod_database_code               4021112
A New Series of Pyrimidine-Containing Linear Molecules: Their Elegant Crystal Structures and Intriguing Photophysical Properties
Ken-Tsung Wong; Fu-Chuan Fang; Yi-Ming Cheng; Pi-Tai Chou; Gene-Hsiang Lee; Yu Wang; Journal of Organic Chemistry 69 (2004) 8038–8044; doi:10.1021/jo048914h

data_4021113
_publ_section_title
;
 A New Series of Pyrimidine-Containing Linear Molecules:
 Their Elegant Crystal Structures and Intriguing Photophysical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8038
_journal_page_last               8044
_journal_paper_doi               10.1021/jo048914h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H12 N2'
_chemical_formula_weight         280.32
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.7183(8)
_cell_length_b                   4.8658(3)
_cell_length_c                   10.0319(5)
_cell_measurement_temperature    295(2)
_cell_volume                     718.45(7)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.296
_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               4021113
A New Series of Pyrimidine-Containing Linear Molecules: Their Elegant Crystal Structures and Intriguing Photophysical Properties
Ken-Tsung Wong; Fu-Chuan Fang; Yi-Ming Cheng; Pi-Tai Chou; Gene-Hsiang Lee; Yu Wang; Journal of Organic Chemistry 69 (2004) 8038–8044; doi:10.1021/jo048914h

data_4021114
_publ_section_title
;
 A New Series of Pyrimidine-Containing Linear Molecules:
 Their Elegant Crystal Structures and Intriguing Photophysical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8038
_journal_page_last               8044
_journal_paper_doi               10.1021/jo048914h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C25 H20 N2 Si'
_chemical_formula_weight         376.52
_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                   9.6168(5)
_cell_length_b                   11.2035(6)
_cell_length_c                   38.984(2)
_cell_measurement_temperature    295(2)
_cell_volume                     4200.3(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.191
_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               4021114
A New Series of Pyrimidine-Containing Linear Molecules: Their Elegant Crystal Structures and Intriguing Photophysical Properties
Ken-Tsung Wong; Fu-Chuan Fang; Yi-Ming Cheng; Pi-Tai Chou; Gene-Hsiang Lee; Yu Wang; Journal of Organic Chemistry 69 (2004) 8038–8044; doi:10.1021/jo048914h

data_4021115
_publ_section_title
;
 A New Series of Pyrimidine-Containing Linear Molecules:
 Their Elegant Crystal Structures and Intriguing Photophysical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8038
_journal_page_last               8044
_journal_paper_doi               10.1021/jo048914h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H12 N2'
_chemical_formula_weight         304.34
_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                 96.274(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9231(2)
_cell_length_b                   31.2133(13)
_cell_length_c                   8.7400(4)
_cell_measurement_temperature    295(2)
_cell_volume                     1606.17(11)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.259
_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               4021115
Synthesis of Bicyclo[4.n.1]alkanones
Joaquin Montalt; Frédéric Linker; Frédéric Ratel; Michel Miesch; Journal of Organic Chemistry 69 (2004) 6715–6721; doi:10.1021/jo048923q

data_4021116
_publ_section_title
;
 Synthesis of Bicyclo[4.n.1]alkanones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6715
_journal_page_last               6721
_journal_paper_doi               10.1021/jo048923q
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H20 O4'
_chemical_formula_sum            'C13 H20 O4'
_chemical_formula_weight         240.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.154(5)
_cell_angle_beta                 85.562(5)
_cell_angle_gamma                67.839(5)
_cell_formula_units_Z            2
_cell_length_a                   7.3076(4)
_cell_length_b                   8.6592(5)
_cell_length_c                   11.541(1)
_cell_measurement_temperature    294
_cell_volume                     668.14(8)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.19
_cod_database_code               4021116
Mitomycin Synthetic Studies: Stereocontrolled and Convergent Synthesis of a Fully Elaborated Aziridinomitosane
Robert S. Coleman; François-Xavier Felpin; Wei Chen; Journal of Organic Chemistry 69 (2004) 7309–7316; doi:10.1021/jo048924i

data_4021117
_publ_section_title
;
 Mitomycin Synthetic Studies: Stereocontrolled and Convergent
 Synthesis of a Fully Elaborated Aziridinomitosane
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7309
_journal_page_last               7316
_journal_paper_doi               10.1021/jo048924i
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C39 H45 Cl4 N5 O18'
_chemical_formula_weight         1013.60
_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                 93.100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.355(2)
_cell_length_b                   10.513(2)
_cell_length_c                   21.439(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2330.5(8)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.444
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021117