LMucko/crystallography-open-database huggingface dataset:
N. R. Conley; R. J. Hung; C. G. Willson; Journal of Organic Chemistry 70 (2005) 4553–4555; doi:10.1021/jo048031q

data_4020200
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4553
_journal_page_last               4555
_journal_paper_doi               10.1021/jo048031q
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C10 H7 Br N2 O2'
_chemical_formula_weight         267.09
_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                 106.6440(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5904(4)
_cell_length_b                   5.7419(2)
_cell_length_c                   16.1679(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1030.91(7)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.721
_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               4020200
N. R. Conley; R. J. Hung; C. G. Willson; Journal of Organic Chemistry 70 (2005) 4553–4555; doi:10.1021/jo048031q

data_4020201
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4553
_journal_page_last               4555
_journal_paper_doi               10.1021/jo048031q
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C10 H7 Br N2 O2'
_chemical_formula_weight         267.09
_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                76.697(2)
_cell_angle_beta                 77.861(2)
_cell_angle_gamma                85.168(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9611(2)
_cell_length_b                   7.5339(2)
_cell_length_c                   11.4495(4)
_cell_measurement_temperature    153(2)
_cell_volume                     488.87(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.814
_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               4020201
Orazio A. Attanasi; Gianfranco Favi; Paolino Filippone; Amalija Golobi; Branko Stanovnik; Jurij Svete; Journal of Organic Chemistry 70 (2005) 4307–4313; doi:10.1021/jo0480343

data_4020202
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4307
_journal_page_last               4313
_journal_paper_doi               10.1021/jo0480343
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C23 H32 N4 O7'
_chemical_formula_sum            'C23 H32 N4 O7'
_chemical_formula_weight         476.53
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   32.547(5)
_cell_length_b                   32.547(5)
_cell_length_c                   12.972(3)
_cell_measurement_temperature    293
_cell_volume                     11900(5)
_exptl_crystal_density_diffrn    1.197
_reflns_d_resolution_high        .759
_reflns_d_resolution_low         16.274
_cod_original_sg_symbol_Hall     -r_3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4020202
Orazio A. Attanasi; Gianfranco Favi; Paolino Filippone; Amalija Golobi; Branko Stanovnik; Jurij Svete; Journal of Organic Chemistry 70 (2005) 4307–4313; doi:10.1021/jo0480343

data_4020203
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4307
_journal_page_last               4313
_journal_paper_doi               10.1021/jo0480343
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H19 N3 O7'
_chemical_formula_sum            'C18 H19 N3 O7'
_chemical_formula_weight         389.36
_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                90.00000
_cell_angle_beta                 96.840(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.8536(1)
_cell_length_b                   12.4334(2)
_cell_length_c                   19.9054(4)
_cell_measurement_temperature    293
_cell_volume                     1929.87(6)
_exptl_crystal_density_diffrn    1.34
_reflns_d_resolution_high        .771
_reflns_d_resolution_low         6.975
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020203
Orazio A. Attanasi; Gianfranco Favi; Paolino Filippone; Amalija Golobi; Branko Stanovnik; Jurij Svete; Journal of Organic Chemistry 70 (2005) 4307–4313; doi:10.1021/jo0480343

data_4020204
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4307
_journal_page_last               4313
_journal_paper_doi               10.1021/jo0480343
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C20 H23 N3 O7'
_chemical_formula_sum            'C20 H23 N3 O7'
_chemical_formula_weight         417.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                84.9176(8)
_cell_angle_beta                 86.9092(7)
_cell_angle_gamma                73.4702(7)
_cell_formula_units_Z            4
_cell_length_a                   10.8538(2)
_cell_length_b                   11.2617(2)
_cell_length_c                   18.0806(3)
_cell_measurement_temperature    293
_cell_volume                     2109.41(6)
_exptl_crystal_density_diffrn    1.314
_cod_database_code               4020204
Wei-Dong Z. Li; Bao-Chun Ma; Journal of Organic Chemistry 70 (2005) 3277–3280; doi:10.1021/jo048046o

data_4020205
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3277
_journal_page_last               3280
_journal_paper_doi               10.1021/jo048046o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C18 H23 N O3'
_chemical_formula_weight         301.37
_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                 91.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.958(2)
_cell_length_b                   16.203(3)
_cell_length_c                   9.101(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1615.5(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.239
_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               4020205
Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Lucia Borsari; Claudia Giorgi; Barbara Valtancoli; Carmen Anda; Antoni Llobet; Journal of Organic Chemistry 70 (2005) 4257–4266; doi:10.1021/jo048142p

data_4020206
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4257
_journal_page_last               4266
_journal_paper_doi               10.1021/jo048142p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety
;
2(C30 H60 N13), Cl12 Na6 O48, 6(Cl O4), 2(Cl), Na
;
_chemical_formula_sum            'C60 H120 Cl20 N26 Na7 O72'
_chemical_formula_weight         3227.76
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.670(2)
_cell_length_b                   21.670(2)
_cell_length_c                   23.534(2)
_cell_measurement_temperature    100(2)
_cell_volume                     9570.3(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.680
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      'R -3'
_cod_database_code               4020206
Gilbert E. Tumambac; Christian Wolf; Journal of Organic Chemistry 70 (2005) 2930–2938; doi:10.1021/jo048399n

data_4020207
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2930
_journal_page_last               2938
_journal_paper_doi               10.1021/jo048399n
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C40 H26 N2'
_chemical_formula_sum            'C40 H26 N2'
_chemical_formula_weight         534.63
_chemical_name_common            dipq
_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                 123.7890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8850(15)
_cell_length_b                   10.3754(8)
_cell_length_c                   16.7388(14)
_cell_measurement_temperature    187(2)
_cell_volume                     2725.8(4)
_diffrn_ambient_temperature      187(2)
_exptl_crystal_density_diffrn    1.303
_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               4020207
Rena Bodner; Bridget K. Marcellino; Alexandra Severino; Abigail L. Smenton; Christian M. Rojas; Journal of Organic Chemistry 70 (2005) 3988–3996; doi:10.1021/jo0500129

data_4020208
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3988
_journal_page_last               3996
_journal_paper_doi               10.1021/jo0500129
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_sum            'C12 H17 N O7'
_chemical_formula_weight         287.27
_chemical_melting_point          442.1(10)
_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                90.00
_cell_angle_beta                 120.2230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9579(19)
_cell_length_b                   7.8494(9)
_cell_length_c                   11.4280(15)
_cell_measurement_temperature    243(2)
_cell_volume                     1391.9(3)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.371
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '168-170 deg C' was changed to
'442.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
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      'C 2'
_cod_database_code               4020208
Eric J. Stoner; Michael S. Allen; Alan C. Christesen; Rodger F. Henry; L. Steven Hollis; Robert Keyes; Ian Marsden; Tamara C. Rehm; Sandeep G. Shiroor; Niru B. Soni; Kent D. Stewart; Journal of Organic Chemistry 70 (2005) 3332–3335; doi:10.1021/jo0500131

data_4020209
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3332
_journal_page_last               3335
_journal_paper_doi               10.1021/jo0500131
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C38 H48 N4 O7'
_chemical_formula_sum            'C38 H48 N4 O7'
_chemical_formula_weight         672.80
_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                   11.8288(3)
_cell_length_b                   17.1521(4)
_cell_length_c                   17.8083(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3613.10(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.237
_cod_database_code               4020209
Eric J. Stoner; Michael S. Allen; Alan C. Christesen; Rodger F. Henry; L. Steven Hollis; Robert Keyes; Ian Marsden; Tamara C. Rehm; Sandeep G. Shiroor; Niru B. Soni; Kent D. Stewart; Journal of Organic Chemistry 70 (2005) 3332–3335; doi:10.1021/jo0500131

data_4020210
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3332
_journal_page_last               3335
_journal_paper_doi               10.1021/jo0500131
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C34 H42 N2 O7'
_chemical_formula_sum            'C34 H42 N2 O7'
_chemical_formula_weight         590.70
_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                   10.4915(3)
_cell_length_b                   16.6596(4)
_cell_length_c                   17.7783(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3107.37(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.263
_cod_database_code               4020210
Jean-Pierre Uttaro; Gérard Audran; Honoré Monti; Journal of Organic Chemistry 70 (2005) 3484–3489; doi:10.1021/jo050039s

data_4020211
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3484
_journal_page_last               3489
_journal_paper_doi               10.1021/jo050039s
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C23 H34 O5 Si'
_chemical_formula_weight         418.59
_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                83.182(3)
_cell_angle_beta                 79.392(4)
_cell_angle_gamma                77.474(4)
_cell_formula_units_Z            2
_cell_length_a                   6.9030(3)
_cell_length_b                   10.8770(7)
_cell_length_c                   16.7280(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1201.08(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.157
_refine_diff_density_rms         0.066
_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               4020211
Xiao-Long Qiu; Feng-Ling Qing; Journal of Organic Chemistry 70 (2005) 3826–3837; doi:10.1021/jo050057+

data_4020212
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3826
_journal_page_last               3837
_journal_paper_doi               10.1021/jo050057+
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C24 H37 F2 N O5 Si'
_chemical_formula_weight         485.64
_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                 91.779(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7526(19)
_cell_length_b                   6.4876(9)
_cell_length_c                   15.415(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1374.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.173
_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               4020212
Xiao-Long Qiu; Feng-Ling Qing; Journal of Organic Chemistry 70 (2005) 3826–3837; doi:10.1021/jo050057+

data_4020213
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3826
_journal_page_last               3837
_journal_paper_doi               10.1021/jo050057+
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C28 H53 F2 N3 O7 Si2'
_chemical_formula_weight         637.91
_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                   10.5215(10)
_cell_length_b                   14.6712(14)
_cell_length_c                   24.061(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3714.1(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.141
_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               4020213
Alex M. Szpilman; Edward E. Korshin; Haim Rozenberg; Mario D. Bachi; Journal of Organic Chemistry 70 (2005) 3618–3632; doi:10.1021/jo050074z

data_4020214
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3618
_journal_page_last               3632
_journal_paper_doi               10.1021/jo050074z
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C15 H26 O4'
_chemical_formula_sum            'C15 H26 O4'
_chemical_formula_weight         270.36
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0030(12)
_cell_length_b                   9.981(2)
_cell_length_c                   26.437(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1584.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.134
_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               4020214
Hideko Koshima; Hirohisa Kawanishi; Masaki Nagano; Haitao Yu; Motoo Shiro; Takaaki Hosoya; Hidehiro Uekusa; Yuji Ohashi; Journal of Organic Chemistry 70 (2005) 4490–4497; doi:10.1021/jo0500784

data_4020215
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4490
_journal_page_last               4497
_journal_paper_doi               10.1021/jo0500784
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H37 N O3'
_chemical_formula_weight         459.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.67(2)
_cell_angle_beta                 103.93(2)
_cell_angle_gamma                88.93(1)
_cell_formula_units_Z            2
_cell_length_a                   8.506(1)
_cell_length_b                   26.258(5)
_cell_length_c                   6.205(2)
_cell_measurement_temperature    296.2
_cell_volume                     1338.6(5)
_exptl_crystal_density_diffrn    1.140
_cod_database_code               4020215