LMucko/crystallography-open-database huggingface dataset:
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_4020216
_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            'C27 H29 Cl2 N O3'
_chemical_formula_weight         486.44
_space_group_IT_number           19
_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                   6.3071(3)
_cell_length_b                   12.1522(9)
_cell_length_c                   32.017(2)
_cell_measurement_temperature    93.2
_cell_volume                     2454.0(2)
_exptl_crystal_density_diffrn    1.317
_cod_original_formula_sum        'C27 H29 Cl2 N O3 '
_cod_database_code               4020216
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_4020217
_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            'C27 H29 Cl2 N O3'
_chemical_formula_weight         486.44
_space_group_IT_number           19
_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                   6.3028(5)
_cell_length_b                   12.7985(9)
_cell_length_c                   31.838(4)
_cell_measurement_temperature    296.2
_cell_volume                     2568.2(4)
_exptl_crystal_density_diffrn    1.258
_cod_original_formula_sum        'C27 H29 Cl2 N O3 '
_cod_database_code               4020217
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_4020218
_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            'C27 H29 Cl2 N O3'
_chemical_formula_weight         486.41
_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                   6.275(4)
_cell_length_b                   12.617(8)
_cell_length_c                   31.923(19)
_cell_measurement_temperature    293(2)
_cell_volume                     2527(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.278
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorrombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020218
Shunji Ito; Mariko Ando; Akiko Nomura; Noboru Morita; Chizuko Kabuto; Hidetomo Mukai; Kazuchika Ohta; Jun Kawakami; Atsushi Yoshizawa; Akio Tajiri; Journal of Organic Chemistry 70 (2005) 3939–3949; doi:10.1021/jo0500986

data_4020219
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3939
_journal_page_last               3949
_journal_paper_doi               10.1021/jo0500986
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C35 H37 Co Si2 '
_chemical_formula_sum            'C35 H37 Co Si2'
_chemical_formula_weight         572.78
_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
_cell_angle_beta                 99
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2663
_cell_length_b                   9.2015
_cell_length_c                   21.2939
_cell_measurement_temperature    150.2
_cell_volume                     3336.9487
_exptl_crystal_density_diffrn    1.140
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C35 H37 Co Si2 '
_cod_database_code               4020219
Fátima Churruca; Raul San Martín; Mónica Carril; Urtiaga, M.K.; Xavier Solans.; Imanol Tellitu; Esther Domínguez; Journal of Organic Chemistry 70 (2005) 3178–3187; doi:10.1021/jo0501036

data_4020220
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3178
_journal_page_last               3187
_journal_paper_doi               10.1021/jo0501036
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C22 H17 N'
_chemical_formula_weight         295.37
_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                90.00
_cell_angle_beta                 115.558(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1622(14)
_cell_length_b                   25.266(2)
_cell_length_c                   8.8758(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1651.3(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.188
_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/a'
_cod_database_code               4020220
Gillian E. Morton; Anthony G. M. Barrett; Journal of Organic Chemistry 70 (2005) 3525–3529; doi:10.1021/jo050112e

data_4020221
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3525
_journal_page_last               3529
_journal_paper_doi               10.1021/jo050112e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H11 F O3'
_chemical_formula_weight         222.21
_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                 113.076(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.500(6)
_cell_length_b                   3.962(3)
_cell_length_c                   17.251(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1037.5(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.423
_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               4020221
Gillian E. Morton; Anthony G. M. Barrett; Journal of Organic Chemistry 70 (2005) 3525–3529; doi:10.1021/jo050112e

data_4020222
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3525
_journal_page_last               3529
_journal_paper_doi               10.1021/jo050112e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H10 Br F O3'
_chemical_formula_weight         301.11
_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                   3.9446(3)
_cell_length_b                   15.7446(11)
_cell_length_c                   18.1173(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1125.20(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.777
_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               4020222
Cyclic Nitriles: Diastereoselective Alkylations
Fleming, Fraser F.; Gudipati, Subrahmanyam; Zhang, Zhiyu; Liu, Wang; Steward, Omar W.; Journal of Organic Chemistry 70 (2005) 3845–3849; doi:10.1021/jo0501184

data_4020223
_publ_section_title
;
 Cyclic Nitriles: Diastereoselective Alkylations
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   10
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3845
_journal_page_last               3849
_journal_paper_doi               10.1021/jo0501184
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C12 H21 N O'
_chemical_formula_sum            'C12 H21 N O'
_chemical_formula_weight         195.30
_chemical_melting_point          346.0(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                 91.692(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0517(11)
_cell_length_b                   6.2044(4)
_cell_length_c                   10.8293(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1212.35(13)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      0
_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 '345-347 K' was changed to
'346.0(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               4020223
Yolanda Arroyo; Ángela Meana; J. Félix Rodríguez; Mercedes Santos; M. Ascensión Sanz-Tejedor; José. L. García Ruano; Journal of Organic Chemistry 70 (2005) 3914–3920; doi:10.1021/jo050129x

data_4020224
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3914
_journal_page_last               3920
_journal_paper_doi               10.1021/jo050129x
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C33 H20 N O S3'
_chemical_formula_weight         542.68
_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            8
_cell_length_a                   8.266(3)
_cell_length_b                   11.948(4)
_cell_length_c                   27.816(10)
_cell_measurement_temperature    296(2)
_cell_volume                     2747.3(17)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    2.624
_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               4020224
J. L. García Ruano; Cristina Fajardo; Alberto Fraile; M. Rosario Martín; Journal of Organic Chemistry 70 (2005) 4300–4306; doi:10.1021/jo050131o

data_4020225
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4300
_journal_page_last               4306
_journal_paper_doi               10.1021/jo050131o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H12 O3 S'
_chemical_formula_weight         236.28
_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                 111.5970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.39980(10)
_cell_length_b                   22.1292(2)
_cell_length_c                   8.42970(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1110.02(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      0
_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               4020225
J. L. García Ruano; Cristina Fajardo; Alberto Fraile; M. Rosario Martín; Journal of Organic Chemistry 70 (2005) 4300–4306; doi:10.1021/jo050131o

data_4020226
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4300
_journal_page_last               4306
_journal_paper_doi               10.1021/jo050131o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C13 H14 O3 S'
_chemical_formula_weight         250.30
_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                 107.1880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.85740(10)
_cell_length_b                   7.15660(10)
_cell_length_c                   22.6412(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2454.69(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.355
_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               4020226
Carlos Silva López; Rosana Álvarez; Belén Vaz; Olalla Nieto Faza; Ángel R. de Lera; Journal of Organic Chemistry 70 (2005) 3654–3659; doi:10.1021/jo0501339

data_4020227
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3654
_journal_page_last               3659
_journal_paper_doi               10.1021/jo0501339
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C8 H8 Br I O3'
_chemical_formula_weight         358.95
_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                 90.470(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0985(12)
_cell_length_b                   10.4719(16)
_cell_length_c                   12.3827(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1050.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.270
_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               4020227
Shaolin Zhou; Bin Yan; Yuanhong Liu; Journal of Organic Chemistry 70 (2005) 4006–4012; doi:10.1021/jo050152i

data_4020228
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4006
_journal_page_last               4012
_journal_paper_doi               10.1021/jo050152i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C27 H26 O'
_chemical_formula_weight         366.48
_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                 95.578(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.199(5)
_cell_length_b                   10.4200(17)
_cell_length_c                   38.634(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8494(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.146
_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               4020228
Jacques Eustache; Pierre Van de Weghe; Didier Le Nouen; Hiroshi Uyehara; Chizuko Kabuto; Yoshinori Yamamoto; Journal of Organic Chemistry 70 (2005) 4043–4053; doi:10.1021/jo0501543

data_4020229
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4043
_journal_page_last               4053
_journal_paper_doi               10.1021/jo0501543
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C34 H42 N2 O4.50 '
_chemical_formula_sum            'C34 H42 N2 O4.5'
_chemical_formula_weight         550.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                77.35(2)
_cell_angle_beta                 81.38(2)
_cell_angle_gamma                69.06(1)
_cell_formula_units_Z            2
_cell_length_a                   10.417(2)
_cell_length_b                   11.773(3)
_cell_length_c                   14.433(4)
_cell_measurement_temperature    173.1
_cell_volume                     1608.0(7)
_exptl_crystal_density_diffrn    1.137
_cod_original_formula_sum        'C34 H42 N2 O4.50 '
_cod_database_code               4020229
Jacques Eustache; Pierre Van de Weghe; Didier Le Nouen; Hiroshi Uyehara; Chizuko Kabuto; Yoshinori Yamamoto; Journal of Organic Chemistry 70 (2005) 4043–4053; doi:10.1021/jo0501543

data_4020230
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4043
_journal_page_last               4053
_journal_paper_doi               10.1021/jo0501543
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H42 N2 O4 '
_chemical_formula_sum            'C24 H42 N2 O4'
_chemical_formula_weight         422.61
_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
_cell_angle_beta                 100.5181(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.992(3)
_cell_length_b                   10.203(3)
_cell_length_c                   18.760(5)
_cell_measurement_temperature    173.1
_cell_volume                     2445.0(11)
_exptl_crystal_density_diffrn    1.148
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C24 H42 N2 O4 '
_cod_database_code               4020230
Alessia Bacchi; Mirco Costa; Nicola Della Cà; Bartolo Gabriele; Giuseppe Salerno; Silvia Cassoni; Journal of Organic Chemistry 70 (2005) 4971–4979; doi:10.1021/jo050155v

data_4020231
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4971
_journal_page_last               4979
_journal_paper_doi               10.1021/jo050155v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C10 H13 N O4'
_chemical_formula_weight         211.21
_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                100.19(2)
_cell_angle_beta                 97.74(2)
_cell_angle_gamma                87.12(2)
_cell_formula_units_Z            2
_cell_length_a                   13.914(3)
_cell_length_b                   6.448(2)
_cell_length_c                   6.075(2)
_cell_measurement_temperature    293(2)
_cell_volume                     531.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.320
_cod_database_code               4020231