LMucko/crystallography-open-database huggingface dataset:
Chromogenic Charge Transfer Cleft-Type Tetrahydrobenzoxanthene Enantioselective Receptors for Dinitrobenzoylamino Acids
Ana I. Oliva; Luis Simón; Francisco M. Muñiz; Francisca Sanz; Caridad Ruiz-Valero; Joaquń R. Morán; Journal of Organic Chemistry 69 (2004) 6883–6885; doi:10.1021/jo049113h

data_4021173
_publ_section_title
;
 Chromogenic Charge Transfer Cleft-Type Tetrahydrobenzoxanthene
 Enantioselective Receptors for Dinitrobenzoylamino Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6883
_journal_page_last               6885
_journal_paper_doi               10.1021/jo049113h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C41 H45 Cl N4 O4, C10 H9 N3 O7'
_chemical_formula_sum            'C51 H54 Cl N7 O11'
_chemical_formula_weight         976.46
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.022(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.941(8)
_cell_length_b                   13.913(3)
_cell_length_c                   25.759(6)
_cell_measurement_temperature    296(2)
_cell_volume                     11574.8(46)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.121
_refine_ls_R_factor_obs          0.1476
_refine_ls_wR_factor_obs         0.3526
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4021173
Neighboring Group Effect in Pd-Catalyzed Carbonylation Terminated by Lactonization: A Need for a Protective Group and/or DMF
Radan Schiller; Milan Pour; Helena Fáková; Jiři Kuneš; Ivana Císařová; Journal of Organic Chemistry 69 (2004) 6761–6765; doi:10.1021/jo049114+

data_4021174
_publ_section_title
;
 Neighboring Group Effect in Pd-Catalyzed Carbonylation
 Terminated by Lactonization: A Need for a Protective Group and/or DMF
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6761
_journal_page_last               6765
_journal_paper_doi               10.1021/jo049114+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C19 H18 O6'
_chemical_formula_sum            'C19 H18 O6'
_chemical_formula_weight         342.33
_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                 97.3660(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2120(2)
_cell_length_b                   9.6630(2)
_cell_length_c                   14.2280(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1665.11(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.366
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021174
Rational Design of CH/π Interaction Sites in a Basic Resolving Agent
Yuka Kobayashi; Toshie Kurasawa; Kazushi Kinbara; Kazuhiko Saigo; Journal of Organic Chemistry 69 (2004) 7436–7441; doi:10.1021/jo049154d

data_4021175
_publ_section_title
;
 Rational Design of CH/\p Interaction Sites
 in a Basic Resolving Agent
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7436
_journal_page_last               7441
_journal_paper_doi               10.1021/jo049154d
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C23 H25 N O3 '
_chemical_formula_sum            'C23 H25 N O3'
_chemical_formula_weight         363.46
_chemical_name_common
;
(1R,2S)-1-aminobenz[f]indan-2-ol, (S)-2-(3-methylphenyl)propionic acid
;
_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                 98.248(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.112(8)
_cell_length_b                   6.291(4)
_cell_length_c                   13.038(9)
_cell_measurement_temperature    123
_cell_volume                     983.1(12)
_exptl_crystal_density_diffrn    1.228
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C23 H25 N O3 '
_cod_database_code               4021175
Rational Design of CH/π Interaction Sites in a Basic Resolving Agent
Yuka Kobayashi; Toshie Kurasawa; Kazushi Kinbara; Kazuhiko Saigo; Journal of Organic Chemistry 69 (2004) 7436–7441; doi:10.1021/jo049154d

data_4021176
_publ_section_title
;
 Rational Design of CH/\p Interaction Sites
 in a Basic Resolving Agent
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7436
_journal_page_last               7441
_journal_paper_doi               10.1021/jo049154d
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C26 H31 N O3 '
_chemical_formula_sum            'C26 H31 N O3'
_chemical_formula_weight         405.54
_chemical_name_common
;
(1R,2S)-1-aminobenz[f]indan-2-ol, (S)-2-(4-isobutylphenyl)propionic acid
;
_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                 95.48(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.04(2)
_cell_length_b                   6.261(10)
_cell_length_c                   17.58(3)
_cell_measurement_temperature    123
_cell_volume                     1100.0(34)
_exptl_crystal_density_diffrn    1.224
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C26 H31 N O3 '
_cod_database_code               4021176
Rational Design of CH/π Interaction Sites in a Basic Resolving Agent
Yuka Kobayashi; Toshie Kurasawa; Kazushi Kinbara; Kazuhiko Saigo; Journal of Organic Chemistry 69 (2004) 7436–7441; doi:10.1021/jo049154d

data_4021177
_publ_section_title
;
 Rational Design of CH/\p Interaction Sites
 in a Basic Resolving Agent
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7436
_journal_page_last               7441
_journal_paper_doi               10.1021/jo049154d
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C23 H25 N O3 '
_chemical_formula_sum            'C23 H25 N O3'
_chemical_formula_weight         363.45
_chemical_name_common
;
(1R,2S)-1-aminobenz[f]indan-2-ol,(S)-3-phenylbutyric acid
;
_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                 95.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.81(2)
_cell_length_b                   6.099(7)
_cell_length_c                   12.650(10)
_cell_measurement_temperature    123
_cell_volume                     984.1(17)
_exptl_crystal_density_diffrn    1.226
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C23 H25 N O3 '
_cod_database_code               4021177
Rational Design of CH/π Interaction Sites in a Basic Resolving Agent
Yuka Kobayashi; Toshie Kurasawa; Kazushi Kinbara; Kazuhiko Saigo; Journal of Organic Chemistry 69 (2004) 7436–7441; doi:10.1021/jo049154d

data_4021178
_publ_section_title
;
 Rational Design of CH/\p Interaction Sites
 in a Basic Resolving Agent
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7436
_journal_page_last               7441
_journal_paper_doi               10.1021/jo049154d
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C19 H23 N O3 '
_chemical_formula_sum            'C19 H23 N O3'
_chemical_formula_weight         313.40
_chemical_name_common
;
(1S,2R)-1-aminoindan-2-ol,(R)-3-phenylbutyric acid
;
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                97.73(3)
_cell_angle_beta                 99.51(3)
_cell_angle_gamma                75.43(3)
_cell_formula_units_Z            2
_cell_length_a                   11.206(3)
_cell_length_b                   13.618(6)
_cell_length_c                   5.869(3)
_cell_measurement_temperature    296.1
_cell_volume                     850.9(6)
_exptl_crystal_density_diffrn    1.223
_cod_original_formula_sum        'C19 H23 N O3 '
_cod_database_code               4021178
Synthesis of 1,4-Benzodiazepine-3,5-diones
Per Wiklund; Mark Rogers-Evans; Jan Bergman; Journal of Organic Chemistry 69 (2004) 6371–6376; doi:10.1021/jo049169b

data_4021179
_publ_section_title
;
 Synthesis of 1,4-Benzodiazepine-3,5-diones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6371
_journal_page_last               6376
_journal_paper_doi               10.1021/jo049169b
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C11 H11 N3 O3'
_chemical_formula_weight         233.23
_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                 97.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8931(18)
_cell_length_b                   11.851(2)
_cell_length_c                   10.408(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1088.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.424
_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               4021179
Highly Fluorescent Pyreno[2,1-b]pyrroles: First Syntheses, Crystal Structure, and Intriguing Photophysical Properties
Srinivasan Selvi; Shih-Chieh Pu; Yi-Ming Cheng; Jim-Min Fang; Pi-Tai Chou; Journal of Organic Chemistry 69 (2004) 6674–6678; doi:10.1021/jo049192x

data_4021180
_publ_section_title
;
 Highly Fluorescent Pyreno[2,1-b]pyrroles: First Syntheses,
 Crystal Structure, and Intriguing Photophysical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6674
_journal_page_last               6678
_journal_paper_doi               10.1021/jo049192x
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H11 N'
_chemical_formula_weight         241.28
_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                   4.9960(2)
_cell_length_b                   14.4730(7)
_cell_length_c                   16.4550(8)
_cell_measurement_temperature    295(2)
_cell_volume                     1189.81(9)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.347
_refine_ls_R_factor_obs          0.0748
_refine_ls_wR_factor_obs         0.1487
_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               4021180
Highly Fluorescent Pyreno[2,1-b]pyrroles: First Syntheses, Crystal Structure, and Intriguing Photophysical Properties
Srinivasan Selvi; Shih-Chieh Pu; Yi-Ming Cheng; Jim-Min Fang; Pi-Tai Chou; Journal of Organic Chemistry 69 (2004) 6674–6678; doi:10.1021/jo049192x

data_4021181
_publ_section_title
;
 Highly Fluorescent Pyreno[2,1-b]pyrroles: First Syntheses,
 Crystal Structure, and Intriguing Photophysical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6674
_journal_page_last               6678
_journal_paper_doi               10.1021/jo049192x
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C23 H16 N O2'
_chemical_formula_weight         338.37
_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                97.100(2)
_cell_angle_beta                 96.593(2)
_cell_angle_gamma                117.374(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8320(3)
_cell_length_b                   7.9820(5)
_cell_length_c                   15.7750(9)
_cell_measurement_temperature    295(2)
_cell_volume                     852.39(8)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.318
_refine_ls_R_factor_obs          0.0646
_refine_ls_wR_factor_obs         0.1678
_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               4021181
Preparation and Resolution of a Modular Class of Axially Chiral Quinazoline-Containing Ligands and Their Application in Asymmetric Rhodium-Catalyzed Olefin Hydroboration
David J. Connolly; Patrick M. Lacey; Mary McCarthy; Cormac P. Saunders; Anne-Marie Carroll; Richard Goddard; Patrick J. Guiry; Journal of Organic Chemistry 69 (2004) 6572–6589; doi:10.1021/jo049195+

data_4021182
_publ_section_title
;
 Preparation and Resolution of a Modular Class of
 Axially Chiral Quinazoline-Containing Ligands and
 Their Application in Asymmetric Rhodium-Catalyzed
 Olefin Hydroboration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6572
_journal_page_last               6589
_journal_paper_doi               10.1021/jo049195+
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C51 H43 Cl N3 P Pd'
_chemical_formula_sum            'C51 H43 Cl N3 P Pd'
_chemical_formula_weight         870.70
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6243(1)
_cell_length_b                   16.1488(2)
_cell_length_c                   23.9876(4)
_cell_measurement_temperature    100
_cell_volume                     4115.55(9)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.405
_cod_database_code               4021182
Preparation and Resolution of a Modular Class of Axially Chiral Quinazoline-Containing Ligands and Their Application in Asymmetric Rhodium-Catalyzed Olefin Hydroboration
David J. Connolly; Patrick M. Lacey; Mary McCarthy; Cormac P. Saunders; Anne-Marie Carroll; Richard Goddard; Patrick J. Guiry; Journal of Organic Chemistry 69 (2004) 6572–6589; doi:10.1021/jo049195+

data_4021183
_publ_section_title
;
 Preparation and Resolution of a Modular Class of
 Axially Chiral Quinazoline-Containing Ligands and
 Their Application in Asymmetric Rhodium-Catalyzed
 Olefin Hydroboration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6572
_journal_page_last               6589
_journal_paper_doi               10.1021/jo049195+
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C48 H45 Cl N3 P Pd'
_chemical_formula_sum            'C48 H45 Cl N3 P Pd'
_chemical_formula_weight         836.69
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2921(1)
_cell_length_b                   14.3043(2)
_cell_length_c                   21.8897(2)
_cell_measurement_temperature    293
_cell_volume                     4161.98(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.335
_cod_database_code               4021183
Preparation and Resolution of a Modular Class of Axially Chiral Quinazoline-Containing Ligands and Their Application in Asymmetric Rhodium-Catalyzed Olefin Hydroboration
David J. Connolly; Patrick M. Lacey; Mary McCarthy; Cormac P. Saunders; Anne-Marie Carroll; Richard Goddard; Patrick J. Guiry; Journal of Organic Chemistry 69 (2004) 6572–6589; doi:10.1021/jo049195+

data_4021184
_publ_section_title
;
 Preparation and Resolution of a Modular Class of
 Axially Chiral Quinazoline-Containing Ligands and
 Their Application in Asymmetric Rhodium-Catalyzed
 Olefin Hydroboration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6572
_journal_page_last               6589
_journal_paper_doi               10.1021/jo049195+
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C44 H37 N3 P Pd 1+, P F6 1-, 2(C H Cl3)'
_chemical_formula_sum            'C46 H39 Cl6 F6 N3 P2 Pd'
_chemical_formula_weight         1128.84
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2070(7)
_cell_length_b                   13.9716(8)
_cell_length_c                   25.6685(14)
_cell_measurement_temperature    100
_cell_volume                     4736.4(5)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.583
_cod_database_code               4021184
Preparation and Resolution of a Modular Class of Axially Chiral Quinazoline-Containing Ligands and Their Application in Asymmetric Rhodium-Catalyzed Olefin Hydroboration
David J. Connolly; Patrick M. Lacey; Mary McCarthy; Cormac P. Saunders; Anne-Marie Carroll; Richard Goddard; Patrick J. Guiry; Journal of Organic Chemistry 69 (2004) 6572–6589; doi:10.1021/jo049195+

data_4021185
_publ_section_title
;
 Preparation and Resolution of a Modular Class of
 Axially Chiral Quinazoline-Containing Ligands and
 Their Application in Asymmetric Rhodium-Catalyzed
 Olefin Hydroboration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6572
_journal_page_last               6589
_journal_paper_doi               10.1021/jo049195+
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C45 H39 N3 P Pd 1+, P F6 1-, 0.2(H2 O)'
_chemical_formula_sum            'C45 H39.4 F6 N3 O0.2 P2 Pd'
_chemical_formula_weight         907.74
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4972(1)
_cell_length_b                   15.6101(1)
_cell_length_c                   21.7615(2)
_cell_measurement_temperature    100
_cell_volume                     3905.59(6)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.544
_cod_original_formula_sum        'C45 H39.40 F6 N3 O0.20 P2 Pd'
_cod_database_code               4021185
Preparation and Resolution of a Modular Class of Axially Chiral Quinazoline-Containing Ligands and Their Application in Asymmetric Rhodium-Catalyzed Olefin Hydroboration
David J. Connolly; Patrick M. Lacey; Mary McCarthy; Cormac P. Saunders; Anne-Marie Carroll; Richard Goddard; Patrick J. Guiry; Journal of Organic Chemistry 69 (2004) 6572–6589; doi:10.1021/jo049195+

data_4021186
_publ_section_title
;
 Preparation and Resolution of a Modular Class of
 Axially Chiral Quinazoline-Containing Ligands and
 Their Application in Asymmetric Rhodium-Catalyzed
 Olefin Hydroboration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6572
_journal_page_last               6589
_journal_paper_doi               10.1021/jo049195+
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C47 H43 N3 P Pd 1+, P F6 1-'
_chemical_formula_sum            'C47 H43 F6 N3 P2 Pd'
_chemical_formula_weight         932.18
_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                 92.273(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2498(12)
_cell_length_b                   16.1672(17)
_cell_length_c                   11.3790(12)
_cell_measurement_temperature    100
_cell_volume                     2068.0(4)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.497
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021186