LMucko/crystallography-open-database huggingface dataset:
Stereoselective Synthesis of Constrained Oxacyclic Hydroxyethylene Isosteres of Aspartic Protease Inhibitors: Aldol and Mukaiyama Aldol Methodologies for Branched Tetrahydrofuran 2-Carboxylic Acids
Stephen Hanessian; Yihua Hou; Malken Bayrakdarian; Marina Tintelnot-Blomley; Journal of Organic Chemistry 70 (2005) 6735–6745; doi:10.1021/jo050749y

data_4020432
_publ_section_title
;
 Stereoselective Synthesis of Constrained Oxacyclic Hydroxyethylene
 Isosteres of Aspartic Protease Inhibitors: Aldol and Mukaiyama Aldol
 Methodologies for Branched Tetrahydrofuran 2-Carboxylic Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6735
_journal_page_last               6745
_journal_paper_doi               10.1021/jo050749y
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C27 H29 N O3'
_chemical_formula_weight         415.51
_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                 91.3850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9502(2)
_cell_length_b                   9.0380(2)
_cell_length_c                   11.4961(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1137.41(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.213
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34 times).

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               4020432
Stereoselective Synthesis of Constrained Oxacyclic Hydroxyethylene Isosteres of Aspartic Protease Inhibitors: Aldol and Mukaiyama Aldol Methodologies for Branched Tetrahydrofuran 2-Carboxylic Acids
Stephen Hanessian; Yihua Hou; Malken Bayrakdarian; Marina Tintelnot-Blomley; Journal of Organic Chemistry 70 (2005) 6735–6745; doi:10.1021/jo050749y

data_4020433
_publ_section_title
;
 Stereoselective Synthesis of Constrained Oxacyclic Hydroxyethylene
 Isosteres of Aspartic Protease Inhibitors: Aldol and Mukaiyama Aldol
 Methodologies for Branched Tetrahydrofuran 2-Carboxylic Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6735
_journal_page_last               6745
_journal_paper_doi               10.1021/jo050749y
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H45 N O3 Si'
_chemical_formula_weight         495.76
_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                 111.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.445(3)
_cell_length_b                   10.280(3)
_cell_length_c                   12.701(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1517.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.085
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020433
Stereoselective Synthesis of Constrained Oxacyclic Hydroxyethylene Isosteres of Aspartic Protease Inhibitors: Aldol and Mukaiyama Aldol Methodologies for Branched Tetrahydrofuran 2-Carboxylic Acids
Stephen Hanessian; Yihua Hou; Malken Bayrakdarian; Marina Tintelnot-Blomley; Journal of Organic Chemistry 70 (2005) 6735–6745; doi:10.1021/jo050749y

data_4020434
_publ_section_title
;
 Stereoselective Synthesis of Constrained Oxacyclic Hydroxyethylene
 Isosteres of Aspartic Protease Inhibitors: Aldol and Mukaiyama Aldol
 Methodologies for Branched Tetrahydrofuran 2-Carboxylic Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6735
_journal_page_last               6745
_journal_paper_doi               10.1021/jo050749y
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C34 H53 N O2 S2 Si'
_chemical_formula_weight         599.98
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                96.32(3)
_cell_angle_beta                 113.03(2)
_cell_angle_gamma                105.45(3)
_cell_formula_units_Z            1
_cell_length_a                   9.980(2)
_cell_length_b                   10.189(5)
_cell_length_c                   10.210(3)
_cell_measurement_temperature    293(2)
_cell_volume                     893.7(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.115
_cod_database_code               4020434
Intramolecular Hydrogen Bonding (P=O–H) Stabilizes the Chair Conformation of Six-Membered Ring Phosphates
Silvano Cruz-Gregorio; Mario Sánchez; Angel Clara-Sosa; Sylvain Bèrnes; Leticia Quintero; Fernando Sartillo-Piscil; Journal of Organic Chemistry 70 (2005) 7107–7113; doi:10.1021/jo050753+

data_4020435
_publ_section_title
;
 Intramolecular Hydrogen Bonding (P=O--H) Stabilizes
 the Chair Conformation of Six-Membered Ring Phosphates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7107
_journal_page_last               7113
_journal_paper_doi               10.1021/jo050753+
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H25 O8 P'
_chemical_formula_sum            'C18 H25 O8 P'
_chemical_formula_weight         400.35
_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                 96.229(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7176(9)
_cell_length_b                   10.4131(15)
_cell_length_c                   17.571(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1040.0(3)
_diffrn_ambient_temperature      296(1)
_exptl_crystal_density_diffrn    1.279
_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               4020435
Gregory K. Friestad; Cristian Draghici; Mustapha Soukri; Jun Qin; Journal of Organic Chemistry 70 (2005) 6330–6338; doi:10.1021/jo050756m

data_4020436
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6330
_journal_page_last               6338
_journal_paper_doi               10.1021/jo050756m
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C28 H30 N2 O3'
_chemical_formula_weight         442.54
_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            8
_cell_length_a                   18.3858(3)
_cell_length_b                   26.1493(4)
_cell_length_c                   10.2794(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4942.09(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.190
_refine_diff_density_rms         0.042
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1285
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4020436
Annulation of Aromatic Imines via Directed C-H Bond Activation
Reema K. Thalji; Kateri A. Ahrendt; Robert G. Bergman; Jonathan A. Ellman; Journal of Organic Chemistry 70 (2005) 6775–6781; doi:10.1021/jo050757e

data_4020437
_publ_section_title
;
 Annulation of Aromatic Imines via Directed C-H Bond Activation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6775
_journal_page_last               6781
_journal_paper_doi               10.1021/jo050757e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H18 O '
_chemical_formula_sum            'C18 H18 O'
_chemical_formula_weight         250.34
_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
_cell_angle_beta                 98.668(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9344(2)
_cell_length_b                   24.3093(9)
_cell_length_c                   9.4231(4)
_cell_measurement_temperature    150.2
_cell_volume                     1343.86(9)
_exptl_crystal_density_diffrn    1.237
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H18 O '
_cod_database_code               4020437
Electrolytic Partial Fluorination of Organic Compounds. Anodic Fluorination of Spiropyrazoline-5,3'-chroman-4-ones and Thiochromanone Analogues. A Route to Aroyl Fluoride Derivatives
Kamal M. Dawood; Toshio Fuchigami; Journal of Organic Chemistry 70 (2005) 7537–7541; doi:10.1021/jo0507587

data_4020438
_publ_section_title
;
 Electrolytic Partial Fluorination of Organic Compounds.
 Anodic Fluorination of Spiropyrazoline-5,3'-chroman-4-ones
 and Thiochromanone Analogues. A Route to Aroyl
 Fluoride Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7537
_journal_page_last               7541
_journal_paper_doi               10.1021/jo0507587
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C29 H20 Cl F N2 O2'
_chemical_formula_weight         482.92
_chemical_name_common            'compound 6b'
_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                 93.1640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1589(7)
_cell_length_b                   8.0433(2)
_cell_length_c                   18.0403(7)
_cell_measurement_temperature    213(2)
_cell_volume                     2341.14(15)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.370
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020438
Stéphanie Leroy-Lhez; Jérôme Baffreau; Lara Perrin; Eric Levillain; Magali Allain; María-Jesús Blesa; Piétrick Hudhomme; Journal of Organic Chemistry 70 (2005) 6313–6320; doi:10.1021/jo050766n

data_4020439
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6313
_journal_page_last               6320
_journal_paper_doi               10.1021/jo050766n
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C31 H20 Cl4 N2 O5'
_chemical_formula_sum            'C31 H20 Cl4 N2 O5'
_chemical_formula_weight         642.29
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8590(10)
_cell_length_b                   14.567(2)
_cell_length_c                   14.729(2)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2756.0(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.548
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               4020439
Rh(I)-Catalyzed Pauson-Khand Reaction and Cycloisomerization of Allenynes: Selective Preparation of Monocyclic, Bicyclo[m.3.0], and Bicyclo[5.2.0] Ring Systems
Chisato Mukai; Fuyuhiko Inagaki; Tatsunori Yoshida; Katsuya Yoshitani; Yasuyuki Hara; Shinji Kitagaki; Journal of Organic Chemistry 70 (2005) 7159–7171; doi:10.1021/jo050770z

data_4020440
_publ_section_title
;
 Rh(I)-Catalyzed Pauson-Khand Reaction and Cycloisomerization
 of Allenynes: Selective Preparation of Monocyclic,
 Bicyclo[m.3.0], and Bicyclo[5.2.0] Ring Systems
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7159
_journal_page_last               7171
_journal_paper_doi               10.1021/jo050770z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C23 H24 O2 S'
_chemical_formula_weight         364.50
_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                   14.615(1)
_cell_length_b                   15.929(1)
_cell_length_c                   8.391(2)
_cell_volume                     1953.3(5)
_exptl_crystal_density_diffrn    1.239
_cod_original_formula_sum        'C23 H24 O2 S '
_cod_database_code               4020440
Eun Joo Kang; Eun Jin Cho; Mi Kyung Ji; Young Eun Lee; Dong Mok Shin; Soo Young Choi; Young Keun Chung; Jong-Seo Kim; Hie-Joon Kim; Sueg-Geun Lee; Myoung Soo Lah; Eun Lee; Journal of Organic Chemistry 70 (2005) 6321–6329; doi:10.1021/jo0507993

data_4020441
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6321
_journal_page_last               6329
_journal_paper_doi               10.1021/jo0507993
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C64 H94 Ca O16'
_chemical_formula_weight         1159.47
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6369(3)
_cell_length_b                   12.6369(3)
_cell_length_c                   40.5962(9)
_cell_measurement_temperature    293(2)
_cell_volume                     6482.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.188
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TETRAGONAL' changed to 'tetragonal'
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               4020441
Eun Joo Kang; Eun Jin Cho; Mi Kyung Ji; Young Eun Lee; Dong Mok Shin; Soo Young Choi; Young Keun Chung; Jong-Seo Kim; Hie-Joon Kim; Sueg-Geun Lee; Myoung Soo Lah; Eun Lee; Journal of Organic Chemistry 70 (2005) 6321–6329; doi:10.1021/jo0507993

data_4020442
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6321
_journal_page_last               6329
_journal_paper_doi               10.1021/jo0507993
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C66 H99 Cl4 Na O16'
_chemical_formula_weight         1313.24
_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                 112.033(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.427(3)
_cell_length_b                   20.167(4)
_cell_length_c                   13.818(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3468.6(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.257
_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               4020442
1,2-Dioxines Containing Tethered Hydroxyl Functionality as Convenient Precursors for Pyran Syntheses
Thomas D. Avery; Daniela Caiazza; Julie A. Culbert; Dennis K. Taylor; Edward R. T. Tiekink; Journal of Organic Chemistry 70 (2005) 8344–8351; doi:10.1021/jo050806n

data_4020443
_publ_section_title
;
 1,2-Dioxines Containing Tethered Hydroxyl Functionality
 as Convenient Precursors for Pyran Syntheses
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8344
_journal_page_last               8351
_journal_paper_doi               10.1021/jo050806n
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C13 H16 O3'
_chemical_formula_weight         220.26
_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                   5.7086(3)
_cell_length_b                   13.0589(7)
_cell_length_c                   15.2878(8)
_cell_measurement_temperature    223(2)
_cell_volume                     1139.68(10)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.284
_cod_database_code               4020443
1,2-Dioxines Containing Tethered Hydroxyl Functionality as Convenient Precursors for Pyran Syntheses
Thomas D. Avery; Daniela Caiazza; Julie A. Culbert; Dennis K. Taylor; Edward R. T. Tiekink; Journal of Organic Chemistry 70 (2005) 8344–8351; doi:10.1021/jo050806n

data_4020444
_publ_section_title
;
 1,2-Dioxines Containing Tethered Hydroxyl Functionality
 as Convenient Precursors for Pyran Syntheses
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8344
_journal_page_last               8351
_journal_paper_doi               10.1021/jo050806n
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C19 H20 O4'
_chemical_formula_sum            'C19 H20 O4'
_chemical_formula_weight         312.35
_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                 96.181(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.331(3)
_cell_length_b                   10.4015(8)
_cell_length_c                   8.7744(7)
_cell_measurement_temperature    223(2)
_cell_volume                     3205.8(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.294
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020444
1,2-Dioxines Containing Tethered Hydroxyl Functionality as Convenient Precursors for Pyran Syntheses
Thomas D. Avery; Daniela Caiazza; Julie A. Culbert; Dennis K. Taylor; Edward R. T. Tiekink; Journal of Organic Chemistry 70 (2005) 8344–8351; doi:10.1021/jo050806n

data_4020445
_publ_section_title
;
 1,2-Dioxines Containing Tethered Hydroxyl Functionality
 as Convenient Precursors for Pyran Syntheses
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8344
_journal_page_last               8351
_journal_paper_doi               10.1021/jo050806n
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C19 H20 O4'
_chemical_formula_sum            'C19 H20 O4'
_chemical_formula_weight         312.35
_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                 98.301(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5546(5)
_cell_length_b                   39.599(3)
_cell_length_c                   7.3808(6)
_cell_measurement_temperature    223(2)
_cell_volume                     1606.4(2)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.291
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020445
Cristóbal de los Ríos; Louis S. Hegedus; Journal of Organic Chemistry 70 (2005) 6541–6543; doi:10.1021/jo050813b

data_4020446
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6541
_journal_page_last               6543
_journal_paper_doi               10.1021/jo050813b
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_sum            'C30 H33 N O3 Si'
_chemical_formula_weight         483.66
_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                 107.790(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.699(8)
_cell_length_b                   17.054(10)
_cell_length_c                   14.580(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2770(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.160
_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               4020446