LMucko/crystallography-open-database huggingface dataset:
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_4020232
_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            'C16 H17 N O4'
_chemical_formula_weight         287.31
_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                74.70(2)
_cell_angle_beta                 86.06(2)
_cell_angle_gamma                82.38(2)
_cell_formula_units_Z            8
_cell_length_a                   15.528(3)
_cell_length_b                   18.993(4)
_cell_length_c                   10.971(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3091.4(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.235
_cod_database_code               4020232
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi; Journal of Organic Chemistry 70 (2005) 4013–4021; doi:10.1021/jo0501588

data_4020233
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C12 H22 Cl10 O2 Zr2'
_chemical_formula_sum            'C12 H22 Cl10 O2 Zr2'
_chemical_formula_weight         735.24
_chemical_name_common            't-butylacetyl chloride * ZrCl4'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.980(2)
_cell_angle_beta                 86.420(2)
_cell_angle_gamma                76.949(2)
_cell_formula_units_Z            1
_cell_length_a                   6.4741(7)
_cell_length_b                   8.8315(10)
_cell_length_c                   12.1985(14)
_cell_measurement_temperature    123(2)
_cell_volume                     659.18(13)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.852
_cod_database_code               4020233
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi; Journal of Organic Chemistry 70 (2005) 4013–4021; doi:10.1021/jo0501588

data_4020234
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C7 H4 Cl4 F Ga O'
_chemical_formula_sum            'C7 H4 Cl4 F Ga O'
_chemical_formula_weight         334.62
_chemical_name_common            'fluorobenzoyl chloride * GaCl3'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.594(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8905(7)
_cell_length_b                   7.0693(6)
_cell_length_c                   9.3375(7)
_cell_measurement_temperature    123(2)
_cell_volume                     580.27(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.915
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4020234
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi; Journal of Organic Chemistry 70 (2005) 4013–4021; doi:10.1021/jo0501588

data_4020235
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C13 H20 Cl, Cl4 Ga'
_chemical_formula_sum            'C13 H20 Cl5 Ga'
_chemical_formula_weight         423.26
_chemical_name_common            'chloroheptamethylbenzenium GaCl4'
_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                 98.349(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.917(2)
_cell_length_b                   12.313(2)
_cell_length_c                   16.573(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1800.4(6)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.561
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020235
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi; Journal of Organic Chemistry 70 (2005) 4013–4021; doi:10.1021/jo0501588

data_4020236
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C16 H16 Cl8 O2 Ti2'
_chemical_formula_sum            'C16 H16 Cl8 O2 Ti2'
_chemical_formula_weight         619.68
_chemical_name_common            'acetophenone * TiCl4'
_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                 102.361(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8001(8)
_cell_length_b                   11.9340(11)
_cell_length_c                   11.5310(11)
_cell_measurement_temperature    123(2)
_cell_volume                     1182.9(2)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.740
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020236
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi; Journal of Organic Chemistry 70 (2005) 4013–4021; doi:10.1021/jo0501588

data_4020237
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H16 Cl8 O2 Ti2'
_chemical_formula_sum            'C18 H16 Cl8 O2 Ti2'
_chemical_formula_weight         643.70
_chemical_name_common            'hydrindone * TiCl4'
_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                 102.185(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5649(15)
_cell_length_b                   12.261(2)
_cell_length_c                   11.769(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1208.0(4)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.770
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020237
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi; Journal of Organic Chemistry 70 (2005) 4013–4021; doi:10.1021/jo0501588

data_4020238
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H16 Cl8 O2 Zr2, 2(C H2 Cl2)'
_chemical_formula_sum            'C20 H20 Cl12 O2 Zr2'
_chemical_formula_weight         900.20
_chemical_name_common            'hydrindone * ZrCl4'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.44(3)
_cell_angle_beta                 74.06(3)
_cell_angle_gamma                86.43(2)
_cell_formula_units_Z            1
_cell_length_a                   9.389(5)
_cell_length_b                   9.676(3)
_cell_length_c                   10.123(4)
_cell_measurement_temperature    123(2)
_cell_volume                     809.4(6)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.847
_cod_database_code               4020238
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi; Journal of Organic Chemistry 70 (2005) 4013–4021; doi:10.1021/jo0501588

data_4020239
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C7 H5 Cl6 O Sb'
_chemical_formula_sum            'C7 H5 Cl6 O Sb'
_chemical_formula_weight         439.56
_chemical_name_common            'benzoyl chloride*SbCl5'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9723(5)
_cell_length_b                   7.1793(4)
_cell_length_c                   10.5981(6)
_cell_measurement_temperature    123(2)
_cell_volume                     662.87(6)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    2.202
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4020239
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi; Journal of Organic Chemistry 70 (2005) 4013–4021; doi:10.1021/jo0501588

data_4020240
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C14 H10 Cl10 O2 Ti2'
_chemical_formula_sum            'C14 H10 Cl10 O2 Ti2'
_chemical_formula_weight         660.52
_chemical_name_common            'benzoyl chloride * TiCl4'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.311(2)
_cell_angle_beta                 77.905(2)
_cell_angle_gamma                72.173(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1706(8)
_cell_length_b                   8.8513(9)
_cell_length_c                   9.5658(10)
_cell_measurement_temperature    123(2)
_cell_volume                     591.11(10)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.856
_cod_database_code               4020240
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi; Journal of Organic Chemistry 70 (2005) 4013–4021; doi:10.1021/jo0501588

data_4020241
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C16 H14 Cl10 O2 Ti2'
_chemical_formula_sum            'C16 H14 Cl10 O2 Ti2'
_chemical_formula_weight         688.58
_chemical_name_common            'p-toluoyl chloride * TiCl4'
_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                 107.525(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4816(6)
_cell_length_b                   18.3327(14)
_cell_length_c                   9.5736(8)
_cell_measurement_temperature    123(2)
_cell_volume                     1252.15(17)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.826
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020241
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates in Friedel-Crafts Acylations
M.G. Davlieva; S.V. Lindeman; I.S. Neretin; J.K. Kochi; Journal of Organic Chemistry 70 (2005) 4013–4021; doi:10.1021/jo0501588

data_4020242
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C14 H8 Cl10 F2 O2 Ti2'
_chemical_formula_sum            'C14 H8 Cl10 F2 O2 Ti2'
_chemical_formula_weight         696.50
_chemical_name_common            'fluorobenzoyl chloride * TiCl4'
_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                 105.3280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0758(4)
_cell_length_b                   18.5263(11)
_cell_length_c                   9.3579(5)
_cell_measurement_temperature    123(2)
_cell_volume                     1183.08(12)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.955
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020242
Weifeng Shi; Fengping Xiao; Jianbo Wang; Journal of Organic Chemistry 70 (2005) 4318–4322; doi:10.1021/jo050173c

data_4020243
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4318
_journal_page_last               4322
_journal_paper_doi               10.1021/jo050173c
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C15 H14 Cl3 N3 O3'
_chemical_formula_weight         390.64
_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                 94.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.730(2)
_cell_length_b                   19.233(4)
_cell_length_c                   8.9878(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1849.8(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.403
_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               4020243
Ying Cheng; Qing Zhu; Quan Song Li; Otto Meth-Cohn; Journal of Organic Chemistry 70 (2005) 4840–4846; doi:10.1021/jo0501792

data_4020244
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4840
_journal_page_last               4846
_journal_paper_doi               10.1021/jo0501792
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C24 H22 Cl4 O6'
_chemical_formula_weight         548.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.00(3)
_cell_angle_beta                 78.30(3)
_cell_angle_gamma                86.13(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2829(17)
_cell_length_b                   12.724(3)
_cell_length_c                   13.209(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1254.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.451
_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               4020244
Ying Cheng; Qing Zhu; Quan Song Li; Otto Meth-Cohn; Journal of Organic Chemistry 70 (2005) 4840–4846; doi:10.1021/jo0501792

data_4020245
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4840
_journal_page_last               4846
_journal_paper_doi               10.1021/jo0501792
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H28 Br2 Cl2 O10'
_chemical_formula_weight         779.24
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.790(4)
_cell_length_b                   7.9794(16)
_cell_length_c                   22.872(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3246.8(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.594
_cod_database_code               4020245
Claudia Loosli; Chunyang Jia; Shi-Xia Liu; Marco Haas; Maryléne Dias; Eric Levillain; Antonia Neels; Gael Labat; Andreas Hauser; Silvio Decurtins; Journal of Organic Chemistry 70 (2005) 4988–4992; doi:10.1021/jo0501801

data_4020246
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4988
_journal_page_last               4992
_journal_paper_doi               10.1021/jo0501801
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         C18H16N2S6)
_chemical_formula_sum            'C18 H16 N2 S6'
_chemical_formula_weight         452.69
_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                76.683(8)
_cell_angle_beta                 81.060(9)
_cell_angle_gamma                71.790(8)
_cell_formula_units_Z            2
_cell_length_a                   7.8493(9)
_cell_length_b                   8.5693(9)
_cell_length_c                   16.0885(18)
_cell_measurement_temperature    153(2)
_cell_volume                     996.24(19)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.509
_cod_database_code               4020246
Cryptands, Powerful Hosts for Paraquat Derivatives
Feihe Huang; Karen A. Switek; Lev N. Zakharov; Frank R. Fronczek; Carla Slebodnick; Matthew Lam; James A. Golen; William S. Bryant; Philip E. Mason; Arnold L. Rheingold; Ashraf-Khorassani, Mehdi; Harry W. Gibson; Journal of Organic Chemistry 70 (2005) 3231–3241; doi:10.1021/jo050187i

data_4020247
_publ_section_title
;
 Cryptands, Powerful Hosts for Paraquat Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3231
_journal_page_last               3241
_journal_paper_doi               10.1021/jo050187i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H14 F12 N2 P2'
_chemical_formula_weight         476.19
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4612(16)
_cell_length_b                   11.6741(13)
_cell_length_c                   10.6275(11)
_cell_measurement_temperature    218(2)
_cell_volume                     1794.2(3)
_diffrn_ambient_temperature      218(2)
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      0
_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               4020247