LMucko/crystallography-open-database huggingface dataset:
1,2-Bis[4-(4-formylphenyl)phenyl]-3,4,5,6-tetraphenylbenzene Ethyl Acetate Disolvate
Song, Qiuling; .; Lebeis, Christopher W.; .; Shen, Xianfeng; .; Ho, Douglas M.; .; Pascal Jr., Robert A.; .; Journal of the American Chemical Society  (2005) –; doi:

data_4100422
_publ_section_title
;
1,2-Bis[4-(4-formylphenyl)phenyl]-3,4,5,6-tetraphenylbenzene
Ethyl Acetate Disolvate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_iupac          'C56 H38 O2 . 2(C4 H8 O2)'
_chemical_formula_moiety         'C56 H38 O2, 2(C4 H8 O2)'
_chemical_formula_structural     'C56 H38 O2 . 2(C4 H8 O2)'
_chemical_formula_sum            'C64 H54 O6'
_chemical_formula_weight         919.07
_chemical_melting_point          542.1(10)
_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                 95.872(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6499(2)
_cell_length_b                   19.9833(3)
_cell_length_c                   20.8163(3)
_cell_measurement_temperature    200(2)
_cell_volume                     4820.68(13)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.266
_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 '268-270\%' was changed to
'542.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100422
; Journal of the American Chemical Society  (2005) –; doi:

data_4100423
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C17 H19 I N2 O9'
_chemical_formula_sum            'C17 H19 I N2 O9'
_chemical_formula_weight         522.24
_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                 91.813(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1326(16)
_cell_length_b                   5.8396(8)
_cell_length_c                   26.555(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2035.5(4)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.704
_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_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100423
; Journal of the American Chemical Society  (2005) –; doi:

data_4100424
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C30 H8 F10 O2 S4'
_chemical_formula_weight         718.60
_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                 94.259(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   53.617(12)
_cell_length_b                   7.4030(17)
_cell_length_c                   6.5735(15)
_cell_measurement_temperature    153(2)
_cell_volume                     2602.0(10)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.834
_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               4100424
; Journal of the American Chemical Society  (2005) –; doi:

data_4100425
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C30 H18 O2 S4'
_chemical_formula_weight         538.68
_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                 93.137(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0174(8)
_cell_length_b                   7.4293(10)
_cell_length_c                   52.685(7)
_cell_measurement_temperature    153(2)
_cell_volume                     2351.8(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.521
_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               4100425
Thermal and Photo-control of the Equilibrium between a Phosphinoazobenzene and an Inner Phosphonium Salt
Masaki Yamamura; Naokazu Kano; Takayuki Kawashima; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja054293d

data_4100426
_publ_section_title
;
Thermal and Photo-control of the Equilibrium between
a Phosphinoazobenzene and an Inner Phosphonium Salt
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054293d
_journal_year                    2005
_chemical_formula_moiety         'C24 H19 N2 P'
_chemical_formula_sum            'C24 H19 N2 P'
_chemical_formula_weight         366.38
_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                 92.8030(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.043(4)
_cell_length_b                   10.218(4)
_cell_length_c                   16.867(6)
_cell_measurement_temperature    120(2)
_cell_volume                     1901.1(12)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.280
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100426
Anion Binding Motifs: Topicity and Charge in Amidocryptands
Kang Sung-Ok; Powell, Douglas; Bowman-James, Kristin; Journal of the American Chemical Society  (2005) –; doi:

data_4100427
_publ_section_title
;
Anion Binding Motifs:  Topicity and Charge in Amidocryptands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety
'(C39 H51 N11 O6) 2+, (Cl)2 1-, (H2 O), (C H4 O)2'
_chemical_formula_sum            'C41 H61 Cl2 N11 O9'
_chemical_formula_weight         922.91
_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                92.877(16)
_cell_angle_beta                 105.566(15)
_cell_angle_gamma                98.843(16)
_cell_formula_units_Z            2
_cell_length_a                   11.968(9)
_cell_length_b                   13.961(9)
_cell_length_c                   15.856(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2510(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.221
_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               4100427
; Journal of the American Chemical Society  (2005) –; doi:

data_4100428
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety
'(C39 H51 N11 O6) 2+, (S O4) 2-, (H2 O)5, (C2 H3 N)'
_chemical_formula_sum            'C41 H64 N12 O15 S'
_chemical_formula_weight         997.10
_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                95.197(8)
_cell_angle_beta                 92.281(9)
_cell_angle_gamma                99.878(9)
_cell_formula_units_Z            4
_cell_length_a                   15.063(5)
_cell_length_b                   16.368(5)
_cell_length_c                   20.627(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4982(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.329
_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               4100428
; Journal of the American Chemical Society  (2005) –; doi:

data_4100429
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety
'(C41 H57 N11 O6) 2+, (Cl)2 1-, (H2 O)5, (C2 H3 N)4'
_chemical_formula_sum            'C49 H79 Cl2 N15 O11'
_chemical_formula_weight         1125.17
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.961(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.422(11)
_cell_length_b                   20.991(9)
_cell_length_c                   11.102(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5724(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.306
_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/m'
_cod_database_code               4100429
; Journal of the American Chemical Society  (2005) –; doi:

data_4100430
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         '(C41 H57 N11 O6) 2+, (C2 O4) 2-, (H2 O)15'
_chemical_formula_sum            'C43 H87 N11 O25'
_chemical_formula_weight         1158.24
_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                79.429(6)
_cell_angle_beta                 85.435(6)
_cell_angle_gamma                68.223(5)
_cell_formula_units_Z            2
_cell_length_a                   13.235(4)
_cell_length_b                   13.829(4)
_cell_length_c                   17.234(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2879.2(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.336
_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               4100430
Akasaka, Takeshi; Journal of the American Chemical Society  (2005) –; doi:

data_4100431
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C120 H46 Ce2 S6 Si2'
_chemical_formula_weight         2016.35
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2325(6)
_cell_length_b                   23.7339(13)
_cell_length_c                   28.7821(16)
_cell_measurement_temperature    90(2)
_cell_volume                     7673.0(7)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.745
_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               4100431
K(UO)Si2O6: A Pentavalent-Uranium Silicate
Chih-Shan Chen; Shang-Fan Lee; Kwang-Hwa Lii; Journal of the American Chemical Society  (2005) –; doi:

data_4100432
_publ_section_title
;
K(UO)Si2O6: A Pentavalent-Uranium Silicate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         K(UO)Si2O6
_chemical_formula_sum            'K O7 Si2 U'
_chemical_formula_weight         445.31
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1428(3)
_cell_length_b                   9.1428(3)
_cell_length_c                   8.2587(6)
_cell_measurement_temperature    293
_cell_volume                     690.35(6)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    4.285
_cod_database_code               4100432
; Journal of the American Chemical Society  (2005) –; doi:

data_4100433
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C42 H84 Ge Li O Si5'
_chemical_formula_weight         825.07
_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                 110.6800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8930(2)
_cell_length_b                   32.5110(8)
_cell_length_c                   11.7920(4)
_cell_measurement_temperature    120
_cell_volume                     4983.0(2)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.100
_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               4100433
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja054401w

data_4100434
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054401w
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C15 H26 Br N O3 S'
_chemical_formula_weight         380.34
_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                 98.002(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4334(11)
_cell_length_b                   13.248(2)
_cell_length_c                   11.4784(18)
_cell_measurement_temperature    293(2)
_cell_volume                     968.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.304
_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               4100434
; Journal of the American Chemical Society  (2005) –; doi:

data_4100435
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C90 H84 B2 Fe2 N P6, C20 H40 Na O5'
_chemical_formula_sum            'C110 H124 B2 Fe2 N Na O5 P6'
_chemical_formula_weight         1882.23
_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                 91.006(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.712(2)
_cell_length_b                   23.001(4)
_cell_length_c                   30.221(5)
_cell_measurement_temperature    100(2)
_cell_volume                     9530(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.312
_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               4100435
; Journal of the American Chemical Society  (2005) –; doi:

data_4100436
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C98 H98 B2 Fe2 N O2 P6'
_chemical_formula_weight         1640.91
_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                 95.178(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.519(5)
_cell_length_b                   13.524(3)
_cell_length_c                   25.937(6)
_cell_measurement_temperature    96(2)
_cell_volume                     8216(3)
_diffrn_ambient_temperature      96(2)
_exptl_crystal_density_diffrn    1.327
_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               4100436
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja054503m

data_4100437
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054503m
_journal_year                    2005
_chemical_formula_sum            'C14 H18 O4'
_chemical_formula_weight         250.28
_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                 90.410(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1796(9)
_cell_length_b                   15.931(3)
_cell_length_c                   7.7324(12)
_cell_measurement_temperature    193(2)
_cell_volume                     638.04(18)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.303
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100437
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja054503m

data_4100438
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054503m
_journal_year                    2005
_chemical_formula_sum            'C11 H12 O4'
_chemical_formula_weight         208.21
_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                   5.2384(10)
_cell_length_b                   13.518(3)
_cell_length_c                   13.720(3)
_cell_measurement_temperature    193(2)
_cell_volume                     971.5(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.424
_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               4100438