LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0603204

data_4101237
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0603204
_journal_year                    2006
_chemical_formula_sum            'C20 H4 F10 O4'
_chemical_formula_weight         498.23
_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                 108.888(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.034(2)
_cell_length_b                   4.9644(9)
_cell_length_c                   18.847(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1862.1(5)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.777
_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               4101237
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0603204

data_4101238
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0603204
_journal_year                    2006
_chemical_formula_sum            'C20 H9 F5 O4'
_chemical_formula_weight         408.27
_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                 107.423(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8225(16)
_cell_length_b                   7.1205(7)
_cell_length_c                   15.7060(14)
_cell_measurement_temperature    295(2)
_cell_volume                     1795.0(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.511
_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               4101238
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0603204

data_4101239
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0603204
_journal_year                    2006
_chemical_formula_sum            'C40 H18 F10 O8'
_chemical_formula_weight         816.54
_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                96.910(10)
_cell_angle_beta                 91.736(9)
_cell_angle_gamma                93.071(10)
_cell_formula_units_Z            1
_cell_length_a                   5.9825(7)
_cell_length_b                   7.5763(10)
_cell_length_c                   19.295(2)
_cell_measurement_temperature    295(2)
_cell_volume                     866.37(18)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.565
_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               4101239
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0603204

data_4101240
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0603204
_journal_year                    2006
_chemical_formula_sum            'C20 H9 F5 O4'
_chemical_formula_weight         408.27
_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                97.473(16)
_cell_angle_beta                 91.757(16)
_cell_angle_gamma                92.796(17)
_cell_formula_units_Z            2
_cell_length_a                   5.9737(13)
_cell_length_b                   7.5892(16)
_cell_length_c                   19.199(3)
_cell_measurement_temperature    295(2)
_cell_volume                     861.4(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.574
_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               4101240
'What is syncrystallization? States of the pH indicator methyl red in crystals of phthalic acid'
Jason B. Benedict; Dawn E. Cohen; Scott Lovell; Andrew L. Rohl; Bart Kahr; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0601181

data_4101241
_publ_section_title
;
'What is syncrystallization? States of the pH indicator methyl red
in crystals of phthalic acid'
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0601181
_journal_year                    2006
_chemical_formula_moiety         'C15 H15 N3 O2'
_chemical_formula_sum            'C15 H15 N3 O2'
_chemical_formula_weight         269.30
_chemical_name_common            'methyl red'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.478(3)
_cell_angle_beta                 110.281(3)
_cell_angle_gamma                113.705(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2370(5)
_cell_length_b                   8.4990(6)
_cell_length_c                   11.2110(10)
_cell_measurement_temperature    130(2)
_cell_volume                     658.66(9)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.358
_cod_database_code               4101241
'What is syncrystallization? States of the pH indicator methyl red in crystals of phthalic acid'
Jason B. Benedict; Dawn E. Cohen; Scott Lovell; Andrew L. Rohl; Bart Kahr; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0601181

data_4101242
_publ_section_title
;
'What is syncrystallization? States of the pH indicator methyl red
in crystals of phthalic acid'
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0601181
_journal_year                    2006
_chemical_formula_moiety         'C15 H15 N3 O2, C7 H6 O4'
_chemical_formula_sum            'C22 H21 N3 O6'
_chemical_formula_weight         423.42
_chemical_name_common            MR-25DHB
_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                 99.984(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0220(3)
_cell_length_b                   13.5530(7)
_cell_length_c                   21.8400(12)
_cell_measurement_temperature    296(2)
_cell_volume                     2047.02(18)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.374
_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               4101242
'What is syncrystallization? States of the pH indicator methyl red in crystals of phthalic acid'
Jason B. Benedict; Dawn E. Cohen; Scott Lovell; Andrew L. Rohl; Bart Kahr; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0601181

data_4101243
_publ_section_title
;
'What is syncrystallization? States of the pH indicator methyl red
in crystals of phthalic acid'
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0601181
_journal_year                    2006
_chemical_formula_moiety         'C15 H16 N3 O2, H2 O, Br'
_chemical_formula_sum            'C15 H18 Br N3 O3'
_chemical_formula_weight         368.23
_chemical_name_common            MRHBrH20
_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                 92.5680(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8900(2)
_cell_length_b                   11.8980(4)
_cell_length_c                   16.6620(7)
_cell_measurement_temperature    130(2)
_cell_volume                     1562.58(9)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.565
_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               4101243
'What is syncrystallization? States of the pH indicator methyl red in crystals of phthalic acid'
Jason B. Benedict; Dawn E. Cohen; Scott Lovell; Andrew L. Rohl; Bart Kahr; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0601181

data_4101244
_publ_section_title
;
'What is syncrystallization? States of the pH indicator methyl red
in crystals of phthalic acid'
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0601181
_journal_year                    2006
_chemical_formula_moiety         'C15 H15 N3 O2, 0.5(C8 H6 O4)'
_chemical_formula_sum            'C19 H18 N3 O4'
_chemical_formula_weight         352.36
_chemical_name_common            0.5PA-MR
_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                90.000(0)
_cell_angle_beta                 98.042(4)
_cell_angle_gamma                90.000(0)
_cell_formula_units_Z            8
_cell_length_a                   9.0830(5)
_cell_length_b                   14.1850(7)
_cell_length_c                   26.653(2)
_cell_measurement_temperature    130(2)
_cell_volume                     3400.3(4)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.377
_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               4101244
Tunable columnar mesophases utilizing C2 symmetric aromatic donor-acceptor complexes.
Reczek, Joseph J; Villazor, Karen R; Lynch, Vincent; Swager, Timothy M; Iverson, Brent L; Journal of the American Chemical Society 128 (2006) 7995–8002; doi:10.1021/ja061649s

data_4101298
_publ_section_title
;
 Tunable columnar mesophases utilizing C2 symmetric aromatic
 donor-acceptor complexes.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7995
_journal_page_last               8002
_journal_paper_doi               10.1021/ja061649s
_journal_volume                  128
_journal_year                    2006
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 100.316(2)
_cell_angle_gamma                90.00
_cell_length_a                   14.8265(7)
_cell_length_b                   7.0692(3)
_cell_length_c                   16.7136(9)
_cell_volume                     1723.46
_cod_data_source_file            ja061649ssi20060309_025141.cif
_cod_data_source_block           jjr560b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101298
Tunable columnar mesophases utilizing C2 symmetric aromatic donor-acceptor complexes.
Reczek, Joseph J; Villazor, Karen R; Lynch, Vincent; Swager, Timothy M; Iverson, Brent L; Journal of the American Chemical Society 128 (2006) 7995–8002; doi:10.1021/ja061649s

data_4101299
_publ_section_title
;
 Tunable columnar mesophases utilizing C2 symmetric aromatic
 donor-acceptor complexes.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7995
_journal_page_last               8002
_journal_paper_doi               10.1021/ja061649s
_journal_volume                  128
_journal_year                    2006
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 92.9740(10)
_cell_angle_gamma                90.00
_cell_length_a                   10.1516(3)
_cell_length_b                   9.8122(2)
_cell_length_c                   10.1948(2)
_cell_volume                     1014.13
_cod_data_source_file            ja061649ssi20060309_025155.cif
_cod_data_source_block           jjr363
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101299
Tunable columnar mesophases utilizing C2 symmetric aromatic donor-acceptor complexes.
Reczek, Joseph J; Villazor, Karen R; Lynch, Vincent; Swager, Timothy M; Iverson, Brent L; Journal of the American Chemical Society 128 (2006) 7995–8002; doi:10.1021/ja061649s

data_4101300
_publ_section_title
;
 Tunable columnar mesophases utilizing C2 symmetric aromatic
 donor-acceptor complexes.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7995
_journal_page_last               8002
_journal_paper_doi               10.1021/ja061649s
_journal_volume                  128
_journal_year                    2006
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.833(2)
_cell_angle_gamma                90.00
_cell_length_a                   41.893(2)
_cell_length_b                   6.8695(3)
_cell_length_c                   8.4203(3)
_cell_volume                     2422.97
_cod_data_source_file            ja061649ssi20060309_025215.cif
_cod_data_source_block           jr362
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4101300
Tunable columnar mesophases utilizing C2 symmetric aromatic donor-acceptor complexes.
Reczek, Joseph J; Villazor, Karen R; Lynch, Vincent; Swager, Timothy M; Iverson, Brent L; Journal of the American Chemical Society 128 (2006) 7995–8002; doi:10.1021/ja061649s

data_4101301
_publ_section_title
;
 Tunable columnar mesophases utilizing C2 symmetric aromatic
 donor-acceptor complexes.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7995
_journal_page_last               8002
_journal_paper_doi               10.1021/ja061649s
_journal_volume                  128
_journal_year                    2006
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 94.442(1)
_cell_angle_gamma                90.00
_cell_length_a                   9.2006(2)
_cell_length_b                   8.5041(2)
_cell_length_c                   8.6679(2)
_cell_volume                     676.164
_cod_data_source_file            ja061649ssi20060309_025230.cif
_cod_data_source_block           jr364
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101301
La3Ni2O6: a new double T'-type nickelate with infinite Ni1+/2+O2 layers.
Poltavets, Viktor V; Lokshin, Konstantin A; Dikmen, Sibel; Croft, Mark; Egami, Takeshi; Greenblatt, Martha; Journal of the American Chemical Society 128 (2006) 9050–9051; doi:10.1021/ja063031o

data_4101345
_publ_section_title
;
 La3Ni2O6: a new double T'-type nickelate with infinite Ni1+/2+O2
 layers.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9050
_journal_page_last               9051
_journal_paper_doi               10.1021/ja063031o
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'La3 Ni2 O6'
_chemical_formula_weight         630.110
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_date             2006-04-28T10:50
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record             2006-04-28T10:50
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   3.9686(1)
_cell_length_b                   3.9686
_cell_length_c                   19.3154(6)
_cell_volume                     304.21(1)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_source_type
'NPDF TOF diffractometer at the Lujan Neutron Science Center  (LANL)'
_pd_block_id                     2006-04-28T10:50|LA3NI2O6|Poltavets|Overall
_cod_data_source_file            ja063031osi20060609_015306.cif
_cod_data_source_block           LA3NI2O6-B4_publ
_cod_original_sg_symbol_Hall     -I_4_2
_cod_database_code               4101345
Channel-selective independent sorption and collection of hydrophilic and hydrophobic molecules by Cs2[Cr3O(OOCC2H5)6(H2O)3]2[alpha-SiW12O40] ionic crystal.
Jiang, Chunjie; Lesbani, Aldes; Kawamoto, Ryosuke; Uchida, Sayaka; Mizuno, Noritaka; Journal of the American Chemical Society 128 (2006) 14240–14241; doi:10.1021/ja065732r

data_4101414
_publ_section_title
;
 Channel-selective independent sorption and collection of hydrophilic
 and hydrophobic molecules by
 Cs2[Cr3O(OOCC2H5)6(H2O)3]2[alpha-SiW12O40] ionic crystal.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14240
_journal_page_last               14241
_journal_paper_doi               10.1021/ja065732r
_journal_volume                  128
_journal_year                    2006
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2006-08-16
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.2212
_cell_angle_gamma                90.0000
_cell_length_a                   15.8737
_cell_length_b                   19.9906
_cell_length_c                   30.4654
_cod_data_source_file            ja065732rsi20060817_112038.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               4101414
Iron-based layered superconductor: LaOFeP.
Kamihara, Yoichi; Hiramatsu, Hidenori; Hirano, Masahiro; Kawamura, Ryuto; Yanagi, Hiroshi; Kamiya, Toshio; Hosono, Hideo; Journal of the American Chemical Society 128 (2006) 10012–10013; doi:10.1021/ja063355c

data_4101558
_publ_section_title
;
 Iron-based layered superconductor: LaOFeP.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10012
_journal_page_last               10013
_journal_paper_doi               10.1021/ja063355c
_journal_volume                  128
_journal_year                    2006
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   3.96358(2)
_cell_length_b                   3.96358(2)
_cell_length_c                   8.51222(7)
_cell_volume                     133.727(1)
_pd_phase_name                   LaOFeP
_cod_data_source_file            ja063355csi20060710_014143.cif
_cod_data_source_block           RIETAN_phase_1
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4101558