LMucko/crystallography-open-database huggingface dataset:
Structures of cubic and orthorhombic phases of acetylene by single-crystal neutron diffraction
McMullan, R. K.; Kvick, Å.; Popelier, P.; Acta Crystallographica Section B 48 (1992) 726–731; doi:10.1107/S0108768192004774

data_2100843
_publ_section_title
;
 Structures of cubic and orthorhombic phases of acetylene by
 single-crystal neutron diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              726
_journal_page_last               731
_journal_paper_doi               10.1107/S0108768192004774
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C2 D2'
_chemical_formula_weight         28
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A c a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.198(4)
_cell_length_b                   6.023(4)
_cell_length_c                   5.578(2)
_cell_volume                     208.2(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0402
_exptl_crystal_density_diffrn    0.8950(10)
_exptl_crystal_F_000             106
_cod_data_source_file            cr0402.cif
_cod_data_source_block           cr0402d
_cod_original_cell_volume        208.2(3)
_cod_database_code               2100843
Structural features of γ-phase Bi~2~O~3~ and its place in the sillenite family
Radaev, S. F.; Simonov, V. I.; Kargin, Yu. F.; Acta Crystallographica Section B 48 (1992) 604–609; doi:10.1107/S0108768192003847

data_2100844
_publ_section_title
;
 Structural features of \g-phase Bi~2~O~3~ and its place in the
 sillenite family
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              604
_journal_page_last               609
_journal_paper_doi               10.1107/S0108768192003847
_journal_volume                  48
_journal_year                    1992
_amcsd_formula_title             Bi2O3
_chemical_formula_sum            'Bi2 O3'
_chemical_formula_weight         2982.1
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2501(5)
_cell_length_b                   10.2501(5)
_cell_length_c                   10.2501(5)
_cell_volume                     1076.9(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.3145
_exptl_crystal_density_diffrn    9.196
_cod_data_source_file            du0321.cif
_cod_database_code               2100844
_database_code_amcsd             0009859
Structures of three diaryl-substituted triphenylphosphazines
Bethell, D.; Brown, M. P.; Harding, M. M.; Herbert, C. A.; Khodaei, M. M.; Rios, M. I.; Woolstencroft, K.; Acta Crystallographica Section B 48 (1992) 683–687; doi:10.1107/S0108768192001393

data_2100849
_publ_section_title
;
 Structures of three diaryl-substituted triphenylphosphazines
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              683
_journal_page_last               687
_journal_paper_doi               10.1107/S0108768192001393
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C31 H23 N2 P'
_chemical_formula_weight         454.51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.312(11)
_cell_length_b                   11.510(10)
_cell_length_c                   18.744(9)
_cell_volume                     4814(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.131
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             1094
_cod_data_source_file            li0116.cif
_cod_data_source_block           li0116a
_cod_original_cell_volume        4813(5)
_cod_original_formula_sum        'C31 H23 N2 P1'
_cod_database_code               2100849
Structures of three diaryl-substituted triphenylphosphazines
Bethell, D.; Brown, M. P.; Harding, M. M.; Herbert, C. A.; Khodaei, M. M.; Rios, M. I.; Woolstencroft, K.; Acta Crystallographica Section B 48 (1992) 683–687; doi:10.1107/S0108768192001393

data_2100850
_publ_section_title
;
 Structures of three diaryl-substituted triphenylphosphazines
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              683
_journal_page_last               687
_journal_paper_doi               10.1107/S0108768192001393
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C33 H27 N2 P'
_chemical_formula_weight         482.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.645(5)
_cell_length_b                   9.190(10)
_cell_length_c                   12.568(2)
_cell_volume                     2615(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.124
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_F_000             1016
_cod_data_source_file            li0116.cif
_cod_data_source_block           li0116b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_formula_sum        'C33 H27 N2 P1'
_cod_database_code               2100850
Structures of three diaryl-substituted triphenylphosphazines
Bethell, D.; Brown, M. P.; Harding, M. M.; Herbert, C. A.; Khodaei, M. M.; Rios, M. I.; Woolstencroft, K.; Acta Crystallographica Section B 48 (1992) 683–687; doi:10.1107/S0108768192001393

data_2100851
_publ_section_title
;
 Structures of three diaryl-substituted triphenylphosphazines
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              683
_journal_page_last               687
_journal_paper_doi               10.1107/S0108768192001393
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C31 H25 N2 P'
_chemical_formula_weight         456.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.730(5)
_cell_length_b                   17.205(10)
_cell_length_c                   10.914(4)
_cell_volume                     2432.4(19)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.130
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             960
_cod_data_source_file            li0116.cif
_cod_data_source_block           li0116c
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        2432.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C31 H25 N2 P1'
_cod_database_code               2100851
Crystal and molecular structure of d(GTCTAGAC)
Cervi, A. R.; Langlois d'Estaintot, B.; Hunter, W. N.; Acta Crystallographica Section B 48 (1992) 714–719; doi:10.1107/S0108768192004117

data_2100852
_publ_section_title
;
 Crystal and molecular structure of d(GTCTAGAC)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              714
_journal_page_last               719
_journal_paper_doi               10.1107/S0108768192004117
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C78 H92 N30 O46 P7,3(H2 O1)'
_chemical_formula_sum            'C78 H98 N30 O49 P7'
_chemical_formula_weight         2476
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 41n 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_fract_tran_matrix_11 0.023496241
_atom_sites_fract_tran_matrix_12 0
_atom_sites_fract_tran_matrix_13 0
_atom_sites_fract_tran_matrix_21 0
_atom_sites_fract_tran_matrix_22 0.023496241
_atom_sites_fract_tran_matrix_23 0
_atom_sites_fract_tran_matrix_31 0
_atom_sites_fract_tran_matrix_32 0
_atom_sites_fract_tran_matrix_33 0.040633889
_atom_sites_fract_tran_vector_1  0
_atom_sites_fract_tran_vector_2  0
_atom_sites_fract_tran_vector_3  0
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.56(11)
_cell_length_b                   42.56(11)
_cell_length_c                   24.61(11)
_cell_volume                     44577
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    5.08
_cod_data_source_file            li0119.cif
_cod_data_source_block           li0119a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

It seems that the structure in this entry was determined using
macromolcular crystallography conventions, where coordinates are given
in Angstroems, and not in cell fractions. Unfortunately, to squeeze
their sructure into a small molecule CIF, authors apparently chose to
give fake cell constants, instead of using the appropriate
_atom_site_Cartn_[xyz] tags. Unfortunately, this makes the CIF not
only semantically incorrect, but the actual cell information is
irreversible lost and thus the file can not be fixed without the help
of the authors.

Saulius Gra\<zulis

Taking cell parameters from original publication, renaming tags
_atom_site_fract_[xyz] -> _atom_site_Cartn_[xyz] in an attempt to restore
original ("correct") cell constants. Describing the matrix to convert
Cartesian coordinates into fractional in _atom_sites_fract_tran_* tags.
Restoring original cell volume, which agrees with cell parameters.

Andrius Merkys
2016-01-12

;
_cod_database_code               2100852
Structures and electron density distributions of [Cl-P(NPCl~3~)~3~]^+^.Cl^{-^} and [Cl-P(NPCl~3~)~3~]^+^.PCl~6~^{-^}.1/2C~2~H~2~Cl~4~ at 100 K
Belaj, F.; Acta Crystallographica Section B 48 (1992) 598–604; doi:10.1107/S010876819200363X

data_2100853
_publ_section_title
;
 Structures and electron density distributions of
 [Cl-P(NPCl~3~)~3~]^+^.Cl^{-^} and
 [Cl-P(NPCl~3~)~3~]^+^.PCl~6~^{-^}.1/2C~2~H~2~Cl~4~ at 100 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              598
_journal_page_last               604
_journal_paper_doi               10.1107/S010876819200363X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Cl11 N3 P4'
_chemical_formula_weight         555.9
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.6000(10)
_cell_length_b                   10.6000(10)
_cell_length_c                   14.167(2)
_cell_volume                     1378.5(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.00
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_F_000             804
_cod_data_source_file            se0086.cif
_cod_data_source_block           se0086a
_cod_depositor_comments
;
 Updating space group information.

 2018-06-13,
 Antanas Vaitkus
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2100853
Structures and electron density distributions of [Cl-P(NPCl~3~)~3~]^+^.Cl^{-^} and [Cl-P(NPCl~3~)~3~]^+^.PCl~6~^{-^}.1/2C~2~H~2~Cl~4~ at 100 K
Belaj, F.; Acta Crystallographica Section B 48 (1992) 598–604; doi:10.1107/S010876819200363X

data_2100854
_publ_section_title
;
 Structures and electron density distributions of
 [Cl-P(NPCl~3~)~3~]^+^.Cl^{-^} and
 [Cl-P(NPCl~3~)~3~]^+^.PCl~6~^{-^}.1/2C~2~H~2~Cl~4~ at 100 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              598
_journal_page_last               604
_journal_paper_doi               10.1107/S010876819200363X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '0.5(C2 H2 Cl4),Cl16 N3 P5'
_chemical_formula_sum            'C H Cl18 N3 P5'
_chemical_formula_weight         848.1
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2ac'
_space_group_name_H-M_alt        'C c m e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.106(3)
_cell_length_b                   21.627(7)
_cell_length_c                   14.899(2)
_cell_volume                     5190(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.22
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_F_000             3272
_cod_data_source_file            se0086.cif
_cod_data_source_block           se0086b
_cod_depositor_comments
;
 Updating space group information.

 2018-06-13,
 Antanas Vaitkus
;
_cod_original_cell_volume        5189.7(8)
_cod_original_sg_symbol_Hall     'c 1'
_cod_original_sg_symbol_H-M      'C cmb'
_cod_original_formula_sum        'C1 H1 Cl18 N3 P5'
_cod_database_code               2100854
<i>meso</i>- and <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl
Watson, W. H.; Kashyap, R. P.; Krawiec, M.; Marchand, A. P.; Reddy, C. M.; Gadgil, V. R.; Acta Crystallographica Section B 48 (1992) 731–737; doi:10.1107/S0108768192004178

data_2100855
_publ_section_title
;<i>meso</i>- and
 <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane
 oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              731
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768192004178
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H24 O'
_chemical_formula_weight         304.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.337(2)
_cell_length_b                   6.361(3)
_cell_length_c                   19.891(2)
_cell_volume                     1551.1(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             656
_cod_data_source_file            st0578.cif
_cod_data_source_block           st0578a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        1551.1(9)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C22 H24 O1'
_cod_database_code               2100855
<i>meso</i>- and <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl
Watson, W. H.; Kashyap, R. P.; Krawiec, M.; Marchand, A. P.; Reddy, C. M.; Gadgil, V. R.; Acta Crystallographica Section B 48 (1992) 731–737; doi:10.1107/S0108768192004178

data_2100856
_publ_section_title
;<i>meso</i>- and
 <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane
 oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              731
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768192004178
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H24 O'
_chemical_formula_weight         304.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.471(5)
_cell_length_b                   6.3520(10)
_cell_length_c                   12.351(3)
_cell_volume                     1497.4(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.577
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             656
_cod_data_source_file            st0578.cif
_cod_data_source_block           st0578b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H24 O1'
_cod_database_code               2100856
<i>meso</i>- and <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl
Watson, W. H.; Kashyap, R. P.; Krawiec, M.; Marchand, A. P.; Reddy, C. M.; Gadgil, V. R.; Acta Crystallographica Section B 48 (1992) 731–737; doi:10.1107/S0108768192004178

data_2100857
_publ_section_title
;<i>meso</i>- and
 <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane
 oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              731
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768192004178
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H26'
_chemical_formula_weight         290.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                103.14(2)
_cell_angle_beta                 99.18(2)
_cell_angle_gamma                95.670(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3240(10)
_cell_length_b                   10.591(2)
_cell_length_c                   11.767(3)
_cell_volume                     750.1(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.067
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             316
_cod_data_source_file            st0578.cif
_cod_data_source_block           st0578c
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_database_code               2100857
Electron-density distribution in fluorobenzene derivatives
Kubota, M.; Ohba, S.; Acta Crystallographica Section B 48 (1992) 849–854; doi:10.1107/S0108768192006062

data_2100864
_publ_section_title
;
 Electron-density distribution in fluorobenzene derivatives
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              849
_journal_page_last               854
_journal_paper_doi               10.1107/S0108768192006062
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C6 H2 F2 N2 O4'
_chemical_formula_weight         204.1
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.804(3)
_cell_length_b                   13.007(4)
_cell_length_c                   10.381(2)
_cell_volume                     1458.8(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.178
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_F_000             816
_cod_data_source_file            as0604.cif
_cod_data_source_block           as0604a
_cod_database_code               2100864
Electron-density distribution in fluorobenzene derivatives
Kubota, M.; Ohba, S.; Acta Crystallographica Section B 48 (1992) 849–854; doi:10.1107/S0108768192006062

data_2100865
_publ_section_title
;
 Electron-density distribution in fluorobenzene derivatives
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              849
_journal_page_last               854
_journal_paper_doi               10.1107/S0108768192006062
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C7 H5 F O2'
_chemical_formula_weight         140.1
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_beta                 94.88(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.733(5)
_cell_length_b                   6.2947(9)
_cell_length_c                   3.7257(6)
_cell_volume                     624.67(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.121
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_F_000             288
_cod_data_source_file            as0604.cif
_cod_data_source_block           as0604b
_cod_original_cell_volume        624.7(2)
_cod_original_formula_sum        'C7 H5 F1 O2'
_cod_database_code               2100865