LMucko/crystallography-open-database huggingface dataset:
Conformation of the two potential antipsychotic agents (–)-(<i>S</i>)-3-bromo-5,6-dimethoxy-<i>N</i>-[(1-ethyl-2-pyrrolidinyl)methyl]benzamide, FLB 457, and its 2-hydroxy analogue, FLB 463
Stensland, B.; Csöregh, I.; Högberg, T.; Acta Crystallographica Section B 51 (1995) 847–856; doi:10.1107/S0108768195001790

data_2101331
_publ_section_title
;Conformation of the two potential antipsychotic agents
 (--)-(<i>S</i>)-3-bromo-5,6-dimethoxy-<i>N</i>-[(1-ethyl-2-pyrrolidinyl)methyl]benzamide,
 FLB 457, and its 2-hydroxy analogue, FLB 463
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              847
_journal_page_last               856
_journal_paper_doi               10.1107/S0108768195001790
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H27 Br N2 O7 S'
_chemical_formula_weight         483.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.44(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   15.264(5)
_cell_length_b                   8.087(4)
_cell_length_c                   8.541(3)
_cell_volume                     1052.4(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    3.941
_exptl_crystal_density_diffrn    1.525
_cod_data_source_file            ab0336.cif
_cod_data_source_block           ab0336b
_cod_original_cell_volume        1052.4
_cod_original_formula_sum        'C17 H27 Br1 N2 O7 S1'
_cod_database_code               2101331
Electrostatic potentials from charge-density studies of benzamide at 123 K
Ruble, J. R.; Galvao, A.; Acta Crystallographica Section B 51 (1995) 835–838; doi:10.1107/S0108768194014102

data_2101332
_publ_section_title
;
 Electrostatic potentials from charge-density studies of benzamide at
 123 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              835
_journal_page_last               838
_journal_paper_doi               10.1107/S0108768194014102
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H7 N O'
_chemical_formula_weight         121.14
_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                90.0
_cell_angle_beta                 89.220(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.5490(10)
_cell_length_b                   5.0330(10)
_cell_length_c                   21.548(4)
_cell_volume                     601.7(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             64
_cod_data_source_file            bk0008.cif
_cod_data_source_block           bk0008a
_cod_original_cell_volume        601.740(10)
_cod_original_formula_sum        'C7 H7 N1 O1'
_cod_database_code               2101332
Analysis of the diffraction pattern of a twinned crystal of (3,4;3',4'-bis(ethylenedioxo)-2,2',5,5'-tetrathiafulvalene)~2~.Ag(CN)~2~
Li, R.; Petrícek, V.; Cisarova, I.; Coppens, P.; Acta Crystallographica Section B 51 (1995) 798–802; doi:10.1107/S0108768194014011

data_2101333
_publ_section_title
;
 Analysis of the diffraction pattern of a twinned crystal of
 (3,4;3',4'-bis(ethylenedioxo)-2,2',5,5'-tetrathiafulvalene)~2~.Ag(CN)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              798
_journal_page_last               802
_journal_paper_doi               10.1107/S0108768194014011
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C22 H16 Ag N2 O8 S8'
_chemical_formula_weight         800.76
_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                82.490(10)
_cell_angle_beta                 81.120(10)
_cell_angle_gamma                91.10(2)
_cell_formula_units_Z            1
_cell_length_a                   4.03550(10)
_cell_length_b                   16.7566(2)
_cell_length_c                   10.23350(10)
_cell_volume                     677.30(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.3805
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_F_000             401
_cod_data_source_file            bk0014.cif
_cod_data_source_block           bk0014a
_cod_original_cell_volume        677.3(3)
_cod_original_formula_sum        'C22 H16 Ag1 N2 O8 S8'
_cod_database_code               2101333
Anion disorder in the 115–118 K structures of the organic superconductors κ~<i>L~</i>-(BEDT-TTF)~2~Cu(CF~3~)~4~(C~2~H~3~Cl~3~) and κ~<i>L~</i>-(BEDT-TTF)~2~Ag(CF~3~)~4~(C~2~H~3~Cl~3~) [BEDT-TTF=3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalene]
Geiser, U.; Schlueter, J. A.; Williams, J. M.; Naumann, D.; Roy, T.; Acta Crystallographica Section B 51 (1995) 789–797; doi:10.1107/S0108768195000401

data_2101334
_publ_section_title
;
 Anion disorder in the 115--118 K structures of the organic
 superconductors \k~<i>L~</i>-(BEDT-TTF)~2~Cu(CF~3~)~4~(C~2~H~3~Cl~3~)
 and \k~<i>L~</i>-(BEDT-TTF)~2~Ag(CF~3~)~4~(C~2~H~3~Cl~3~)
 [BEDT-TTF=3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalene]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              789
_journal_page_last               797
_journal_paper_doi               10.1107/S0108768195000401
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C26 H19 Cl3 Cu F12 S16'
_chemical_formula_weight         1242.28
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.918(4)
_cell_length_b                   37.899(7)
_cell_length_c                   8.487(2)
_cell_volume                     4155.1(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.574
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_F_000             2486
_cod_data_source_file            bk0021.cif
_cod_data_source_block           bk0021a
_cod_original_formula_sum        'C26 H19 Cl3 Cu1 F12 S16'
_cod_database_code               2101334
Anion disorder in the 115–118 K structures of the organic superconductors κ~<i>L~</i>-(BEDT-TTF)~2~Cu(CF~3~)~4~(C~2~H~3~Cl~3~) and κ~<i>L~</i>-(BEDT-TTF)~2~Ag(CF~3~)~4~(C~2~H~3~Cl~3~) [BEDT-TTF=3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalene]
Geiser, U.; Schlueter, J. A.; Williams, J. M.; Naumann, D.; Roy, T.; Acta Crystallographica Section B 51 (1995) 789–797; doi:10.1107/S0108768195000401

data_2101335
_publ_section_title
;
 Anion disorder in the 115--118 K structures of the organic
 superconductors \k~<i>L~</i>-(BEDT-TTF)~2~Cu(CF~3~)~4~(C~2~H~3~Cl~3~)
 and \k~<i>L~</i>-(BEDT-TTF)~2~Ag(CF~3~)~4~(C~2~H~3~Cl~3~)
 [BEDT-TTF=3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalene]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              789
_journal_page_last               797
_journal_paper_doi               10.1107/S0108768195000401
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C26 H19 Ag Cl3 F12 S16'
_chemical_formula_weight         1286.61
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.936(4)
_cell_length_b                   37.976(8)
_cell_length_c                   8.526(2)
_cell_volume                     4188.5(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.516
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_F_000             2553
_cod_data_source_file            bk0021.cif
_cod_data_source_block           bk0021b
_cod_original_cell_volume        4188.4(18)
_cod_original_formula_sum        'C26 H19 Ag1 Cl3 F12 S16'
_cod_database_code               2101335
Computational studies of crystalline H~3~PO~4~
Moss, G. R.; Souhassou, M.; Blessing, R. H.; Espinosa, E.; Lecomte, C.; Acta Crystallographica Section B 51 (1995) 650–660; doi:10.1107/S0108768194012851

data_2101342
_publ_section_title
;
 Computational studies of crystalline H~3~PO~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              650
_journal_page_last               660
_journal_paper_doi               10.1107/S0108768194012851
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'H3 O4 P'
_chemical_formula_weight         98
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.26(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.779(9)
_cell_length_b                   4.826(4)
_cell_length_c                   11.61(4)
_cell_volume                     322.4(13)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.45
_exptl_crystal_density_diffrn    2.019
_cod_data_source_file            cr0475.cif
_cod_data_source_block           cr0475a
_cod_original_cell_volume        322.(2)
_cod_original_formula_sum        'H3 O4 P1'
_cod_database_code               2101342
Experimental electron density in crystalline H~3~PO~4~
Souhassou, M.; Espinosa, E.; Lecomte, C.; Blessing, R. H.; Acta Crystallographica Section B 51 (1995) 661–668; doi:10.1107/S0108768194014643

data_2101343
_publ_section_title
;
 Experimental electron density in crystalline H~3~PO~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              661
_journal_page_last               668
_journal_paper_doi               10.1107/S0108768194014643
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'H3 O4 P'
_chemical_formula_weight         98
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.274(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7572(13)
_cell_length_b                   4.8310(17)
_cell_length_c                   11.574(2)
_cell_volume                     320.55(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.660
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_F_000             200
_cod_data_source_file            cr0476.cif
_cod_data_source_block           cr0476a
_cod_original_cell_volume        320.6(3)
_cod_original_formula_sum        'H3 O4 P1'
_cod_database_code               2101343
Thermal parameters for minerals of the olivine group: their implication on vibrational spectra, thermodynamic functions and transferable force fields
Pilati, T.; Demartin, F.; Gramaccioli, C. M.; Acta Crystallographica Section B 51 (1995) 721–733; doi:10.1107/S0108768194014382

data_2101344
_publ_section_title
;
 Thermal parameters for minerals of the olivine group: their
 implication on vibrational spectra, thermodynamic functions and
 transferable force fields
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              721
_journal_page_last               733
_journal_paper_doi               10.1107/S0108768194014382
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Ca Mg O4 Si'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.1098(11)
_cell_length_b                   6.3894(9)
_cell_length_c                   4.8281(5)
_cell_volume                     342.72(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0482.cif
_cod_data_source_block           cr0482a
_cod_original_cell_volume        342.7
_cod_original_formula_sum        'Ca1 Mg1 O4 Si1'
_cod_database_code               2101344
Crystal structures and photochemistry of triphenylphosphine oxide complexes of ethyl hydrogen 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Jones, R.; Liu, Z.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 51 (1995) 888–892; doi:10.1107/S0108768195000899

data_2101345
_publ_section_title
;
 Crystal structures and photochemistry of triphenylphosphine oxide
 complexes of ethyl hydrogen
 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              888
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768195000899
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C38 H31 O5 P'
_chemical_formula_weight         598.63
_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                102.210(10)
_cell_angle_beta                 98.680(10)
_cell_angle_gamma                68.700(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5010(10)
_cell_length_b                   14.8450(10)
_cell_length_c                   8.5190(6)
_cell_volume                     1549.6(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.12
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             628
_cod_data_source_file            cr0486.cif
_cod_data_source_block           cr0486a
_cod_original_cell_volume        1549.6(5)
_cod_database_code               2101345
Crystal structures and photochemistry of triphenylphosphine oxide complexes of ethyl hydrogen 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Jones, R.; Liu, Z.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 51 (1995) 888–892; doi:10.1107/S0108768195000899

data_2101346
_publ_section_title
;
 Crystal structures and photochemistry of triphenylphosphine oxide
 complexes of ethyl hydrogen
 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              888
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768195000899
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C41.5 H35 O5 P'
_chemical_formula_weight         644.71
_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                90.0
_cell_angle_beta                 98.81(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.546(2)
_cell_length_b                   28.164(5)
_cell_length_c                   14.368(2)
_cell_volume                     3417.4(11)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.05
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1356
_cod_data_source_file            cr0486.cif
_cod_data_source_block           cr0486b
_cod_original_cell_volume        3417(2)
_cod_database_code               2101346
Crystal structure of the antiferroelectric perovskite Pb~2~MgWO~6~
Baldinozzi, G.; Sciau, Ph.; Pinot, M.; Grebille, D.; Acta Crystallographica Section B 51 (1995) 668–673; doi:10.1107/S0108768194014047

data_2101347
_publ_section_title
;
 Crystal structure of the antiferroelectric perovskite Pb~2~MgWO~6~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              668
_journal_page_last               673
_journal_paper_doi               10.1107/S0108768194014047
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Mg O6 Pb2 W'
_chemical_formula_weight         718.54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n -21'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.9440(4)
_cell_length_b                   5.6866(3)
_cell_length_c                   11.4059(5)
_cell_volume                     515.30(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    9.26
_cod_data_source_file            du0393.cif
_cod_original_formula_sum        'Mg1 O6 Pb2 W1'
_cod_database_code               2101347
Crystal structure of the antiferroelectric perovskite Pb~2~MgWO~6~
Baldinozzi, G.; Sciau, Ph.; Pinot, M.; Grebille, D.; Acta Crystallographica Section B 51 (1995) 668–673; doi:10.1107/S0108768194014047

data_2101348
_publ_section_title
;
 Crystal structure of the antiferroelectric perovskite Pb~2~MgWO~6~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              668
_journal_page_last               673
_journal_paper_doi               10.1107/S0108768194014047
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Mg O6 Pb2 W'
_chemical_formula_weight         718.54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n -21'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.9041(3)
_cell_length_b                   5.7035(2)
_cell_length_c                   11.4442(4)
_cell_volume                     515.90(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_cod_data_source_file            du0393.cif
_cod_original_formula_sum        'Mg1 O6 Pb2 W1'
_cod_database_code               2101348
Structure of Na~3~YSi~6~O~15~ ‒ a unique silicate based on discrete Si~6~O~15~ units, and a possible fast-ion conductor
Haile, S. M.; Maier, J.; Wuensch, B. J.; Laudise, R. A.; Acta Crystallographica Section B 51 (1995) 673–680; doi:10.1107/S0108768194014096

data_2101349
_publ_section_title
;
 Structure of Na~3~YSi~6~O~15~ -- a unique silicate based on discrete
 Si~6~O~15~ units, and a possible fast-ion conductor
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              673
_journal_page_last               680
_journal_paper_doi               10.1107/S0108768194014096
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Na3 O15 Si6 Y'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2ab -2ab'
_symmetry_space_group_name_H-M   'I b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.468(2)
_cell_length_b                   15.2470(10)
_cell_length_c                   8.3850(10)
_cell_volume                     1338.3(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    2.811
_cod_data_source_file            du0394.cif
_cod_data_source_block           du0394a
_cod_database_code               2101349
Structure of 5-(3,4,5-trimethoxyphenyl)-2-iodomethyltetrahydrofuran: a precursor of acetylcholinesterase inhibitors with platelet-activating factor antagonistic activity
Le Texier, L.; Favre, E.; Godfroid, J.-J.; Halut-Desportes, S.; Acta Crystallographica Section B 51 (1995) 863–867; doi:10.1107/S0108768195000541

data_2101350
_publ_section_title
;
 Structure of 5-(3,4,5-trimethoxyphenyl)-2-iodomethyltetrahydrofuran: a
 precursor of acetylcholinesterase inhibitors with platelet-activating
 factor antagonistic activity
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              863
_journal_page_last               867
_journal_paper_doi               10.1107/S0108768195000541
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H19 I O4'
_chemical_formula_weight         378.2
_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                90.0
_cell_angle_beta                 99.96(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.6860(10)
_cell_length_b                   8.113(2)
_cell_length_c                   24.249(6)
_cell_volume                     1489.3(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.13
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_F_000             724
_cod_data_source_file            du0397.cif
_cod_data_source_block           du0397a
_cod_original_cell_volume        1489.0(10)
_cod_original_formula_sum        'C14 H19 I1 O4'
_cod_database_code               2101350