LMucko/crystallography-open-database huggingface dataset:
Synthesis and crystal structure of the first lanthanide complex of N-confused porphyrin with an (eta)2 agostic C-H interaction
Rick Wong; Wing-Kit Lo; Wai-Yeung Wong; Xunjin Zhu; Chemical Communications  (2005) –; doi:10.1039/b415609a

data_7100987
_publ_section_title
;
Synthesis and crystal structure of the first
lanthanide complex of N-confused porphyrin with an (eta)2 agostic C-H
interaction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415609a
_journal_year                    2005
_chemical_formula_sum            'C55 H53 Co N4 O10 P3 Yb'
_chemical_formula_weight         1254.89
_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                 114.9420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7713(8)
_cell_length_b                   28.6597(18)
_cell_length_c                   14.9785(9)
_cell_measurement_temperature    273(2)
_cell_volume                     5360.4(6)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.555
_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               7100987
Synthesis and crystal structure of the first lanthanide complex of N-confused porphyrin with an (eta)2 agostic C-H interaction
Rick Wong; Wing-Kit Lo; Wai-Yeung Wong; Xunjin Zhu; Chemical Communications  (2005) –; doi:10.1039/b415609a

data_7100988
_publ_section_title
;
Synthesis and crystal structure of the first
lanthanide complex of N-confused porphyrin with an (eta)2 agostic C-H
interaction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415609a
_journal_year                    2005
_chemical_formula_sum            'C55 H53 Co Er N4 O10 P3'
_chemical_formula_weight         1249.11
_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                 115.5140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7562(9)
_cell_length_b                   28.5604(19)
_cell_length_c                   15.0423(10)
_cell_measurement_temperature    273(2)
_cell_volume                     5333.5(6)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.556
_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               7100988
Using Ring Strain to Inhibit a Decomposition Path: First Synthesis of an Alkyl-BIAN ligand (Alkyl-BIAN = bis(alkyl) -acenaphthenequinonediimine)
Fabio Ragaini; Emma Gallo; Michela Gasperini; Piero Macchi; Chemical Communications  (2005) –; doi:10.1039/b415767b

data_7100989
_publ_section_title
;
Using Ring Strain to Inhibit a Decomposition Path:
First Synthesis of an Alkyl-BIAN ligand (Alkyl-BIAN = bis(alkyl)
-acenaphthenequinonediimine)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415767b
_journal_year                    2005
_chemical_formula_sum            'C22 H23 F6 N2 P Pd'
_chemical_formula_weight         566.79
_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                90.000
_cell_angle_beta                 91.575(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.6005(14)
_cell_length_b                   13.217(2)
_cell_length_c                   18.918(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2149.6(6)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.751
_refine_diff_density_rms         0.154
_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               7100989
Pd-Dissolution through a Mild and Effective One-Step Reaction and its Application for Pd-Recovery from Spent Catalytic Converters.
Angela Serpe; Francesco Bigoli; Maria Cristina Cabras; Paolo Fornasiero; Mauro Graziani; M.L. Mercuri; Tiziano Montini; Luca Pilia; Emanuele F. Trogu; Paola Deplano; Chemical Communications  (2005) –; doi:10.1039/b415799k

data_7100990
_publ_section_title
;
Pd-Dissolution through a Mild and Effective
One-Step Reaction and its Application for Pd-Recovery from Spent
Catalytic Converters.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415799k
_journal_year                    2005
_chemical_formula_moiety         Me2dazdt.2I2
_chemical_formula_sum            'C7 H12 I4 N2 S2'
_chemical_formula_weight         695.92
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.680(6)
_cell_length_b                   7.713(7)
_cell_length_c                   12.740(5)
_cell_measurement_temperature    293(2)
_cell_volume                     850.4(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.718
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7100990
Pd-Dissolution through a Mild and Effective One-Step Reaction and its Application for Pd-Recovery from Spent Catalytic Converters.
Angela Serpe; Francesco Bigoli; Maria Cristina Cabras; Paolo Fornasiero; Mauro Graziani; M.L. Mercuri; Tiziano Montini; Luca Pilia; Emanuele F. Trogu; Paola Deplano; Chemical Communications  (2005) –; doi:10.1039/b415799k

data_7100991
_publ_section_title
;
Pd-Dissolution through a Mild and Effective
One-Step Reaction and its Application for Pd-Recovery from Spent
Catalytic Converters.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415799k
_journal_year                    2005
_chemical_formula_moiety         '[Pd(Me2dazdt)2](I3)2'
_chemical_formula_sum            'C14 H24 I6 N4 Pd S4'
_chemical_formula_weight         1244.41
_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                 91.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.354(5)
_cell_length_b                   10.429(7)
_cell_length_c                   10.823(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3087(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.678
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100991
Rational Synthesis of Two-Dimensional Honeycomb Structure Based on Paramagnetic Paddlewheel Diruthenium Complex
Susumu Kitagawa; Shuhei Furukawa; Masaaki Ohba; Chemical Communications  (2005) –; doi:10.1039/b415843a

data_7100992
_publ_section_title
;
Rational Synthesis of Two-Dimensional Honeycomb
Structure Based on Paramagnetic Paddlewheel Diruthenium Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415843a
_journal_year                    2005
_chemical_formula_sum            'C46 H33 Cl2 N3 O12 Ru3'
_chemical_formula_weight         1193.90
_space_group_IT_number           2
_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                69.87(5)
_cell_angle_beta                 71.17(4)
_cell_angle_gamma                73.15(5)
_cell_formula_units_Z            2
_cell_length_a                   13.993(4)
_cell_length_b                   14.312(5)
_cell_length_c                   14.497(3)
_cell_measurement_temperature    243.2
_cell_volume                     2527.4(1)
_exptl_crystal_density_diffrn    1.569
_cod_original_formula_sum        'C46 H33 Cl2 N3 O12 Ru3 '
_cod_database_code               7100992
The first X-ray crystal structure determination of a dinuclear complex trapped in the [low spin-high spin] state: [FeII2(PMAT)2](BF4)4 DMF
S. Brooker; John D. Cashion; Marco H. Klingele; Boujemaa Moubaraki; Keith S. Murray; Chemical Communications  (2005) –; doi:10.1039/b415891a

data_7100993
_publ_section_title
;
The first X-ray crystal structure determination of
a dinuclear complex trapped in the [low spin-high spin] state:
[FeII2(PMAT)2](BF4)4 DMF
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415891a
_journal_year                    2005
_chemical_formula_sum            'C35 H47 B4 F16 Fe2 N17 O'
_chemical_formula_weight         1180.84
_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                63.438(1)
_cell_angle_beta                 72.134(1)
_cell_angle_gamma                73.886(1)
_cell_formula_units_Z            1
_cell_length_a                   10.4819(2)
_cell_length_b                   11.3759(2)
_cell_length_c                   12.1990(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1221.39(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.605
_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               7100993
The first X-ray crystal structure determination of a dinuclear complex trapped in the [low spin-high spin] state: [FeII2(PMAT)2](BF4)4 DMF
S. Brooker; John D. Cashion; Marco H. Klingele; Boujemaa Moubaraki; Keith S. Murray; Chemical Communications  (2005) –; doi:10.1039/b415891a

data_7100994
_publ_section_title
;
The first X-ray crystal structure determination of
a dinuclear complex trapped in the [low spin-high spin] state:
[FeII2(PMAT)2](BF4)4 DMF
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415891a
_journal_year                    2005
_chemical_formula_sum            'C35 H47 B4 F16 Fe2 N17 O'
_chemical_formula_weight         1180.84
_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                105.919(1)
_cell_angle_beta                 90.564(1)
_cell_angle_gamma                117.119(1)
_cell_formula_units_Z            2
_cell_length_a                   11.2253(1)
_cell_length_b                   12.1026(2)
_cell_length_c                   20.4672(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2350.23(6)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.669
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100994
Polyoxoanions Functionalized By Diorganotin Groups. 2. The Tetrameric, Chiral Tungstoarsenate(III), [{Sn(CH3)2(H2O)}2{Sn(CH3)2}As3(a-AsW9O33)4]21-
Ulrich Kortz; Firasat Hussain; Chemical Communications  (2005) –; doi:10.1039/b415901b

data_7100995
_publ_section_title
;
Polyoxoanions Functionalized By Diorganotin Groups. 2.
The Tetrameric, Chiral Tungstoarsenate(III),
[{Sn(CH3)2(H2O)}2{Sn(CH3)2}As3(a-AsW9O33)4]21-
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415901b
_journal_year                    2005
_chemical_formula_sum            'C6 H130 As7 K7 N14 O160 Sn3 W36'
_chemical_formula_weight         10732.3
_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                 100.435(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.612(2)
_cell_length_b                   19.954(2)
_cell_length_c                   41.099(4)
_cell_measurement_temperature    200(2)
_cell_volume                     18237(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    3.871
_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_original_formula_sum        'As7 C6 H130 K7 N14 O160 Sn3 W36'
_cod_database_code               7100995
Saccharin as a salt former. Enhanced solubilities of saccharinates of active pharmaceutical ingredients.
Prashant M. Bhatt; Nittala V. Ravindra; Rahul Banerjee; Gautam R. Desiraju; Chemical Communications  (2005) –; doi:10.1039/b416137h

data_7100996
_publ_section_title
;
Saccharin as a salt former. Enhanced solubilities of
saccharinates of active pharmaceutical ingredients.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416137h
_journal_year                    2005
_chemical_formula_moiety         'C15 H13 N3 O4 S, C7 H5 N O3 S'
_chemical_formula_sum            'C22 H18 N4 O7 S2'
_chemical_formula_weight         514.52
_chemical_melting_point          176
_chemical_name_common            'Piroxicam and Saccharin molecular complex'
_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                66.983(2)
_cell_angle_beta                 71.011(2)
_cell_angle_gamma                89.380(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5117(8)
_cell_length_b                   10.3862(9)
_cell_length_c                   12.6635(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1078.99(16)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.584
_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               7100996
Saccharin as a salt former. Enhanced solubilities of saccharinates of active pharmaceutical ingredients.
Prashant M. Bhatt; Nittala V. Ravindra; Rahul Banerjee; Gautam R. Desiraju; Chemical Communications  (2005) –; doi:10.1039/b416137h

data_7100997
_publ_section_title
;
Saccharin as a salt former. Enhanced solubilities of
saccharinates of active pharmaceutical ingredients.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416137h
_journal_year                    2005
_chemical_formula_moiety         'C17 H20 N3, C7 H4 N O3 S, H2 O, H2 O0.34'
_chemical_formula_sum            'C24 H28 N4 O4.34 S'
_chemical_formula_weight         473.84
_chemical_melting_point          189
_chemical_name_common
'Mirtazapine and Saccharin molecular complex water structure'
_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                 109.511(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5791(12)
_cell_length_b                   26.733(3)
_cell_length_c                   9.4055(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2270.2(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.383
_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               7100997
Saccharin as a salt former. Enhanced solubilities of saccharinates of active pharmaceutical ingredients.
Prashant M. Bhatt; Nittala V. Ravindra; Rahul Banerjee; Gautam R. Desiraju; Chemical Communications  (2005) –; doi:10.1039/b416137h

data_7100998
_publ_section_title
;
Saccharin as a salt former. Enhanced solubilities of
saccharinates of active pharmaceutical ingredients.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416137h
_journal_year                    2005
_chemical_formula_moiety         'C21 H24 Cl F N O2, C7 H4 N O3 S '
_chemical_formula_sum            'C28 H28 Cl F N2 O5 S'
_chemical_formula_weight         559.03
_chemical_melting_point          '198  '
_chemical_name_common            'Haloperidol and Saccharin molecular complex'
_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                 113.961(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0609(10)
_cell_length_b                   7.2197(4)
_cell_length_c                   21.5624(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2711.6(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.369
_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               7100998
Saccharin as a salt former. Enhanced solubilities of saccharinates of active pharmaceutical ingredients.
Prashant M. Bhatt; Nittala V. Ravindra; Rahul Banerjee; Gautam R. Desiraju; Chemical Communications  (2005) –; doi:10.1039/b416137h

data_7100999
_publ_section_title
;
Saccharin as a salt former. Enhanced solubilities of
saccharinates of active pharmaceutical ingredients.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416137h
_journal_year                    2005
_chemical_formula_moiety         'C20 H25 N2 O2, C7 H4 N O3 S'
_chemical_formula_sum            'C27 H29 N3 O5 S'
_chemical_formula_weight         507.60
_chemical_melting_point          '185 '
_chemical_name_common            'Quinine and Saccharin molecular complex'
_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                   9.607(3)
_cell_length_b                   8.634(3)
_cell_length_c                   30.371(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2519.2(13)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.338
_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               7100999
The one-pot, multi-component construction of highly substituted tetrahydropyran-4-ones using the Maitland–Japp reaction
Clarke, Paul A.; Martin, William H. C.; Hargreaves, Jason M.; Wilson, Claire; Blake, Alexander J.; Organic & Biomolecular Chemistry 3 (2005) 3551–; doi:10.1039/b508252h

data_7101000
_publ_section_title
;
 The one-pot, multi-component construction of highly substituted
 tetrahydropyran-4-ones using the Maitland--Japp reaction
;
_journal_issue                   19
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              3551
_journal_paper_doi               10.1039/b508252h
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C19 H18 O4'
_chemical_formula_sum            'C19 H18 O4'
_chemical_formula_weight         310.33
_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                 91.558(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0132(10)
_cell_length_b                   8.6004(7)
_cell_length_c                   14.1620(11)
_cell_measurement_temperature    150(2)
_cell_volume                     1584.4(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.301
_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               7101000