LMucko/crystallography-open-database huggingface dataset:
Selenium based neutral radical conductors
Richard Oakley; Leanne Beer; Jaclyn L. Brusso; Robert C. Haddon; Mikhail E. Itkis; Alicea A. Leitch; Robert W. Reed; John F. Richardson; Chemical Communications  (2005) –; doi:10.1039/b416352d

data_7100767
_publ_section_title
;
Selenium based neutral radical conductors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416352d
_journal_year                    2005
_chemical_formula_moiety         'C5 H2 N3 S2 Se2, F6 Sb'
_chemical_formula_sum            'C5 H2 F6 N3 S2 Sb Se2'
_chemical_formula_weight         561.89
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.778(2)
_cell_length_b                   14.142(3)
_cell_length_c                   8.4526(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1288.4(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.897
_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_original_sg_symbol_Hall     -P2ac2n
_cod_database_code               7100767
Selenium based neutral radical conductors
Richard Oakley; Leanne Beer; Jaclyn L. Brusso; Robert C. Haddon; Mikhail E. Itkis; Alicea A. Leitch; Robert W. Reed; John F. Richardson; Chemical Communications  (2005) –; doi:10.1039/b416352d

data_7100768
_publ_section_title
;
Selenium based neutral radical conductors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416352d
_journal_year                    2005
_chemical_formula_moiety         'C14 H12 N6 S4 Se4'
_chemical_formula_sum            'C7 H6 N3 S2 Se2'
_chemical_formula_weight         354.19
_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                 97.624(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8546(8)
_cell_length_b                   12.692(2)
_cell_length_c                   16.472(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1005.9(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.339
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100768
Metal Organic Rotaxane Frameworks; MORFs
Loeb, Stephen J.; Chemical Communications  (2005) –; doi:10.1039/b416609d

data_7100769
_publ_section_title
;
Metal Organic Rotaxane Frameworks; MORFs
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416609d
_journal_year                    2005
_chemical_formula_sum            'C78 H84 Cd F18 N12 O38 S6'
_chemical_formula_weight         2444.33
_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                88.380(2)
_cell_angle_beta                 84.943(2)
_cell_angle_gamma                65.788(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5792(10)
_cell_length_b                   12.4592(11)
_cell_length_c                   19.0001(17)
_cell_measurement_temperature    100(2)
_cell_volume                     2490.2(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.630
_cod_database_code               7100769
Coordination chemistry of the bis(trifluoromethylsulfonyl)imide anion: molecular interactions in room temperature ionic liquids
Warren Oldham; David A. Costa; Brian L. Scott; Michael E. Stoll; D. Bridget Williams; Chemical Communications  (2005) –; doi:10.1039/b416830e

data_7100770
_publ_section_title
;
Coordination chemistry of the
bis(trifluoromethylsulfonyl)imide anion: molecular interactions in room
temperature ionic liquids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416830e
_journal_year                    2005
_chemical_formula_sum            'C22 H34 F12 N3 O8 S4 Si Ti'
_chemical_formula_weight         900.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.299(5)
_cell_angle_beta                 102.362(4)
_cell_angle_gamma                114.124(4)
_cell_formula_units_Z            2
_cell_length_a                   10.244(3)
_cell_length_b                   12.187(3)
_cell_length_c                   15.560(4)
_cell_measurement_temperature    203(2)
_cell_volume                     1713.8(8)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.745
_cod_database_code               7100770
Coordination chemistry of the bis(trifluoromethylsulfonyl)imide anion: molecular interactions in room temperature ionic liquids
Warren Oldham; David A. Costa; Brian L. Scott; Michael E. Stoll; D. Bridget Williams; Chemical Communications  (2005) –; doi:10.1039/b416830e

data_7100771
_publ_section_title
;
Coordination chemistry of the
bis(trifluoromethylsulfonyl)imide anion: molecular interactions in room
temperature ionic liquids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416830e
_journal_year                    2005
_chemical_formula_sum            'C14 H14 F12 N2 O8 Ru S4'
_chemical_formula_weight         795.58
_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                 98.438(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.760(5)
_cell_length_b                   14.354(6)
_cell_length_c                   17.295(7)
_cell_measurement_temperature    203(2)
_cell_volume                     2642(2)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    2.000
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100771
Coordination chemistry of the bis(trifluoromethylsulfonyl)imide anion: molecular interactions in room temperature ionic liquids
Warren Oldham; David A. Costa; Brian L. Scott; Michael E. Stoll; D. Bridget Williams; Chemical Communications  (2005) –; doi:10.1039/b416830e

data_7100772
_publ_section_title
;
Coordination chemistry of the
bis(trifluoromethylsulfonyl)imide anion: molecular interactions in room
temperature ionic liquids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416830e
_journal_year                    2005
_chemical_formula_sum            'C9 H5 F6 Fe N O6 S2'
_chemical_formula_weight         457.11
_space_group_IT_number           154
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.1524(14)
_cell_length_b                   9.1524(14)
_cell_length_c                   31.283(7)
_cell_measurement_temperature    203(2)
_cell_volume                     2269.4(7)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    2.007
_cod_database_code               7100772
Coordination chemistry of the bis(trifluoromethylsulfonyl)imide anion: molecular interactions in room temperature ionic liquids
Warren Oldham; David A. Costa; Brian L. Scott; Michael E. Stoll; D. Bridget Williams; Chemical Communications  (2005) –; doi:10.1039/b416830e

data_7100773
_publ_section_title
;
Coordination chemistry of the
bis(trifluoromethylsulfonyl)imide anion: molecular interactions in room
temperature ionic liquids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416830e
_journal_year                    2005
_chemical_formula_sum            'C14 H10 F12 N2 O8 S4 Ti'
_chemical_formula_weight         738.38
_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                94.226(5)
_cell_angle_beta                 109.178(4)
_cell_angle_gamma                92.533(5)
_cell_formula_units_Z            2
_cell_length_a                   9.862(3)
_cell_length_b                   10.505(3)
_cell_length_c                   12.736(4)
_cell_measurement_temperature    203(2)
_cell_volume                     1239.5(6)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.978
_cod_database_code               7100773
A novel chiral layered Co(II) coordination polymer with helical chains from achiral materials
Shilun Qiu; Qianrong Fang; Jinyu Sun; Ge Tian; Yan Wei; Ming Xue; Xiaoyu Yang; Guangshan Zhu; Chemical Communications  (2005) –; doi:10.1039/b417184e

data_7100774
_publ_section_title
;
A novel chiral layered Co(II) coordination polymer
with helical chains from achiral materials
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417184e
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C7 H9 Co N O7'
_chemical_formula_sum            'C7 H9 Co N O7'
_chemical_formula_weight         278.08
_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                   7.363(2)
_cell_length_b                   9.422(3)
_cell_length_c                   13.976(4)
_cell_measurement_temperature    293(2)
_cell_volume                     969.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.905
_cod_database_code               7100774
Hexyl-substituted oligothiophenes with a central terafluorophenylene unit: crystal engineering of planar structures for p-type organic semiconductors
Peter Skabara; Simon J. Coles; David J. Crouch; Martin J. Heeney; Michael B. Hursthouse; I. McCulloch; Chemical Communications  (2005) –; doi:10.1039/b417642a

data_7100775
_publ_section_title
;
Hexyl-substituted oligothiophenes with a central
terafluorophenylene unit: crystal engineering of planar structures for
p-type organic semiconductors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417642a
_journal_year                    2005
_chemical_formula_sum            'C46 H58 F4 S4'
_chemical_formula_weight         815.16
_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                91.678(3)
_cell_angle_beta                 97.587(4)
_cell_angle_gamma                102.556(4)
_cell_formula_units_Z            1
_cell_length_a                   6.1497(2)
_cell_length_b                   11.3722(8)
_cell_length_c                   15.4457(10)
_cell_measurement_temperature    120(2)
_cell_volume                     1043.26(11)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.297
_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               7100775
Hexyl-substituted oligothiophenes with a central terafluorophenylene unit: crystal engineering of planar structures for p-type organic semiconductors
Peter Skabara; Simon J. Coles; David J. Crouch; Martin J. Heeney; Michael B. Hursthouse; I. McCulloch; Chemical Communications  (2005) –; doi:10.1039/b417642a

data_7100776
_publ_section_title
;
Hexyl-substituted oligothiophenes with a central
terafluorophenylene unit: crystal engineering of planar structures for
p-type organic semiconductors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417642a
_journal_year                    2005
_chemical_formula_sum            'C34 H34 F4 S4'
_chemical_formula_weight         646.62
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5113(12)
_cell_length_b                   20.5113(12)
_cell_length_c                   14.2496(11)
_cell_measurement_temperature    120(2)
_cell_volume                     5995.0(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.433
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               7100776
C-H Activation (g-deprotonation) of a Sm(III) bis(trimethylsilyl)amide complex via macrocyclic stabilisation of the sodium counter ion
Michael Guy Gardiner; Jun Wang; Chemical Communications  (2005) –; doi:10.1039/b417679k

data_7100777
_publ_section_title
;
C-H Activation (g-deprotonation) of a Sm(III)
bis(trimethylsilyl)amide complex via macrocyclic stabilisation of the
sodium counter ion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417679k
_journal_year                    2005
_chemical_formula_sum            'C42 H66 N3 O2 Si2 Sm'
_chemical_formula_weight         851.51
_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                 113.1423(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.17170(10)
_cell_length_b                   27.7942(3)
_cell_length_c                   13.62490(10)
_cell_measurement_temperature    123(2)
_cell_volume                     4238.43(7)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.334
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100777
C-H Activation (g-deprotonation) of a Sm(III) bis(trimethylsilyl)amide complex via macrocyclic stabilisation of the sodium counter ion
Michael Guy Gardiner; Jun Wang; Chemical Communications  (2005) –; doi:10.1039/b417679k

data_7100778
_publ_section_title
;
C-H Activation (g-deprotonation) of a Sm(III)
bis(trimethylsilyl)amide complex via macrocyclic stabilisation of the
sodium counter ion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417679k
_journal_year                    2005
_chemical_formula_sum            'C52.5 H77 N3 Na O2 Si2 Sm'
_chemical_formula_weight         1011.69
_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                88.0740(6)
_cell_angle_beta                 89.2062(6)
_cell_angle_gamma                70.8546(4)
_cell_formula_units_Z            2
_cell_length_a                   11.87350(10)
_cell_length_b                   12.4181(2)
_cell_length_c                   18.6506(2)
_cell_measurement_temperature    123(2)
_cell_volume                     2596.38(5)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.294
_cod_original_formula_sum        'C52.50 H77 N3 Na O2 Si2 Sm'
_cod_database_code               7100778
Dibenzo[a,d]cycloheptenyl Dibenzophosphole Palladium Dichoride: Synthesis, X-Ray-Crystal Structure and Application in the Suzuki-Myaura Coupling
Le Floch,Pascal; Hansjorg Grutzmacher; Louis Ricard; Claire Thoumazet; Chemical Communications  (2005) –; doi:10.1039/b417716a

data_7100779
_publ_section_title
;
Dibenzo[a,d]cycloheptenyl Dibenzophosphole Palladium
Dichoride: Synthesis, X-Ray-Crystal Structure and Application in the
Suzuki-Myaura Coupling
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417716a
_journal_year                    2005
_chemical_formula_sum            'C27 H19 P'
_chemical_formula_weight         374.39
_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                 101.6900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4290(10)
_cell_length_b                   10.1650(10)
_cell_length_c                   18.9660(10)
_cell_measurement_temperature    150.0(1)
_cell_volume                     1968.9(3)
_diffrn_ambient_temperature      150.0(1)
_exptl_crystal_density_diffrn    1.263
_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               7100779
; Chemical Communications  (2005) –; doi:10.1039/b417716a

data_7100780
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417716a
_journal_year                    2005
_chemical_formula_sum            'C29 H23 Cl6 P Pd'
_chemical_formula_weight         721.54
_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                   10.3990(10)
_cell_length_b                   15.8850(10)
_cell_length_c                   17.0640(10)
_cell_measurement_temperature    150.0(1)
_cell_volume                     2818.8(4)
_diffrn_ambient_temperature      150.0(1)
_exptl_crystal_density_diffrn    1.700
_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               7100780
Spontaneous resolution in a halogen bonded supramolecular architecture
Pierangelo Metrangolo; Emanuela Guido; Rosalba Liantonio; Hannes Neukirch; Tullio Pilati; Giuseppe Resnati; Chemical Communications  (2005) –; doi:10.1039/b417771a

data_7100781
_publ_section_title
;
Spontaneous resolution in a halogen bonded
supramolecular architecture
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417771a
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         '(C10 H16 N2), (C8 F16 I2)'
_chemical_formula_sum            'C18 H16 F16 I2 N2'
_chemical_formula_weight         818.13
_chemical_name_common
;
N,N,N',N'-tetramethyl-p-phenylenediamine.1,8-
diiodioperfluorooctane
;
_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                   6.1910(10)
_cell_length_b                   19.168(3)
_cell_length_c                   21.858(4)
_cell_measurement_temperature    291(2)
_cell_volume                     2593.9(8)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    2.093
_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               7100781
Spontaneous resolution in a halogen bonded supramolecular architecture
Pierangelo Metrangolo; Emanuela Guido; Rosalba Liantonio; Hannes Neukirch; Tullio Pilati; Giuseppe Resnati; Chemical Communications  (2005) –; doi:10.1039/b417771a

data_7100782
_publ_section_title
;
Spontaneous resolution in a halogen bonded
supramolecular architecture
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417771a
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         '(C10 H16 N2), (C8 F16 I2)'
_chemical_formula_sum            'C18 H16 F16 I2 N2'
_chemical_formula_weight         818.13
_chemical_name_common
;
N,N,N',N'-tetramethyl-p-phenylenediamine.1,8-
diiodioperfluorooctane
;
_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                   6.1995(10)
_cell_length_b                   19.159(3)
_cell_length_c                   21.862(3)
_cell_measurement_temperature    291(2)
_cell_volume                     2596.7(7)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    2.093
_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.

'_geom_bond_publ_flag' value 'NO' changed to 'no' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (78 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100782