LMucko/crystallography-open-database huggingface dataset:
Synthesis and Characterisation of a {Ni21Ag} Cage
Richard Winpenny; Guillem Aromi; Aiden Bell; S. J. Teat; Chemical Communications  (2005) –; doi:10.1039/b503712c

data_7100051
_publ_section_title
;
Synthesis and Characterisation of a {Ni21Ag} Cage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503712c
_journal_year                    2005
_chemical_formula_sum            'C181.25 H274.25 Ag F37.5 N29.25 Ni21 O72.25'
_chemical_formula_weight         6072.33
_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                 106.099(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   48.308(3)
_cell_length_b                   15.6944(10)
_cell_length_c                   38.405(2)
_cell_measurement_temperature    150(2)
_cell_volume                     27975(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.442
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum
'C181.25 H274.25 Ag F37.50 N29.25 Ni21 O72.25'
_cod_database_code               7100051
Supramolecular Reagents: Versatile Tools for Non-covalent Synthesis
C. Aakeroy; John Desper; Joaquin F. Urbina; Chemical Communications  (2005) –; doi:10.1039/b503718b

data_7100052
_publ_section_title
;
Supramolecular Reagents: Versatile Tools for
Non-covalent Synthesis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503718b
_journal_year                    2005
_chemical_formula_moiety
;
(C13 H11 N3) (C7 H5 N O4) (C7 H4 N2 O6)
;
_chemical_formula_sum            'C27 H20 N6 O10'
_chemical_formula_weight         588.49
_chemical_name_common
;
N-((3-pyridyl)methyl)benzimidazole, 4-NO2-PhCOOH, 3,5-di(NO2)-
PhCOOH
;
_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                82.064(3)
_cell_angle_beta                 81.610(3)
_cell_angle_gamma                78.915(3)
_cell_formula_units_Z            4
_cell_length_a                   7.7602(11)
_cell_length_b                   15.269(2)
_cell_length_c                   22.456(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2566.7(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.523
_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               7100052
Supramolecular Reagents: Versatile Tools for Non-covalent Synthesis
C. Aakeroy; John Desper; Joaquin F. Urbina; Chemical Communications  (2005) –; doi:10.1039/b503718b

data_7100053
_publ_section_title
;
Supramolecular Reagents: Versatile Tools for
Non-covalent Synthesis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503718b
_journal_year                    2005
_chemical_formula_moiety
;
(C13 H11 N3) (C7 H4 N2 O6) (C9 H11 N O2)
;
_chemical_formula_sum            'C29 H26 N6 O8'
_chemical_formula_weight         586.56
_chemical_name_common
;
1-(3-pyridylmethyl)benzimidazole, 3,5-diNO2PhCOOH, 3-
Me2NPhCOOH
;
_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                95.489(4)
_cell_angle_beta                 90.318(5)
_cell_angle_gamma                91.503(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1324(7)
_cell_length_b                   10.8110(9)
_cell_length_c                   15.3761(13)
_cell_measurement_temperature    203(2)
_cell_volume                     1345.2(2)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.448
_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               7100053
Supramolecular Reagents: Versatile Tools for Non-covalent Synthesis
C. Aakeroy; John Desper; Joaquin F. Urbina; Chemical Communications  (2005) –; doi:10.1039/b503718b

data_7100054
_publ_section_title
;
Supramolecular Reagents: Versatile Tools for
Non-covalent Synthesis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503718b
_journal_year                    2005
_chemical_formula_moiety
;
(C14 H13 N3) (C7 H4 N2 O6) (C7 H5 N O4)
;
_chemical_formula_sum            'C28 H22 N6 O10'
_chemical_formula_weight         602.52
_chemical_name_common
;
1-(3-pyridylmethyl)-2-methyl-BzIm, 3,5-diNO2PhCOOH, 4-
NO2PhCOOH
;
_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                 91.012(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7318(8)
_cell_length_b                   7.0062(7)
_cell_length_c                   49.395(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2675.3(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.496
_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               7100054
Coordination Polymers Formed in Solution and in Solvent-Free Environment. Structural Transformation due to Interstitial Solvent Removal Revealed by X-ray Powder Diffraction
Marina Petrukhina; Vladimir V. Chernyshev; Evgeny V. Dikarev; Bo Li.; Roman V. Shpanchenko; Chemical Communications  (2005) –; doi:10.1039/b503748d

data_7100055
_publ_section_title
;
Coordination Polymers Formed in Solution and in
Solvent-Free Environment. Structural Transformation due to Interstitial
Solvent Removal Revealed by X-ray Powder Diffraction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503748d
_journal_year                    2005
_chemical_formula_moiety
;
[Rh2 (O2 C C F3)4 (C6 H4 (CN)2)]
;
_chemical_formula_sum            'C16 H4 F12 N2 O8 Rh2'
_chemical_formula_weight         786.03
_chemical_temperature_decomposition 603
_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                 114.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.411(20)
_cell_length_b                   16.879(19)
_cell_length_c                   8.348(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2481(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    2.105
_pd_proc_ls_prof_R_factor        0.0324
_pd_proc_ls_prof_wR_factor       0.0426
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '603
(decomposition)'. The value '603 (decomposition)' was changed to
'603'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100055
Coordination Polymers Formed in Solution and in Solvent-Free Environment. Structural Transformation due to Interstitial Solvent Removal Revealed by X-ray Powder Diffraction
Marina Petrukhina; Vladimir V. Chernyshev; Evgeny V. Dikarev; Bo Li.; Roman V. Shpanchenko; Chemical Communications  (2005) –; doi:10.1039/b503748d

data_7100056
_publ_section_title
;
Coordination Polymers Formed in Solution and in
Solvent-Free Environment. Structural Transformation due to Interstitial
Solvent Removal Revealed by X-ray Powder Diffraction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503748d
_journal_year                    2005
_chemical_formula_moiety
;
[Rh2 (O2 C C F3)4 (C6 H4 (CN)2)] (C6 H6)7/4 (C H2 Cl2)1/2
;
_chemical_formula_sum            'C27 H15.5 Cl F12 N2 O8 Rh2'
_chemical_formula_weight         965.18
_space_group_IT_number           62
_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                   16.3302(10)
_cell_length_b                   24.7253(15)
_cell_length_c                   8.7079(5)
_cell_measurement_temperature    173(2)
_cell_volume                     3516.0(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.823
_cod_original_formula_sum        'C27 H15.50 Cl F12 N2 O8 Rh2'
_cod_database_code               7100056
New diphosphine ligands based on diphenyl ether for the Pd-catalyzed CO/ethene copolymerization
P.W.N.M.Van Leeuwen; Maria Caporali; Christian Mueller; Anthony L. Spek; Bastiaan B. P. Staal; D.M. Tooke; Chemical Communications  (2005) –; doi:10.1039/b503764f

data_7100057
_publ_section_title
;
New diphosphine ligands based on diphenyl ether for
the Pd-catalyzed CO/ethene copolymerization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503764f
_journal_year                    2005
_chemical_formula_moiety         'C70 H96 Cl2 O P2 Pd'
_chemical_formula_sum            'C70 H96 Cl2 O P2 Pd'
_chemical_formula_weight         1192.71
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   25.241(3)
_cell_length_b                   20.053(4)
_cell_length_c                   26.004(2)
_cell_measurement_temperature    150(2)
_cell_volume                     13162(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.204
_cod_database_code               7100057
Syntheis, Characterization, and FET Properties of Novel Dithiazolylbenzothiadiazole Derivatives
Md. Akhtaruzzman; N. Kamata; J.-I. Nishida; S. Ando; H. Tada; M. Tomura; Y. Yamashita; Chemical Communications  (2005) –; doi:10.1039/b503814f

data_7100058
_publ_section_title
;
Syntheis, Characterization, and FET Properties of
Novel Dithiazolylbenzothiadiazole Derivatives
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503814f
_journal_year                    2005
_chemical_formula_moiety         'C12 H6 N4 S3 '
_chemical_formula_sum            'C12 H6 N4 S3'
_chemical_formula_weight         302.39
_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
_cell_angle_beta                 90.62(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.941(6)
_cell_length_b                   17.81(2)
_cell_length_c                   13.56(2)
_cell_measurement_temperature    93.2
_cell_volume                     1193(9)
_exptl_crystal_density_diffrn    1.683
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H6 N4 S3 '
_cod_database_code               7100058
Co-transport of H+/Cl- by a synthetic prodigiosin mimic
Philip Gale; Mark E. Light; Beth A. McNally; Korakot Navakhun; Kate E. Sliwinski; Bradley Smith; Chemical Communications  (2005) –; doi:10.1039/b503906a

data_7100059
_publ_section_title
;
Co-transport of H+/Cl- by a synthetic prodigiosin mimic
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503906a
_journal_year                    2005
_chemical_formula_sum            'C23 H22 N4 O'
_chemical_formula_weight         370.45
_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                82.523(2)
_cell_angle_beta                 76.069(2)
_cell_angle_gamma                82.898(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3267(2)
_cell_length_b                   10.4025(3)
_cell_length_c                   13.6141(4)
_cell_measurement_temperature    120(2)
_cell_volume                     993.93(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.238
_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               7100059
Co-transport of H+/Cl- by a synthetic prodigiosin mimic
Philip Gale; Mark E. Light; Beth A. McNally; Korakot Navakhun; Kate E. Sliwinski; Bradley Smith; Chemical Communications  (2005) –; doi:10.1039/b503906a

data_7100060
_publ_section_title
;
Co-transport of H+/Cl- by a synthetic prodigiosin
mimic
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503906a
_journal_year                    2005
_chemical_formula_sum            'C23 H25 Cl N4 O2'
_chemical_formula_weight         424.92
_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                 120.620(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.854(5)
_cell_length_b                   6.249(5)
_cell_length_c                   22.020(5)
_cell_measurement_temperature    120(2)
_cell_volume                     4246(4)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.330
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100060
Extending the chemistry of p-t-butylcalix[4]arene with H-bonding and secondary coordination
John Ripmeester; Philip Brown; Gary D. Enright; Konstantin A. Udachin; Chemical Communications  (2005) –; doi:10.1039/b503915k

data_7100061
_publ_section_title
;
Extending the chemistry of p-t-butylcalix[4]arene with
H-bonding and secondary coordination
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503915k
_journal_year                    2005
_chemical_formula_moiety         'C44H56O4 C4H9NH2'
_chemical_formula_sum            'C56 H93 N3 O6'
_chemical_formula_weight         904.33
_chemical_name_common            t-butyl-calix[4]arene*3n-butylamine*2H2O
_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                 94.224(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9000(10)
_cell_length_b                   22.2170(17)
_cell_length_c                   19.4755(15)
_cell_measurement_temperature    173(2)
_cell_volume                     5566.5(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.079
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100061
Extending the chemistry of p-t-butylcalix[4]arene with H-bonding and secondary coordination
John Ripmeester; Philip Brown; Gary D. Enright; Konstantin A. Udachin; Chemical Communications  (2005) –; doi:10.1039/b503915k

data_7100062
_publ_section_title
;
Extending the chemistry of p-t-butylcalix[4]arene with
H-bonding and secondary coordination
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503915k
_journal_year                    2005
_chemical_formula_moiety         'C44H56O4 C4H9NH2'
_chemical_formula_sum            'C36 H66.11 Cl1.16 N3.5 O2.5 Zn'
_chemical_formula_weight         694.53
_chemical_name_common
't-butyl-calix[4]arene*2(Zn(n-butylamine)3) 2Cl'
_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                77.408(2)
_cell_angle_beta                 86.846(2)
_cell_angle_gamma                79.320(2)
_cell_formula_units_Z            4
_cell_length_a                   12.5854(15)
_cell_length_b                   16.2134(19)
_cell_length_c                   20.695(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4049.5(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.139
_cod_original_formula_sum        'C36 H66.11 Cl1.16 N3.50 O2.50 Zn'
_cod_database_code               7100062
Extending the chemistry of p-t-butylcalix[4]arene with H-bonding and secondary coordination
John Ripmeester; Philip Brown; Gary D. Enright; Konstantin A. Udachin; Chemical Communications  (2005) –; doi:10.1039/b503915k

data_7100063
_publ_section_title
;
Extending the chemistry of p-t-butylcalix[4]arene with
H-bonding and secondary coordination
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503915k
_journal_year                    2005
_chemical_formula_moiety         'C44H56O4 C3H7NH2'
_chemical_formula_sum            'C120 H149.5 Ag2 N7 O10'
_chemical_formula_weight         2065.71
_chemical_name_common            t-butyl-calix[4]arene*(Ag(isopropylamine)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                 103.438(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.133(3)
_cell_length_b                   20.811(3)
_cell_length_c                   23.420(3)
_cell_measurement_temperature    173(2)
_cell_volume                     10492(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.308
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C120 H149.50 Ag2 N7 O10'
_cod_database_code               7100063
Macrocyclic aromatic tetrasulfonamides with a stable cone conformation
Bing Gong.; Yu An.; Wen Feng.; Oksana Gerlitz; Lan He.; Kazuhiro Yamato; Lihua Yuan.; Chong Zheng.; Chemical Communications  (2005) –; doi:10.1039/b503921e

data_7100064
_publ_section_title
;
Macrocyclic aromatic tetrasulfonamides with a stable
cone conformation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503921e
_journal_year                    2005
_chemical_formula_sum            'C49 H73 N7 O19 S4'
_chemical_formula_weight         1192.38
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.263(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.684(3)
_cell_length_b                   20.741(2)
_cell_length_c                   8.9393(9)
_cell_measurement_temperature    293(2)
_cell_volume                     6034.4(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.312
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7100064
The first rare earth organometallic complex of 1,4,7-trithiacyclononane: a precursor to unique cationic ethylene and alpha-olefin polymerisation catalysts supported by an all-sulfur donor ligand
Philip Mountford; Fanny Bonnet; A. R. Cowley; Cara S. Tredget; Chemical Communications  (2005) –; doi:10.1039/b503967c

data_7100065
_publ_section_title
;
The first rare earth organometallic complex of
1,4,7-trithiacyclononane: a precursor to unique cationic ethylene and
alpha-olefin polymerisation catalysts supported by an all-sulfur donor
ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503967c
_journal_year                    2005
_chemical_formula_moiety         ' C18 H45 S3 Sc Si3, 0.5(C7 H8) '
_chemical_formula_sum            'C21.5 H49 S3 Sc Si3'
_chemical_formula_weight         533.04
_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
_cell_angle_beta                 100.0286(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0776(4)
_cell_length_b                   15.6656(3)
_cell_length_c                   20.0619(4)
_cell_measurement_temperature    150
_cell_volume                     6213.6(2)
_exptl_crystal_density_diffrn    1.140
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        ' C21.50 H49 S3 Sc Si3 '
_cod_database_code               7100065