LMucko/crystallography-open-database huggingface dataset:
Crystal structure of betaine potassium bromide dihydrate, C~5~H~11~NO~2~ · KBr · 2H~2~O
Andrade, L. C. R.; Costa, M. M. R.; Pinto, Filipa; Paixão, J. A.; Almeida, A.; Chaves, M. R.; Klöpperpieper, A.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 537–538; doi:

data_8101339
_publ_section_title
;
Crystal structure of betaine potassium bromide dihydrate, C~5~H~11~NO~2~ 
&#x00B7; KBr &#x00B7; 2H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              537
_journal_page_last               538
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C5 H11 N O2, K Br, 2 (H2 O)'
_chemical_formula_structural     'C5 H11 N O2 . K Br . 2 (H2 O)'
_chemical_formula_sum            'C5 H15 Br K N O4'
_chemical_formula_weight         272.19
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7170(5)
_cell_length_b                   25.181(2)
_cell_length_c                   7.4923(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1078.61(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.676
_cod_database_code               8101339
Crystal structure of 9-benzoyl-5-methoxy-7-phenyl-7-phthalimido-2, 2,3,3-tetramethyl-1,4,6-trioxa-5-phospha(V)spiro[4.4]non-8-en, C~62~H~60~N~2~O~14~P~2~ and of dimethyl 3-(4,4,4',4',5,5,5',5'-octamethyl-1,1',3,3'-tetraoxa-2-phospha(V)-spiro[4.4] nonanyl)-2(N,N-dimethyl)succinate), C~20~H~38~NO~8~P, two tetraoxaspiro-phosphorane(V) intermediates
Neuman, Alain; Leroux, Yves; El Manouni, Driss; Prangé, Thierry; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 539–543; doi:

data_8101340
_publ_section_title
;
Crystal structure of 9-benzoyl-5-methoxy-7-phenyl-7-phthalimido-2,
2,3,3-tetramethyl-1,4,6-trioxa-5-phospha(V)spiro[4.4]non-8-en, 
C~62~H~60~N~2~O~14~P~2~ and of dimethyl 
3-(4,4,4',4',5,5,5',5'-octamethyl-1,1',3,3'-tetraoxa-2-phospha(V)-spiro[4.4]
nonanyl)-2(N,N-dimethyl)succinate), C~20~H~38~NO~8~P, two 
tetraoxaspiro-phosphorane(V) intermediates
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              539
_journal_page_last               543
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C31 N1 H30 P'
_chemical_formula_sum            'C62 H60 N2 P2'
_chemical_formula_weight         559.51
_chemical_name_common            phtalimido-spirophosphoran
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.45(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.944(2)
_cell_length_b                   26.895(4)
_cell_length_c                   13.359(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5633.5(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.322
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C62 N2 H60 P2'
_cod_database_code               8101340
Crystal structure of 9-benzoyl-5-methoxy-7-phenyl-7-phthalimido-2, 2,3,3-tetramethyl-1,4,6-trioxa-5-phospha(V)spiro[4.4]non-8-en, C~62~H~60~N~2~O~14~P~2~ and of dimethyl 3-(4,4,4',4',5,5,5',5'-octamethyl-1,1',3,3'-tetraoxa- 2-phospha(V)-spiro[4.4]nonanyl)-2(N,N-dimethyl)succinate), C~20~H~38~NO~8~P, two tetraoxaspiro-phosphorane(V) intermediates
Neuman, Alain; Leroux, Yves; El Manouni, Driss; Prangé, Thierry; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 539–543; doi:

data_8101341
_publ_section_title
;
Crystal structure of 9-benzoyl-5-methoxy-7-phenyl-7-phthalimido-2,
2,3,3-tetramethyl-1,4,6-trioxa-5-phospha(V)spiro[4.4]non-8-en, C~62~H~60~N~2~O~14~P~2~ 
and of dimethyl 3-(4,4,4',4',5,5,5',5'-octamethyl-1,1',3,3'-tetraoxa-
2-phospha(V)-spiro[4.4]nonanyl)-2(N,N-dimethyl)succinate), C~20~H~38~NO~8~P, 
two tetraoxaspiro-phosphorane(V) intermediates
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              539
_journal_page_last               543
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C20 H38 N O8 P'
_chemical_formula_sum            'C20 H38 N O8 P'
_chemical_formula_weight         451.48
_chemical_name_common            dimethylamino-spirophosphoran
_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(3)
_cell_angle_beta                 95.86(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   15.915(2)
_cell_length_b                   15.829(2)
_cell_length_c                   9.955(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2494.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.202
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101341
Crystal structure of octa(p-hydroxy)octakis(propyloxy)calix[8]arene– acetone (1/4), C~80~H~96~O~16~ · 4CH~3~COCH~3~
Leverd, Pascal C.; Huc, Vincent; Palacin, Serge; Nierlich, Martine; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 549–552; doi:

data_8101342
_publ_section_title
;
Crystal structure of octa(p-hydroxy)octakis(propyloxy)calix[8]arene--
acetone (1/4), C~80~H~96~O~16~ &#x00B7; 4CH~3~COCH~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              549
_journal_page_last               552
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C92 H120 O20'
_chemical_formula_weight         1545.88
_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                75.82(3)
_cell_angle_beta                 79.79(3)
_cell_angle_gamma                71.16(3)
_cell_formula_units_Z            2
_cell_length_a                   16.162(3)
_cell_length_b                   16.234(3)
_cell_length_c                   18.301(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4380.8(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.172
_cod_database_code               8101342
Crystal structure of tert-butyl 2-(2-oxo-2-phenylethyl)-3-phenyl-cyclopropane carboxylate, C~22~H~24~O~3~
Avery, T. D.; Fallon, G. D.; Taylor, D. K.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 544–546; doi:

data_8101343
_publ_section_title
;
Crystal structure of tert-butyl 2-(2-oxo-2-phenylethyl)-3-phenyl-cyclopropane 
carboxylate, C~22~H~24~O~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              544
_journal_page_last               546
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C22 H24 O3'
_chemical_formula_weight         336.43
_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                98.598(2)
_cell_angle_beta                 97.471(3)
_cell_angle_gamma                96.224(3)
_cell_formula_units_Z            4
_cell_length_a                   6.0591(3)
_cell_length_b                   15.2931(9)
_cell_length_c                   20.501(1)
_cell_measurement_temperature    173
_cell_volume                     1846.5(2)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.210
_cod_original_formula_sum        'C22 H24 O3 '
_cod_database_code               8101343
Crystal structure of 2-(4-nitro-2-ethylsulfonylbenzyl)pyridine, C~14~H~14~N~2~O~4~S
Heynderickx, Arnault; Lokshin, Vladimir; Samat, André; Guglielmetti, Robert; Pèpe, Gérard; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 553–554; doi:

data_8101344
_publ_section_title
;
Crystal structure of 2-(4-nitro-2-ethylsulfonylbenzyl)pyridine, 
C~14~H~14~N~2~O~4~S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              553
_journal_page_last               554
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C14 H14 N2 O4 S'
_chemical_formula_weight         306.33
_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                 93.50(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.130(1)
_cell_length_b                   18.879(3)
_cell_length_c                   14.454(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1397.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.456
_refine_ls_R_factor_obs          0.0426
_refine_ls_wR_factor_obs         0.0865
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101344
Crystal structure of S-[4-(2,6-dimethylphenylselenide)-3,5-dimethyl- phenyl]-dibenzothiophenium bis(triflate) hydrate, [C~20~H~16~SSe~0.5~] ~2~ · (CF~3~O~3~S)~2~ · 2.78H~2~O
Horn, E.; Zhang, S.-Z.; Nakahodo, T.; Sato, Soichi; Furukawa, Naomichi; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 555–556; doi:

data_8101345
_publ_section_title
;
Crystal structure of S-[4-(2,6-dimethylphenylselenide)-3,5-dimethyl-
phenyl]-dibenzothiophenium bis(triflate) hydrate, [C~20~H~16~SSe~0.5~]
~2~ &#x00B7; (CF~3~O~3~S)~2~ &#x00B7; 2.78H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              555
_journal_page_last               556
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         '[C20 H16 S Se0.5]2.(C1 F3 O3 S)2.(H20)2.78'
_chemical_formula_structural     '[C20 H16 S Se0.5]2.(C1 F3 O3 S)2.(H20)2.78'
_chemical_formula_sum            'C21 H18.78 F3 O4.39 S2 Se0.5'
_chemical_formula_weight         998.83
_chemical_name_common
;
S-[4-(2,6-Dimethylphenylselenide)-3,5-dimethyl-phenyl]-dibenzothiophenium
bis(triflate)  hydrate'
;
_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                 107.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.993(5)
_cell_length_b                   13.639(4)
_cell_length_c                   16.042(5)
_cell_measurement_temperature    296.2
_cell_volume                     4577(2)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.449
_refine_ls_R_factor_obs          0.0663
_refine_ls_wR_factor_obs         0.0719
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H18.78 F3 O4.39 S2 Se0.5 '
_cod_database_code               8101345
Crystal structure of N-(4-methyl-6-phenyl-2H-pyran-2-ylidene)-N-methyl benzenaminium iodide, C~19~H~18~INO
Kakou-Yao, R.; Uncuta, C.; Aycard, J.P.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 563–564; doi:

data_8101346
_publ_section_title
;
Crystal structure of N-(4-methyl-6-phenyl-2H-pyran-2-ylidene)-N-methyl 
benzenaminium iodide, C~19~H~18~INO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              563
_journal_page_last               564
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C19 H18 I N O'
_chemical_formula_weight         403.26
_space_group_IT_number           61
_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                90.00(1)
_cell_angle_beta                 90.00(1)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            8
_cell_length_a                   8.6733(1)
_cell_length_b                   16.9360(1)
_cell_length_c                   23.7983(1)
_cell_measurement_temperature    293
_cell_volume                     3495.76(8)
_exptl_crystal_density_diffrn    1.532
_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               8101346
Crystal structure of ytterbium-bis[bis(μ-dimethylsilylamido) ytterbium-dimethylsilylamide(tetrahydrofuran)]‒tetrahydrofuran (1/1), C~32~H~100~N~6~O~2~Si~12~Yb~3~ · C~4~H~8~O
Rabe, Gerd W.; Rheingold, A. L.; Incarvito, C. D.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 560–562; doi:

data_8101347
_publ_section_title
;
Crystal structure of ytterbium-bis[bis(\m-dimethylsilylamido)
ytterbium-dimethylsilylamide(tetrahydrofuran)]--tetrahydrofuran (1/1), 
C~32~H~100~N~6~O~2~Si~12~Yb~3~ &#x00B7; C~4~H~8~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              560
_journal_page_last               562
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C36 H108 N6 O3 Si12 Yb3'
_chemical_formula_weight         1529.48
_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                 96.600(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4205(17)
_cell_length_b                   28.422(5)
_cell_length_c                   21.796(4)
_cell_measurement_temperature    173(2)
_cell_volume                     7027.9(19)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.446
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-11

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               8101347
Crystal structure of [3,3'-iminobis(N,N-dimethylpropylamine)] (flavonolato) zinc(II) perchlorate, [Zn(fla)(idpaH)]ClO~4~
Kaizer, József; Kupán, Ádám; Pap, József; Speier, Gábor; Réglier, Marius; Michel, Giorgi; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 571–572; doi:

data_8101348
_publ_section_title
;
Crystal structure of [3,3'-iminobis(N,N-dimethylpropylamine)] (flavonolato)
zinc(II) perchlorate, [Zn(fla)(idpaH)]ClO~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              571
_journal_page_last               572
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C25 H34 Cl N3 O7 Zn '
_chemical_formula_structural     '[Zn(fla) (idpaH)] Cl O4'
_chemical_formula_sum            'C25 H34 Cl N3 O7 Zn'
_chemical_formula_weight         589.384
_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                95.278(2)
_cell_angle_beta                 90.593(2)
_cell_angle_gamma                101.721(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1974(3)
_cell_length_b                   11.7178(5)
_cell_length_c                   12.8801(6)
_cell_measurement_temperature    298
_cell_volume                     1352.8(6)
_exptl_crystal_density_diffrn    1.447
_refine_diff_density_rms         0.05
_refine_ls_goodness_of_fit_gt    1.379
_reflns_d_resolution_high        0.63
_reflns_d_resolution_low         1.85
_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_original_formula_sum        'C25 H34 Cl N3 O7 Zn '
_cod_database_code               8101348
Crystal structure of N-(4,6-diphenyl-2H-pyran-2-ylidene)-N-methyl benzenaminium iodide‒chloroform, C~24~H~20~INO · CHCl~3~
Kakou-Yao, R.; Uncuta, C.; Aycard, J.P.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 565–566; doi:

data_8101349
_publ_section_title
;
Crystal structure of N-(4,6-diphenyl-2H-pyran-2-ylidene)-N-methyl 
benzenaminium iodide--chloroform, C~24~H~20~INO &#x00B7; CHCl~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              565
_journal_page_last               566
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     '(C24 H20 I1 N1 O1). C H Cl3'
_chemical_formula_sum            'C25 H21 Cl3 I N O'
_chemical_formula_weight         584.53
_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(1)
_cell_angle_beta                 121.00(1)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            8
_cell_length_a                   34.555(1)
_cell_length_b                   7.125(1)
_cell_length_c                   24.330(1)
_cell_measurement_temperature    293
_cell_volume                     5134.35(2)
_exptl_crystal_density_diffrn    1.51
_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               8101349
Crystal structure of polymeric diaquabis(pyridine)-μ~2~-squarato (1,3)copper(II), [Cu(C~4~O~4~)(C~5~H~5~N)~2~(H~2~O)~2~]
Krupicka, Erik; Grünert, Anke; Lentz, Axel; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 573–574; doi:

data_8101350
_publ_section_title
;
Crystal structure of polymeric diaquabis(pyridine)-\m~2~-squarato
(1,3)copper(II), [Cu(C~4~O~4~)(C~5~H~5~N)~2~(H~2~O)~2~]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              573
_journal_page_last               574
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         '(Cu 2+), (C5 H5 N)2, (C4 O4 2-), 2(H2 O)'
_chemical_formula_structural     '[Cu (C4 O4)(C5 H5 N)2 (H2 O)2]'
_chemical_formula_sum            'C14 H14 Cu N2 O6'
_chemical_formula_weight         369.81
_space_group_IT_number           61
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8307(7)
_cell_length_b                   12.3900(11)
_cell_length_c                   15.4824(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1502.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      1.59
_cod_database_code               8101350
Crystal structure of 1,3,5,7-tetraethyl-2,4,6,8,9,10-hexathiaadamantane, C~4~S~6~(C~2~H~5~)~4~
Mahjoub, Ahmed; Zantour, Hédi; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 577–578; doi:

data_8101351
_publ_section_title
;
Crystal structure of 1,3,5,7-tetraethyl-2,4,6,8,9,10-hexathiaadamantane, 
C~4~S~6~(C~2~H~5~)~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              577
_journal_page_last               578
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C12 H20 S6'
_chemical_formula_weight         356.64
_chemical_melting_point          394
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.895(4)
_cell_length_b                   8.895(4)
_cell_length_c                   20.683(11)
_cell_measurement_temperature    193(2)
_cell_volume                     1636.5(13)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.448
_refine_ls_R_factor_obs          0.0461
_refine_ls_wR_factor_obs         0.1016
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               8101351