LMucko/crystallography-open-database huggingface dataset:
Crystal structure of dihydrogenpimelato(1,10-phenanthroline-N,N')zinc (II), Zn(C~12~H~8~N~2~)~2~[OOC(CH~2~)~5~COOH]~2~
Zheng, Yue-Qing; Liu, Wen-Han; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 199–200; doi:

data_8100603
_publ_section_title
;
Crystal structure of dihydrogenpimelato(1,10-phenanthroline-N,N')zinc
(II), Zn(C~12~H~8~N~2~)~2~[OOC(CH~2~)~5~COOH]~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              199
_journal_page_last               200
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'Zn(C12 H8 N2)2(OOC(CH2)5 COOH)2'
_chemical_formula_sum            'C26 H30 N2 O8 Zn'
_chemical_formula_weight         563.89
_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                 100.840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.533(2)
_cell_length_b                   9.854(2)
_cell_length_c                   19.461(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2548.9(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.469
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100603
Refinement of the crystal structure of (9,10-triptyceno)-25-crown- 7, C~34~H~40~O~7~, measured at 173 K
Bryan, Jeffrey C.; Gakh, Andrei A.; Sachleben, Richard A.; Hay, Benjamin P.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 225–227; doi:

data_8100604
_publ_section_title
;
Refinement of the crystal structure of (9,10-triptyceno)-25-crown-
7, C~34~H~40~O~7~, measured at 173 K
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              225
_journal_page_last               227
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C34 H40 O7'
_chemical_formula_structural     'C34 H40 O7'
_chemical_formula_sum            'C34 H40 O7'
_chemical_formula_weight         560.66
_chemical_melting_point          189
_chemical_name_common            (9,10-triptyceno)-25-crown-7
_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
_cell_angle_beta                 97.642(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.115(2)
_cell_length_b                   15.7473(12)
_cell_length_c                   15.225(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2878.8(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.294
_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               8100604
Crystal structure of 1,6-di(ferrocenyl)-3,4-dihydroxy-hexa-2,4-diene- 1,6-dion, Fe~2~(C~5~H~5~)~2~(C~16~H~12~O~4~)
Mayer, Peter; Woisetschläger, Oliver E.; Beck, Wolfgang; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 205–206; doi:

data_8100605
_publ_section_title
;
Crystal structure of 1,6-di(ferrocenyl)-3,4-dihydroxy-hexa-2,4-diene-
1,6-dion, Fe~2~(C~5~H~5~)~2~(C~16~H~12~O~4~)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              205
_journal_page_last               206
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'Fe2, 2(C5 H5), C16 H12 O4'
_chemical_formula_structural     'Fe2(C5 H5)2 (C16 H12 O4)'
_chemical_formula_sum            'C26 H22 Fe2 O4'
_chemical_formula_weight         510.140
_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                90.0000
_cell_angle_beta                 90.9453(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   5.99050(20)
_cell_length_b                   15.02530(40)
_cell_length_c                   12.04970(40)
_cell_measurement_temperature    200(3)
_cell_volume                     1084.435(58)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.56233(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100605
Crystal structure of tetramethyl (1α,2β,3α,5α,6β,7α,8β,9α,11α,12β)- 4,10-dioxahexacyclo[5.5.1.0^2,6^.0^3,5^. 0^8,12^.0^9,11^]tridecane-3,5,9,11- tetracarboxylate, C~19~H~20~O~10~
Mahadevan, I. B.; Russell, R. A.; Warrener, R. N.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 207–208; doi:

data_8100606
_publ_section_title
;
Crystal structure of tetramethyl (1\a,2\b,3\a,5\a,6\b,7\a,8\b,9\a,11\a,12\b)-
4,10-dioxahexacyclo[5.5.1.0^2,6^.0^3,5^. 0^8,12^.0^9,11^]tridecane-3,5,9,11-
tetracarboxylate, C~19~H~20~O~10~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              207
_journal_page_last               208
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C19 H20 O10 '
_chemical_formula_structural     'C19 H20 O10 '
_chemical_formula_sum            'C19 H20 O10'
_chemical_formula_weight         408.36
_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                 95.96(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.309(2)
_cell_length_b                   12.471(3)
_cell_length_c                   20.930(7)
_cell_measurement_temperature    293
_cell_volume                     1897.5(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.429
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H20 O10 '
_cod_database_code               8100606
Crystal structure of bis[5-methyl-1-(2'-pyridyl)pyrazol-3-carboxamide]- nitratozinc(II) nitrate perchlorate monohydrate, [Zn(C~0~H~10~N~4~O) ~2~NO~3~][(NO~3~)~0.6~(ClO~4~)~0.4~] · H~2~O, an unusual zinc(II) complex
Ramazani, Ali; Morsali, Ali; Jamali, Fahimeh; Gouranlou, Farideh; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 228–230; doi:

data_8100607
_publ_section_title
;
Crystal structure of bis[5-methyl-1-(2'-pyridyl)pyrazol-3-carboxamide]-
nitratozinc(II) nitrate perchlorate monohydrate, [Zn(C~0~H~10~N~4~O)
~2~NO~3~][(NO~3~)~0.6~(ClO~4~)~0.4~] &#x00B7; H~2~O, an unusual zinc(II) 
complex
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              228
_journal_page_last               230
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety
'C20 H20 N9 O5 Zn 1+, 0.4(Cl O4 1-), 0.6(N O3 1-) H2 O'
_chemical_formula_structural     '[Zn(L)2 NO3][(NO3)0.6(ClO4)0.4] . H2O'
_chemical_formula_sum            'C20 H22 Cl0.4 N9.6 O9.4 Zn'
_chemical_formula_weight         626.82
_chemical_melting_point          220
_chemical_name_common            IRIB-ZU
_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                95.375(16)
_cell_angle_beta                 98.866(15)
_cell_angle_gamma                106.313(15)
_cell_formula_units_Z            2
_cell_length_a                   7.5884(14)
_cell_length_b                   9.688(2)
_cell_length_c                   18.538(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1278.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.628
_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        'C20 H22 Cl0.40 N9.60 O9.40 Zn'
_cod_database_code               8100607
Crystal structure of dimethyl (1α,2β,3α,4β,7β,8α,9β,10α)-13-di (methylthio)methylidene-pentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11- diene-2,9-dicarboxylate, C~21~H~24~O~4~S~2~
Palmer, C.; Russell, R. A.; Warrener, R. N.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 209–210; doi:

data_8100608
_publ_section_title
;
Crystal structure of dimethyl (1\a,2\b,3\a,4\b,7\b,8\a,9\b,10\a)-13-di
(methylthio)methylidene-pentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11-
diene-2,9-dicarboxylate, C~21~H~24~O~4~S~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              209
_journal_page_last               210
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C21 H24 O4 S2'
_chemical_formula_structural     'C21 H24 O4 S2 '
_chemical_formula_sum            'C21 H24 O4 S2'
_chemical_formula_weight         404.54
_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                 110.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.962(3)
_cell_length_b                   12.797(2)
_cell_length_c                   15.189(4)
_cell_measurement_temperature    293
_cell_volume                     2000.4(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.343
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100608
Crystal structure of dimethyl (1α,2β,3α,4β,7β,8α,9β,10α)-13- isopropylidene-pentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11-diene-2,9- dicarboxylate, C~21~H~24~O~4~
Russell, R. A.; Schultz, A. C.; Warrener, R. N.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 211–212; doi:

data_8100609
_publ_section_title
;
Crystal structure of dimethyl (1\a,2\b,3\a,4\b,7\b,8\a,9\b,10\a)-13-
isopropylidene-pentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11-diene-2,9-
dicarboxylate, C~21~H~24~O~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              211
_journal_page_last               212
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C21 H24 O4 '
_chemical_formula_structural     'C21 H24 O4 '
_chemical_formula_sum            'C21 H24 O4'
_chemical_formula_weight         340.42
_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
_cell_angle_beta                 91.42(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.547(2)
_cell_length_b                   19.014(3)
_cell_length_c                   9.877(2)
_cell_measurement_temperature    293
_cell_volume                     1792.4(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.261
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H24 O4 '
_cod_database_code               8100609
Crystal structure of (1α,8α,9β,12β)-1,8-diphenyl- 13-oxatetracyclo-[6.4.1.0^2,7^.0^9,12^]trideca-2,4,6,10-tetraene, C~24~H~18~O
Amarasekara, A. S.; Russell, R. A.; Warrener, R. N.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 213–214; doi:

data_8100610
_publ_section_title
;
Crystal structure of (1\a,8\a,9\b,12\b)-1,8-diphenyl-
13-oxatetracyclo-[6.4.1.0^2,7^.0^9,12^]trideca-2,4,6,10-tetraene, 
C~24~H~18~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              213
_journal_page_last               214
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C24 H18 O1'
_chemical_formula_structural     'C24 H18 O1'
_chemical_formula_sum            'C24 H18 O'
_chemical_formula_weight         322.41
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.870(4)
_cell_length_b                   16.78(2)
_cell_length_c                   10.520(6)
_cell_measurement_temperature    293
_cell_volume                     3507(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.221
_cod_original_formula_sum        'C24 H18 O1'
_cod_database_code               8100610
Crystal structure of N,N'-bis(2-(4-pyridyl)ethyl)perylene-3,4:9,10- bis(dicarboximide), C~38~H~24~N~4~O~4~
Mizuguchi, Jin; Tojo, Kaoru; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 247–248; doi:

data_8100611
_publ_section_title
;
Crystal structure of N,N'-bis(2-(4-pyridyl)ethyl)perylene-3,4:9,10-
bis(dicarboximide), C~38~H~24~N~4~O~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              247
_journal_page_last               248
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C38 H24 N4 O4 '
_chemical_formula_structural     'C38 H24 N4 O4 '
_chemical_formula_sum            'C38 H24 N4 O4'
_chemical_formula_weight         600.63
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.957(2)
_cell_length_b                   15.199(1)
_cell_length_c                   6.7114(6)
_cell_measurement_temperature    93.2
_cell_volume                     2647(1)
_exptl_crystal_density_diffrn    1.507
_cod_original_formula_sum        'C38 H24 N4 O4 '
_cod_database_code               8100611
Crystal structure of bis(phthalazino)azine, C~8~H~6~N~3~
Ianelli, Sandra; Carcelli, Mauro; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 203–204; doi:

data_8100612
_publ_section_title
;
Crystal structure of bis(phthalazino)azine, C~8~H~6~N~3~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              203
_journal_page_last               204
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C8 H6 N3'
_chemical_formula_sum            'C8 H6 N3'
_chemical_formula_weight         144.16
_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                90.000(5)
_cell_angle_beta                 110.570(10)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.847(3)
_cell_length_b                   4.7060(10)
_cell_length_c                   14.058(4)
_cell_measurement_temperature    293(2)
_cell_volume                     671.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.425
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100612
Crystal structure of bis(η^5^-pentamethylcyclopentadienyl)[μ~3~- (η^2^-3-trimethyl-propinylcarboxylato)-bis(tricarbonylcobalt)- titan], C~33~H~39~Co~2~O~8~Ti
Spannenberg, Anke; Dallmann, Kai; Burlakov, Vladimir V.; Rosenthal, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 239–240; doi:

data_8100613
_publ_section_title
;
Crystal structure of bis(\h^5^-pentamethylcyclopentadienyl)[\m~3~-
(\h^2^-3-trimethyl-propinylcarboxylato)-bis(tricarbonylcobalt)-
titan], C~33~H~39~Co~2~O~8~Ti
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              239
_journal_page_last               240
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C33 H39 Co2 O8 Ti'
_chemical_formula_sum            'C33 H39 Co2 O8 Ti'
_chemical_formula_weight         729.40
_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                 90.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.651(2)
_cell_length_b                   19.184(4)
_cell_length_c                   20.632(4)
_cell_measurement_temperature    200(2)
_cell_volume                     3424.0(13)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.415
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100613
Crystal structure of bis(η^5^-pentamethylcyclopentadienyl)(μ~3~- (oxymethylidin)-cyclo-(tricarbonylcobalt)(monocarbonylcobalt)-(μ~2~- η^2^-3-trimethylpropinyl)titan, C~31~H~39~Co~2~O~5~Ti
Spannenberg, Anke; Dallmann, Kai; Burlakov, Vladimir V.; Rosenthal, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 241–243; doi:

data_8100614
_publ_section_title
;
Crystal structure of bis(\h^5^-pentamethylcyclopentadienyl)(\m~3~-
(oxymethylidin)-cyclo-(tricarbonylcobalt)(monocarbonylcobalt)-(\m~2~-
\h^2^-3-trimethylpropinyl)titan, C~31~H~39~Co~2~O~5~Ti
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              241
_journal_page_last               243
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C31 H39 Co2 O5 Ti'
_chemical_formula_sum            'C31 H39 Co2 O5 Ti'
_chemical_formula_weight         657.38
_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                   12.714(3)
_cell_length_b                   15.495(3)
_cell_length_c                   15.596(3)
_cell_measurement_temperature    200(2)
_cell_volume                     3072.5(11)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.421
_cod_database_code               8100614
Crystal structure of (4bS,9S)4b-hydroxy-11,13-dioxo-4b,7,8,9,10,11, 12,13-octahydro-5H-6-thia-10,12a-diaza-cyclodeca[a]indene-9-carboxylic acid methyl ester, C~16~H~18~N~2~O~5~S, with a remarkable short S···H contact of 2.61 Å
Griesbeck, Axel G.; Oelgemöller, Michael; Lex, Johann; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 235–236; doi:

data_8100615
_publ_section_title
;
Crystal structure of (4bS,9S)4b-hydroxy-11,13-dioxo-4b,7,8,9,10,11,
12,13-octahydro-5H-6-thia-10,12a-diaza-cyclodeca[a]indene-9-carboxylic 
acid methyl ester, C~16~H~18~N~2~O~5~S, with a remarkable short 
S&#x00B7;&#x00B7;&#x00B7;H contact of 2.61 \%A
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              235
_journal_page_last               236
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C16 H18 N2 O5 S1'
_chemical_formula_sum            'C16 H18 N2 O5 S'
_chemical_formula_weight         350.38
_chemical_melting_point          472.0(10)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.95(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.390(1)
_cell_length_b                   7.105(1)
_cell_length_c                   11.639(1)
_cell_measurement_temperature    293(2)
_cell_volume                     807.64(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.441
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '471-473' was changed to '472.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16 H18 N2 O5 S1'
_cod_database_code               8100615
Crystal structure of dimeric bis(tetrahydroindenyl)-2-trimethylsilyl- 3-trimetylsiloxacarbonyl-zirconafuran-4-one, C~56~H~80~O~8~Si~4~Zr~2~
Hongsui, Sun; Spannenberg, Anke; Burlakov, Vladimir V.; Baumann, Wolfgang; Arndt, Perdita; Rosenthal, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 237–238; doi:

data_8100616
_publ_section_title
;
Crystal structure of dimeric bis(tetrahydroindenyl)-2-trimethylsilyl-
3-trimetylsiloxacarbonyl-zirconafuran-4-one, C~56~H~80~O~8~Si~4~Zr~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              237
_journal_page_last               238
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C56 H80 O8 Si4 Zr2'
_chemical_formula_sum            'C56 H80 O8 Si4 Zr2'
_chemical_formula_weight         1176.00
_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                 98.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.381(2)
_cell_length_b                   11.994(2)
_cell_length_c                   19.029(4)
_cell_measurement_temperature    200(2)
_cell_volume                     2791.1(9)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.399
_refine_ls_R_factor_obs          0.0351
_refine_ls_wR_factor_obs         0.0780
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100616