LMucko/crystallography-open-database huggingface dataset:
Crystal structure of N,N'-diphenylguanidinium acetate, C~13~H~14~N~3~ ^+^C~2~H~3~O~2~^‒^
Matos Beja, A.; Paixão, J. A.; Ramos Silva, M.; Alte da Veiga, L.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 579–580; doi:

data_8101352
_publ_section_title
;
Crystal structure of N,N'-diphenylguanidinium acetate, C~13~H~14~N~3~
^+^C~2~H~3~O~2~^--^
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              579
_journal_page_last               580
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C13 H14 N3 1+, C2 H3 O2 1-'
_chemical_formula_structural     'C13 H14 N3+ C2 H3 O2 -'
_chemical_formula_sum            'C15 H17 N3 O2'
_chemical_formula_weight         271.32
_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                 106.06(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.886(4)
_cell_length_b                   10.672(4)
_cell_length_c                   12.198(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1486.9(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.212
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8101352
Crystal structure of guanidinium urate monohydrate, C~5~H~3~N~4~O~3~ (CH~6~N~3~) · H~2~O
Poje, Nevenka; Poje, Mirko; Vicković, Ivan; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 583–584; doi:

data_8101353
_publ_section_title
;
Crystal structure of guanidinium urate monohydrate, C~5~H~3~N~4~O~3~
(CH~6~N~3~) &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              583
_journal_page_last               584
_journal_volume                  215
_journal_year                    2000
_chemical_formula_analytical     'C6 H11 N7 O4'
_chemical_formula_moiety         'C5 H3 N4 O3, C H6 N3, H2 O'
_chemical_formula_structural     'C5 H3 N4 O3 (C H6 N3) . H2 O'
_chemical_formula_sum            'C6 H11 N7 O4'
_chemical_formula_weight         245.22
_chemical_melting_point_gt       550
_chemical_name_common            'Guanidinium urate monohydrate'
_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                70.460(10)
_cell_angle_beta                 84.90(2)
_cell_angle_gamma                66.260(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8720(10)
_cell_length_b                   7.9750(10)
_cell_length_c                   10.4770(10)
_cell_measurement_temperature    293(2)
_cell_volume                     494.63(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      1.65
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>550' was changed to
'550' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101353
Crystal structure of 1-(phthalimidoethyl)-1,2-dicarba-closo-dodecaborane, C~12~H~19~B~10~NO~2~
Rendina, L. M.; Todd, J. A.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 547–548; doi:

data_8101354
_publ_section_title
;
Crystal structure of 1-(phthalimidoethyl)-1,2-dicarba-closo-dodecaborane, 
C~12~H~19~B~10~NO~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              547
_journal_page_last               548
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C12 H19 B10 N O2 '
_chemical_formula_structural     'C12 H19 B10 N O2 '
_chemical_formula_sum            'C12 H19 B10 N O2'
_chemical_formula_weight         317.39
_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                 100.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.155(2)
_cell_length_b                   17.35(1)
_cell_length_c                   13.902(5)
_cell_measurement_temperature    173
_cell_volume                     1696(1)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.243
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H19 B10 N O2 '
_cod_database_code               8101354
Crystal structure of betainium perchlorate hydrate, [(CH~3~)~3~NCH~2~COOH] ClO~4~ · H~2~O
Matos Beja, A.; Paixão, J. A.; Ramos Silva, M.; Alte da Veiga, L.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 581–582; doi:

data_8101355
_publ_section_title
;
Crystal structure of betainium perchlorate hydrate, [(CH~3~)~3~NCH~2~COOH]
ClO~4~ &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              581
_journal_page_last               582
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C5H12NO2 1+,Cl O4 1-,H2O'
_chemical_formula_structural     '[(C H3)3N C H2 C O O H] Cl O4 . H2 O'
_chemical_formula_sum            'C5 H14 Cl N O7'
_chemical_formula_weight         235.62
_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                 110.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.867(4)
_cell_length_b                   9.246(3)
_cell_length_c                   12.200(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1039.6(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.505
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101355
Crystal structure of 5-(1-pentyl)-2,3,3aα,4,5,7aα-hexahydroindene- 4α-carboxanilide, C~21~H~29~NO
Kaltia, Seppo; Matikainen, Jorma; Hase, Tapio; Mutikainen, Ilpo; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 585–586; doi:

data_8101356
_publ_section_title
;
Crystal structure of 5-(1-pentyl)-2,3,3a\a,4,5,7a\a-hexahydroindene-
4\a-carboxanilide, C~21~H~29~NO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              585
_journal_page_last               586
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C21 H29 N O'
_chemical_formula_weight         311.45
_chemical_melting_point          342(1)
_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            8
_cell_length_a                   16.775(3)
_cell_length_b                   9.539(2)
_cell_length_c                   23.524(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3764.2(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.099
_refine_ls_R_factor_obs          0.0915
_refine_ls_wR_factor_obs         0.2029
_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               8101356
Crystal structure of S,S'-4,4'-diphenyl ether 2,5-bis(trimethylsilyl) thiophenium bis(triflate), C~32~H~48~OS~2~Si~4~(CF~3~SO~3~)~2~
Horn, E.; Zhang, S.-Z.; Furukawa, N.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 557–559; doi:10.1515/ncrs-2000-0443

data_8101357
_publ_section_title
;
Crystal structure of S,S'-4,4'-diphenyl ether 2,5-bis(trimethylsilyl)
thiophenium bis(triflate), C~32~H~48~OS~2~Si~4~(CF~3~SO~3~)~2~
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              557
_journal_page_last               559
_journal_paper_doi               10.1515/ncrs-2000-0443
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         '(C32 H48 F6 O1 S2 Si4) 2(C1 F3 O3 S1)'
_chemical_formula_sum            'C34 H48 F6 O7 S4 Si4'
_chemical_formula_weight         782.14
_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                90.40(1)
_cell_angle_beta                 104.29(1)
_cell_angle_gamma                112.50(1)
_cell_formula_units_Z            2
_cell_length_a                   15.703(2)
_cell_length_b                   16.650(2)
_cell_length_c                   10.085(2)
_cell_measurement_temperature    296.2
_cell_volume                     2345.5(7)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.107
_refine_ls_R_factor_obs          0.0789
_refine_ls_wR_factor_obs         0.0765
_cod_original_formula_sum        'C34 H48 F6 O7 S4 Si4 '
_cod_database_code               8101357
Crystal structure of (1R,2R,4S,6R,8S)-2',2'-dimethoxy-8-hydroxyspiro [3,5,10-trioxa-tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]-9-one monohydrate, C~15~H~24~O~8~ and of (1R,2R,4R,6R,8S)-2',2'-dimethoxy- 8-hydroxyspiro[3,5,10-trioxa- tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]- 9-one, C~15~H~22~O~7~
Kelling, Alexandra; Schilde, Uwe; Sefkow, Michael; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 515–518; doi:

data_8101358
_publ_section_title
;
Crystal structure of (1R,2R,4S,6R,8S)-2',2'-dimethoxy-8-hydroxyspiro
[3,5,10-trioxa-tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]-9-one 
monohydrate, C~15~H~24~O~8~ and of (1R,2R,4R,6R,8S)-2',2'-dimethoxy-
8-hydroxyspiro[3,5,10-trioxa- tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]-
9-one, C~15~H~22~O~7~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              515
_journal_page_last               518
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C15 H22 O7 (H2 O)'
_chemical_formula_sum            'C15 H24 O8'
_chemical_formula_weight         332.34
_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                 91.102(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5806(18)
_cell_length_b                   7.3726(17)
_cell_length_c                   16.681(3)
_cell_measurement_temperature    298(2)
_cell_volume                     809.1(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.364
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101358
Crystal structure of (1R,2R,4S,6R,8S)-2',2'-dimethoxy-8-hydroxyspiro [3,5,10-trioxa-tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]-9-one monohydrate, C~15~H~24~O~8~ and of (1R,2R,4R,6R,8S)-2',2'-dimethoxy- 8-hydroxyspiro[3,5,10-trioxa- tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]- 9-one, C~15~H~22~O~7~
Kelling, Alexandra; Schilde, Uwe; Sefkow, Michael; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 515–518; doi:

data_8101359
_publ_section_title
;
Crystal structure of (1R,2R,4S,6R,8S)-2',2'-dimethoxy-8-hydroxyspiro
[3,5,10-trioxa-tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]-9-one 
monohydrate, C~15~H~24~O~8~ and of (1R,2R,4R,6R,8S)-2',2'-dimethoxy-
8-hydroxyspiro[3,5,10-trioxa- tricyclo[6.2.1.0^2,6^]undecan-4,1'-cyclohexan]-
9-one, C~15~H~22~O~7~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              515
_journal_page_last               518
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C15 H22 O7'
_chemical_formula_sum            'C15 H22 O7'
_chemical_formula_weight         314.37
_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                 98.571(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2868(8)
_cell_length_b                   8.2168(5)
_cell_length_c                   14.8921(9)
_cell_measurement_temperature    298(2)
_cell_volume                     1486.69(10)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.404
_refine_diff_density_rms         0.033
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101359
Crystal structure of tetrakis(trichloro(3-trifluoromethylbenzonitrile)- μ-oxoniobium(V)), [NbOCl~3~{(m-CF~3~)C~6~H~4~CN}]~4~
Stumpf, Klaus; Blachnik, Roger; Reuter, Hans; Kastner, Guido; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 587–588; doi:

data_8101360
_publ_section_title
;
Crystal structure of tetrakis(trichloro(3-trifluoromethylbenzonitrile)-
\m-oxoniobium(V)), [NbOCl~3~{(m-CF~3~)C~6~H~4~CN}]~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              587
_journal_page_last               588
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C16 H8 Cl6 F6 N2 Nb2 O2'
_chemical_formula_weight         772.76
_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                77.972(8)
_cell_angle_beta                 72.634(8)
_cell_angle_gamma                74.154(11)
_cell_formula_units_Z            2
_cell_length_a                   9.2255(12)
_cell_length_b                   10.7340(18)
_cell_length_c                   15.0751(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1357.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.891
_cod_database_code               8101360
Crystal structure of pentachloro(triphenylphosphinesulfide)niobium (V), NbCl~5~(Ph~3~PS)
Stumpf, Klaus; Blachnik, Roger; Roth, Georg; Kastner, Guido; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 589–590; doi:

data_8101361
_publ_section_title
;
Crystal structure of pentachloro(triphenylphosphinesulfide)niobium
(V), NbCl~5~(Ph~3~PS)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              589
_journal_page_last               590
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         NbCl5[(C6H5)3PS]
_chemical_formula_sum            'C18 H15 Cl5 Nb P S'
_chemical_formula_weight         564.49
_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                88.90
_cell_angle_beta                 70.25
_cell_angle_gamma                72.96
_cell_formula_units_Z            2
_cell_length_a                   9.944(2)
_cell_length_b                   10.179(2)
_cell_length_c                   11.893(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1079.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.738
_cod_database_code               8101361
Crystal structure of (μ-oxo)-tris(μ-isopropoxy)-pentakis (isopropoxy)-tris(phenylphosphonato)-tetrahydrofuran-tetratitanium tetrahydrofuran solvate, [Ti~4~(μ~3~-O)(μ-O^i^Pr)~3~(O ^i^Pr)~5~(PhPO~3~)~3~(THF)] · 1/2 THF
Mehring, Michael; Schürmann, Markus; Mutin, P. Hubert; Viouxé, Andre; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 591–594; doi:

data_8101362
_publ_section_title
;
Crystal structure of (\m-oxo)-tris(\m-isopropoxy)-pentakis
(isopropoxy)-tris(phenylphosphonato)-tetrahydrofuran-tetratitanium 
tetrahydrofuran solvate, [Ti~4~(\m~3~-O)(\m-O^i^Pr)~3~(O
^i^Pr)~5~(PhPO~3~)~3~(THF)] &#x00B7; 1/2 THF
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              591
_journal_page_last               594
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C46 H79 O19 P3 Ti4, 0.5 C4 H8 O'
_chemical_formula_structural
;
 [Ti~4~ ((\m~3~O)(\m-O^i^Pr)~3~(O^i^Pr)~5~(PhPO~3~)~3~THF] 1/2 THF
;
_chemical_formula_sum            'C48 H83 O19.5 P3 Ti4'
_chemical_formula_weight         1256.65
_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                90.355(1)
_cell_angle_beta                 105.389(1)
_cell_angle_gamma                112.868(1)
_cell_formula_units_Z            2
_cell_length_a                   12.483(1)
_cell_length_b                   13.865(1)
_cell_length_c                   20.597(1)
_cell_measurement_temperature    291(1)
_cell_volume                     3142.8(4)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.328
_cod_original_formula_sum        'C48 H83 O19.50 P3 Ti4'
_cod_database_code               8101362
Crystal structure of (1α,5β,8β,8aβ)-1-methyl- 1,2,3,5,8,8a-hexahydro-5,8- epoxychinolin(N-B)boran, C~9~H~10~NO(CH~3~) (BH~3~)
Peters, Karl; Peters, Eva-Maria; Drinkuth, Stefan; Groetsch, Stefan; Christl, Manfred; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 600–600; doi:

data_8101363
_publ_section_title
;
Crystal structure of (1\a,5\b,8\b,8a\b)-1-methyl-
1,2,3,5,8,8a-hexahydro-5,8- epoxychinolin(N-B)boran, C~9~H~10~NO(CH~3~)
(BH~3~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              600
_journal_page_last               600
_journal_volume                  215
_journal_year                    2000
_chemical_formula_analytical     'C10 H16 B N O'
_chemical_formula_structural     'C9 H10 N O (CH3) (BH3)'
_chemical_formula_sum            'C10 H16 B N O'
_chemical_formula_weight         177.05
_chemical_melting_point          369.5(15)
_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                 113.280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7640(10)
_cell_length_b                   17.758(2)
_cell_length_c                   7.8690(10)
_cell_measurement_temperature    293(2)
_cell_volume                     996.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.180
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '368-371' was changed to '369.5(15)'
- 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/c'
_cod_database_code               8101363
Crystal structure of 6,7-dihydro-5,7-methano-5H-cyclopenta[d]pyridazin- 1,4-dicarboxylic acid dimethyl ester, C~12~H~12~N~2~O~4~
Peters, Karl; Peters, Eva-Maria; Cohrs, Carsten; Reuchlein, Horst; Christl, Manfred; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 601–602; doi:

data_8101364
_publ_section_title
;
Crystal structure of 6,7-dihydro-5,7-methano-5H-cyclopenta[d]pyridazin-
1,4-dicarboxylic acid dimethyl ester, C~12~H~12~N~2~O~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              601
_journal_page_last               602
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C12 H12 N2 O4'
_chemical_formula_weight         248.24
_chemical_melting_point          453.0(10)
_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                   21.491(3)
_cell_length_b                   6.8900(8)
_cell_length_c                   7.8399(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1160.9(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.420
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '452-454' was changed to '453.0(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_database_code               8101364
Crystal structure of dipiperazine decafluorodititanate dihydrate, (C~4~H~12~N~2~)~2~[Ti~2~F~10~] · 2H~2~O
Dadachov, S. Mike; Tang, Liqiu; Zou, Xiaodong; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 605–606; doi:

data_8101365
_publ_section_title
;
Crystal structure of dipiperazine decafluorodititanate dihydrate, 
(C~4~H~12~N~2~)~2~[Ti~2~F~10~] &#x00B7; 2H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              605
_journal_page_last               606
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     '(C4 H12 N2)2 [Ti2 F10]^.^2H2 O'
_chemical_formula_sum            'C2 H7 F2.5 N O0.5 Ti0.5'
_chemical_formula_weight         124.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.533(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   8.655(5)
_cell_length_b                   11.269(5)
_cell_length_c                   9.224(5)
_cell_measurement_temperature    293(2)
_cell_volume                     891.9(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    0.927
_refine_ls_R_factor_obs          0.0317
_refine_ls_wR_factor_obs         0.0881
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C2 H7 F2.50 N O0.50 Ti0.50'
_cod_database_code               8101365