LMucko/crystallography-open-database huggingface dataset:
Crystal structure of tetrakis(2-thiophenecarboxylato-O,O')-di (triphenylphosphino-O)dicopper(II) dichloromethane solvate, [Cu(C~5~H~3~O~2~S)~2~(C~18~H~15~O~2~S)]~2~ · 1.1CH~2~Cl~2~
Horn, E.; Kurosawa, K.; Tamura, H.; Nakahodo, T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 77–79; doi:10.1524/ncrs.2001.216.14.77

data_8100841
_publ_section_title
;
 Crystal structure of tetrakis(2-thiophenecarboxylato-O,O')-di
 (triphenylphosphino-O)dicopper(II) dichloromethane solvate, 
 [Cu(C~5~H~3~O~2~S)~2~(C~18~H~15~O~2~S)]~2~ &#x00B7; 1.1CH~2~Cl~2~
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              77
_journal_page_last               79
_journal_paper_doi               10.1524/ncrs.2001.216.14.77
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         '[Cu(C5H3O2S1)2(C18H15O2S1)]2'
_chemical_formula_structural
;
[Cu (C5 H3 O2 S1)2(C18 H15 O2 S1)]2 . (C H2 Cl2)1.1'
;
_chemical_formula_sum            'C28.55 H22.11 Cl1.11 Cu O5 P S2'
_chemical_formula_weight         643.19
_chemical_name_common
;
Tetrakis(2-thiophenecarboxylato-O,O')-di-(triphenylphosphino-O)-di-copper(II)
dichloromethane- solvate'
;
_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                 104.415(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.271(1)
_cell_length_b                   17.354(2)
_cell_length_c                   13.778(1)
_cell_measurement_temperature    296.2
_cell_volume                     3073.4(5)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.390
_refine_ls_R_factor_obs          0.0685
_refine_ls_wR_factor_obs         0.0767
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100841
Crystal structure of 1,19(1,3,2),10,28(1,2)-tetrabenzena3,6,9,11,14, 17,21,24,27,29,32,35-dodecaoxa-37,38-dithiobicyclo [17.17.2]hexatriacontaphane, C~44~H~54~O~12~S~2~
Nabeshima, T.; Nishida, D.; Horn, E.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 80–82; doi:

data_8100842
_publ_section_title
;Crystal structure of
 1,19(1,3,2),10,28(1,2)-tetrabenzena3,6,9,11,14,
17,21,24,27,29,32,35-dodecaoxa-37,38-dithiobicyclo
 [17.17.2]hexatriacontaphane, C~44~H~54~O~12~S~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              80
_journal_page_last               82
_journal_volume                  216
_journal_year                    2001
_chemical_formula_analytical     'C44 H54 O12 S2 '
_chemical_formula_moiety         'C44 H54 O12 S2 '
_chemical_formula_sum            'C44 H54 O12 S2'
_chemical_formula_weight         839.02
_chemical_melting_point          372(3)
_chemical_name_common
;1,19(1,2,3)10,28(1,2)-tetrabenzena-3,6,9,11,14,17,21,24,27,29,32,35-dodecaoxa-
37,38-dithiabicyclo[17.17.2]hexatriacontaphan
;
_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
_cell_angle_beta                 94.387(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.975(2)
_cell_length_b                   10.908(2)
_cell_length_c                   26.307(2)
_cell_measurement_temperature    296.2
_cell_volume                     4284(1)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.301
_refine_ls_R_factor_obs          0.0537
_refine_ls_wR_factor_obs         0.0503
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '369-375.5 K' was changed to '372(3)'
- 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/a'
_cod_original_formula_sum        'C44 H54 O12 S2 '
_cod_database_code               8100842
Crystal structure of aquo-(N,N,N',N'-1,1,4,4-tetramethylethenediamine)- tricarbonyl-manganese(I) tetrafluoroborate, [(H~2~O)(CO)~3~(C~6~H~16~N~2~) Mn](BF~4~)
Horn, E.; Horiuchi, A.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 73–76; doi:

data_8100843
_publ_section_title
;
Crystal structure of aquo-(N,N,N',N'-1,1,4,4-tetramethylethenediamine)-
tricarbonyl-manganese(I) tetrafluoroborate, [(H~2~O)(CO)~3~(C~6~H~16~N~2~)
Mn](BF~4~)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              73
_journal_page_last               76
_journal_volume                  216
_journal_year                    2001
_chemical_formula_analytical     'C9 H18 B F4 N2 Mn O4 '
_chemical_formula_moiety         '[(H2 0)(C O)3(C6 H16 N2)Mn](B F4)'
_chemical_formula_structural     '[(H2 0)(C O)3(C6 H16 N2)Mn](B F4)'
_chemical_formula_sum            'C9 H18 B F4 Mn N2 O4'
_chemical_formula_weight         350.00
_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                90.01(2)
_cell_angle_beta                 112.80(1)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   13.950(2)
_cell_length_b                   16.005(4)
_cell_length_c                   7.678(1)
_cell_measurement_temperature    296.2
_cell_volume                     1580.2(5)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.471
_refine_ls_R_factor_obs          0.0485
_refine_ls_wR_factor_obs         0.0460
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C9 H18 B F4 N2 Mn O4 '
_cod_database_code               8100843
The crystal structure of 1,2-bis(diphenylphosphino)ethane at 173 K, [Ph~2~PCH~2~CH~2~PPh~2~]
Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 69–70; doi:

data_8100844
_publ_section_title
;
The crystal structure of 1,2-bis(diphenylphosphino)ethane at 173 K, 
[Ph~2~PCH~2~CH~2~PPh~2~]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_page_last               70
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C26 H24 P2 '
_chemical_formula_structural     '[Ph2 P C H2 C H2 P Ph2]'
_chemical_formula_sum            'C26 H24 P2'
_chemical_formula_weight         398.42
_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                 110.96(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.077(4)
_cell_length_b                   5.476(2)
_cell_length_c                   16.137(2)
_cell_measurement_temperature    173
_cell_volume                     1079.0(5)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.226
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H24 P2 '
_cod_database_code               8100844
Crystal structure of bis(4-nitrobenzoate)tetraaquamanganese(II) dihydrate, [Mn(p-NO~2~C~6~H~4~COO)~2~(H~2~O)~4~] · 2H~2~O, and of bis(4-nitrobenzoate)tetraaquanickel(II) dihydrate, [Ni(p-NO~2~C~6~H~4~COO)~2~(H~2~O)~4~] · 2H~2~O
Kristiansson, Olof; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 86–88; doi:

data_8100845
_publ_section_title
;
Crystal structure of bis(4-nitrobenzoate)tetraaquamanganese(II) dihydrate, 
[Mn(p-NO~2~C~6~H~4~COO)~2~(H~2~O)~4~] &#x00B7; 2H~2~O, and of 
bis(4-nitrobenzoate)tetraaquanickel(II) dihydrate, 
[Ni(p-NO~2~C~6~H~4~COO)~2~(H~2~O)~4~] &#x00B7; 2H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              86
_journal_page_last               88
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C14 H20 Mn N2 O14'
_chemical_formula_sum            'C14 H20 Mn N2 O14'
_chemical_formula_weight         495.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.7070(10)
_cell_angle_beta                 91.985(2)
_cell_angle_gamma                119.1000(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3302(6)
_cell_length_b                   7.3884(6)
_cell_length_c                   10.6470(9)
_cell_measurement_temperature    295(2)
_cell_volume                     502.18(7)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.638
_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_sg_symbol_H-M      P-1
_cod_database_code               8100845
Crystal structure of bis(4-nitrobenzoate)tetraaquamanganese(II) dihydrate, [Mn(p-NO~2~C~6~H~4~COO)~2~(H~2~O)~4~] · 2H~2~O, and of bis(4-nitrobenzoate) tetraaquanickel(II) dihydrate, [Ni(p-NO~2~C~6~H~4~COO)~2~(H~2~O)~4~] · 2H~2~O
Kristiansson, Olof; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 86–88; doi:

data_8100846
_publ_section_title
;
Crystal structure of bis(4-nitrobenzoate)tetraaquamanganese(II) dihydrate, 
[Mn(p-NO~2~C~6~H~4~COO)~2~(H~2~O)~4~] &#x00B7; 2H~2~O, and of bis(4-nitrobenzoate)
tetraaquanickel(II) dihydrate, [Ni(p-NO~2~C~6~H~4~COO)~2~(H~2~O)~4~] 
&#x00B7; 2H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              86
_journal_page_last               88
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C14 H20 N2 Ni O14'
_chemical_formula_weight         499.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.114(2)
_cell_angle_beta                 92.357(2)
_cell_angle_gamma                119.1400(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2279(7)
_cell_length_b                   7.3401(7)
_cell_length_c                   10.5996(10)
_cell_measurement_temperature    295(2)
_cell_volume                     490.25(8)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.690
_cod_database_code               8100846
Crystal structure of (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-trihydroxy- 4,5-O-isopropylidene-3,3a,4,5,6,6a-hexahydro-1H-cyclopent[c]-isoxazole, C~16~H~21~NO~4~
Henkel, Sonja; Kleban, Martin; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 89–90; doi:

data_8100847
_publ_section_title
;
Crystal structure of (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-trihydroxy-
4,5-O-isopropylidene-3,3a,4,5,6,6a-hexahydro-1H-cyclopent[c]-isoxazole, 
C~16~H~21~NO~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              89
_journal_page_last               90
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C16 H21 N O4'
_chemical_formula_weight         291.3
_chemical_melting_point          391
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9320(10)
_cell_length_b                   10.3120(10)
_cell_length_c                   18.524(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1515.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.277
_refine_ls_R_factor_obs          0.0482
_refine_ls_wR_factor_obs         0.1281
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '391 K' was changed to '391' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C16 H21 N1 O4'
_cod_database_code               8100847
Crystal structure of (3aR,4R,5S,6S,6aR)-4,5,6-triacetoxy-1-benzyl- 3,3a,4,5,6,6a-hexahydro-1H-cyclopent[c]-isoxazole, C~19~H~23~NO~7~
Frey, Wolfgang; Hilgers, Petra; Kleban, Martin; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 91–92; doi:

data_8100848
_publ_section_title
;
Crystal structure of (3aR,4R,5S,6S,6aR)-4,5,6-triacetoxy-1-benzyl-
3,3a,4,5,6,6a-hexahydro-1H-cyclopent[c]-isoxazole, C~19~H~23~NO~7~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              91
_journal_page_last               92
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C19 H23 N O7'
_chemical_formula_weight         377.4
_chemical_melting_point          382.0(10)
_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                   9.854(3)
_cell_length_b                   13.353(3)
_cell_length_c                   14.949(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1967.0(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.274
_refine_ls_R_factor_obs          0.0585
_refine_ls_wR_factor_obs         0.1193
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '381-383 K' was changed to
'382.0(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_formula_sum        'C19 H23 N1 O7'
_cod_database_code               8100848
Crystal structure of (3aS,4R,5S,6R,6aS)-4,5,6-triacetoxy-1-phenyl- 3,3a,4,5,6,6a-hexahydro-1H-cyclo-pent[c]-isoxazole, C~18~H~21~NO~7~
Frey, Wolfgang; Hilgers, Petra; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 93–94; doi:

data_8100849
_publ_section_title
;
Crystal structure of (3aS,4R,5S,6R,6aS)-4,5,6-triacetoxy-1-phenyl-
3,3a,4,5,6,6a-hexahydro-1H-cyclo-pent[c]-isoxazole, C~18~H~21~NO~7~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              93
_journal_page_last               94
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C18 H21 N O7'
_chemical_formula_weight         363.4
_chemical_melting_point          392
_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                 90.552(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5652(11)
_cell_length_b                   7.5975(11)
_cell_length_c                   12.4961(14)
_cell_measurement_temperature    293(2)
_cell_volume                     908.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.329
_refine_ls_R_factor_obs          0.0376
_refine_ls_wR_factor_obs         0.0853
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' 392 K ' was changed to '392' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100849
Crystal structure of (3aS,4R,5S,6R,6aS)-4,5,6-trihydroxy-1-phenyl- 3,3a,4,5,6,6a-hexahydro-1H-cycopent[c]-isoxazole, C~12~H~15~N~1~O~4~
Frey, Wolfgang; Hilgers, Petra; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 95–96; doi:

data_8100850
_publ_section_title
;
Crystal structure of (3aS,4R,5S,6R,6aS)-4,5,6-trihydroxy-1-phenyl-
3,3a,4,5,6,6a-hexahydro-1H-cycopent[c]-isoxazole, C~12~H~15~N~1~O~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              95
_journal_page_last               96
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C12 H15 N O4'
_chemical_formula_weight         237.3
_chemical_melting_point          438
_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                   5.7551(7)
_cell_length_b                   5.7518(8)
_cell_length_c                   34.459(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1140.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.382
_refine_ls_R_factor_obs          0.0391
_refine_ls_wR_factor_obs         0.1041
_cod_original_formula_sum        'C12 H15 N1 O4'
_cod_database_code               8100850
Crystal structure of tetrakis-(μ~2~-3-(triphenylphosphonio) propionato-O,O')- dinitrato-dicopper(II) dinitrate, (C~84~H~76~Cu~2~N~2~O~14~P~4~)(NO~3~)~2~
Zhang, M.; Li, S.-L.; Horn, E.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 83–85; doi:

data_8100851
_publ_section_title
;
Crystal structure of tetrakis-(\m~2~-3-(triphenylphosphonio) propionato-O,O')-
dinitrato-dicopper(II) dinitrate, (C~84~H~76~Cu~2~N~2~O~14~P~4~)(NO~3~)~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              83
_journal_page_last               85
_journal_volume                  216
_journal_year                    2001
_chemical_formula_analytical     'C84 H76 Cu2 N4 O20 P4'
_chemical_formula_moiety         '(C84 H76 Cu2 N2 O14 P4)(N O3)2'
_chemical_formula_structural     '(C84 H76 Cu2 N2 O14 P4)(N O3)2'
_chemical_formula_sum            'C84 H76 Cu2 N4 O20 P4'
_chemical_formula_weight         986.71
_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                97.26(2)
_cell_angle_beta                 107.38(2)
_cell_angle_gamma                102.22(2)
_cell_formula_units_Z            1
_cell_length_a                   12.652(3)
_cell_length_b                   18.983(4)
_cell_length_c                   9.102(3)
_cell_measurement_temperature    296.2
_cell_volume                     1996.4(10)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.641
_refine_ls_R_factor_obs          0.0520
_refine_ls_wR_factor_obs         0.0610
_cod_database_code               8100851
Crystal structure of (R,R)-N,N'-bis(trifluoromethane-sulfonyl)-2,2, 5,5-tetramethyl-3,4-hexanediamine, C~12~H~22~F~6~N~2~O~4~S~2~
Zheng, Chong; Yao, Qingwei; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 99–100; doi:

data_8100852
_publ_section_title
;
Crystal structure of (R,R)-N,N'-bis(trifluoromethane-sulfonyl)-2,2,
5,5-tetramethyl-3,4-hexanediamine, C~12~H~22~F~6~N~2~O~4~S~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              99
_journal_page_last               100
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C12 H22 F6 N2 O4 S2'
_chemical_formula_weight         436.44
_space_group_IT_number           91
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.30780(10)
_cell_length_b                   12.30780(10)
_cell_length_c                   13.5109(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2046.66(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.416
_cod_database_code               8100852
Crystal structure of 2α-(1,2-dibromoisopropyl)-5α-nitro- 5β-methyl-1,3-dioxane, C~8~H~13~NO~4~Br~2~
Crisma, M.; Possenti, M.; Lazzari, D.; Soverini, M.; De Lucchi, O.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 103–104; doi:

data_8100854
_publ_section_title
;
Crystal structure of 2\a-(1,2-dibromoisopropyl)-5\a-nitro-
5\b-methyl-1,3-dioxane, C~8~H~13~NO~4~Br~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              103
_journal_page_last               104
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(C8 H13 N O4 Br2)'
_chemical_formula_sum            'C8 H13 Br2 N O4'
_chemical_formula_weight         347.01
_chemical_melting_point          387
_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                 90.00(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.279(2)
_cell_length_b                   9.308(3)
_cell_length_c                   10.219(3)
_cell_measurement_temperature    293(2)
_cell_volume                     597.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.930
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '387 K' was changed to '387' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100854