LMucko/crystallography-open-database huggingface dataset:
Crystal structure of dysprosium hydroxide carbonate, DyOHCO~3~
Doert, Thomas; Rademacher, Otto; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 11–12; doi:

data_8101434
_publ_section_title
;
Crystal structure of dysprosium hydroxide carbonate, DyOHCO~3~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              11
_journal_page_last               12
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'Dy O H C O3'
_chemical_formula_sum            'C H Dy O4'
_chemical_formula_weight         238.51
_chemical_name_common            'Dysprosium hydroxide carbonate'
_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                   4.835(1)
_cell_length_b                   6.984(1)
_cell_length_c                   8.449(1)
_cell_measurement_temperature    293(2)
_cell_volume                     285.28(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.55
_refine_ls_R_factor_obs          0.0375
_refine_ls_wR_factor_obs         0.0951
_cod_database_code               8101434
Crystal structure of N,N'-dimethyl-N''-(1-methylpropyl)naphthalene- 1:4,5-tricarboxylic-4,5-imide-1,8-hydrazame, C~19~H~19~N~3~O~3~ and of N,N'-dimethyl-N''-(1-hexylheptyl)naphthalene-1:4,5-tricarboxylic- 4,5-imide-1,8-hydrazame, C~28~H~37~N~3~O~3~, two naphthalene hydrazamimides
Langhals, Heinz; Ismael, Rami; Polborn, Kurt; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 35–37; doi:

data_8101435
_publ_section_title
;
Crystal structure of N,N'-dimethyl-N''-(1-methylpropyl)naphthalene-
1:4,5-tricarboxylic-4,5-imide-1,8-hydrazame, C~19~H~19~N~3~O~3~ and 
of N,N'-dimethyl-N''-(1-hexylheptyl)naphthalene-1:4,5-tricarboxylic-
4,5-imide-1,8-hydrazame, C~28~H~37~N~3~O~3~, two naphthalene hydrazamimides
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              35
_journal_page_last               37
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C28 H37 N3 O3'
_chemical_formula_weight         463.61
_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                81.14(2)
_cell_angle_beta                 81.794(15)
_cell_angle_gamma                61.09(2)
_cell_formula_units_Z            2
_cell_length_a                   8.830(2)
_cell_length_b                   9.253(2)
_cell_length_c                   18.225(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1283.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.199
_refine_ls_R_factor_obs          0.1014
_refine_ls_wR_factor_obs         0.3935
_cod_database_code               8101435
Crystal structure of N,N '-dimethyl-N ''-(1-methylpropyl)naphthalene-1 : 4,5-tricarboxylic-4,5-imide-1,8-hydrazame, C19H19N3O3 and of N,N '-dimethyl-N ''-(1-hexylheptyl)naphthalene-1 : 4,5-tricarboxylic-4,5-imide-1,8-hydrazame, C28H37N3O3, two naphthalene hydrazamimides
Langhals, Heinz; Ismael, Rami; Polborn, Kurt; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 35–37; doi:

data_8101436
_publ_section_title
;
Crystal structure of N,N '-dimethyl-N ''-(1-methylpropyl)naphthalene-1 : 
4,5-tricarboxylic-4,5-imide-1,8-hydrazame, C19H19N3O3 and of N,N 
'-dimethyl-N ''-(1-hexylheptyl)naphthalene-1 : 
4,5-tricarboxylic-4,5-imide-1,8-hydrazame, C28H37N3O3, two naphthalene 
hydrazamimides
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              35
_journal_page_last               37
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C19 H19 N3 O3'
_chemical_formula_weight         337.37
_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                90.87(2)
_cell_angle_beta                 96.28(3)
_cell_angle_gamma                108.41(2)
_cell_formula_units_Z            2
_cell_length_a                   7.215(2)
_cell_length_b                   8.5552(11)
_cell_length_c                   13.694(4)
_cell_measurement_temperature    293(2)
_cell_volume                     796.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.408
_refine_ls_R_factor_obs          0.0798
_refine_ls_wR_factor_obs         0.2036
_cod_database_code               8101436
Crystal structure of (N-ethylthiourea-S)(2,2-dimethyl-N-salicylideneglycinato- O,N,O')copper(II), C~14~H~19~CuN~3~O~3~S
Warda, Salam A.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 74–76; doi:

data_8101437
_publ_section_title
;
Crystal structure of (N-ethylthiourea-S)(2,2-dimethyl-N-salicylideneglycinato-
O,N,O')copper(II), C~14~H~19~CuN~3~O~3~S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              74
_journal_page_last               76
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C14 H19 Cu N3 O3 S'
_chemical_formula_weight         372.92
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.817(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.1828(10)
_cell_length_b                   40.6683(10)
_cell_length_c                   13.2016(10)
_cell_measurement_temperature    190(2)
_cell_volume                     5143.3(7)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.445
_refine_ls_R_factor_obs          0.0321
_refine_ls_wR_factor_obs         0.0494
_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      'I a'
_cod_database_code               8101437
Crystal structure of 5R-(2'S-isopropyl-5'R-methylcyclohex-1'R-yloxy)- 3,7-dimethyl-5,7-dihydro-3H-purine-2,6,8-trione, C~17~H~26~N~4~O~4~
Poje, Nevenka; Poje, Mirko; Vicković, Ivan; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 109–110; doi:

data_8101438
_publ_section_title
;
Crystal structure of 5R-(2'S-isopropyl-5'R-methylcyclohex-1'R-yloxy)-
3,7-dimethyl-5,7-dihydro-3H-purine-2,6,8-trione, C~17~H~26~N~4~O~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              109
_journal_page_last               110
_journal_volume                  214
_journal_year                    1999
_chemical_formula_analytical     'C17 H26 N4 O4'
_chemical_formula_sum            'C17 H26 N4 O4'
_chemical_formula_weight         350.42
_chemical_melting_point          468
_chemical_name_common
;
(5R)-menthoxy-3,7-dimethyl-isouric acid
  * isouric acid is:  5,7-dihydro-3H-purine-2,6,8-trione
  * menthoxy is:  (2'S-isopropyl-5'R-methylcyclohex-(1'R)-yloxy)-
  * alternative is:  (5R)-1-p-Menth-3-yloxy-
  (cf. Modri\'c & Poje, Acta Cryst. C46 (1990) 1336-1338.)
;
_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                 99.35(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.142(3)
_cell_length_b                   6.611(2)
_cell_length_c                   16.987(4)
_cell_measurement_temperature    293(2)
_cell_volume                     902.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      1.30
_refine_ls_R_factor_obs          0.0433
_refine_ls_wR_factor_obs         0.0864
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '468 K' was changed to '468' - 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               8101438
Crystal structure of betaine potassium iodide dihydrate, (C~5~H~11~NO~2~) ~2~KI · 2H~2~O
Andrade, L. C. R.; Costa, M. M. R.; Paixão, J. A.; Agostinho Moreira, J.; Almeida, A.; Chaves, M. R.; Klöpperpieper, A.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 83–84; doi:

data_8101439
_publ_section_title
;
Crystal structure of betaine potassium iodide dihydrate, (C~5~H~11~NO~2~)
~2~KI &#x00B7; 2H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              83
_journal_page_last               84
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C5 N1 O2 H11, K 1+, I 1-, H2 O'
_chemical_formula_structural     '(C5 H11 N O2)2 K I . H2 O'
_chemical_formula_sum            'C10 H26 I K N2 O6'
_chemical_formula_weight         218.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.23(4)
_cell_angle_beta                 82.16(4)
_cell_angle_gamma                73.22(2)
_cell_formula_units_Z            2
_cell_length_a                   5.653(2)
_cell_length_b                   5.894(2)
_cell_length_c                   14.016(10)
_cell_measurement_temperature    293(2)
_cell_volume                     440.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.644
_refine_ls_R_factor_obs          0.0205
_refine_ls_wR_factor_obs         0.0497
_cod_database_code               8101439
Crystal structure of 1,3,5-triazine-2,4,6-tricarbonitrile, C~6~N~6~
Kroke, Edwin; Schwarz, Marcus; Riedel, Ralf; Svoboda, Ingrid; Fuess, Hartmut; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 111–112; doi:

data_8101440
_publ_section_title
;
Crystal structure of 1,3,5-triazine-2,4,6-tricarbonitrile, C~6~N~6~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              111
_journal_page_last               112
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12
_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                 90.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.460(4)
_cell_length_b                   9.040(5)
_cell_length_c                   9.741(2)
_cell_measurement_temperature    300(2)
_cell_volume                     744.9(6)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.392
_refine_ls_R_factor_obs          0.0434
_refine_ls_wR_factor_obs         0.0968
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101440
Crystal structure of pentachloro(3,3'-thiodipropionitrile)tantalum(V), TaCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN] and of pentachloro(3,3'-thiodipropionitrile) niobium(V), NbCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN]
Ahmed, Ibrahim Abdelhalim; Blachnik, Roger; Reuter, Hans; Stumpf, Klaus; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 117–118; doi:

data_8101441
_publ_section_title
;
Crystal structure of pentachloro(3,3'-thiodipropionitrile)tantalum(V), 
TaCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN] and of pentachloro(3,3'-thiodipropionitrile)
niobium(V), NbCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              117
_journal_page_last               118
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     TaCl5*NC-(CH2)2-S-(CH2)2-CN
_chemical_formula_sum            'C6 H8 Cl5 N2 S Ta'
_chemical_formula_weight         498.40
_chemical_name_common            3,3'-thiodipropionitril-pentachlorotantalum(V)
_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                 100.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.051(3)
_cell_length_b                   9.430(2)
_cell_length_c                   18.293(5)
_cell_measurement_temperature    223(2)
_cell_volume                     1366.4(7)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    2.423
_refine_ls_R_factor_obs          0.0310
_refine_ls_wR_factor_obs         0.0734
_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               8101441
Crystal structure of pentachloro(3,3'-thiodipropionitrile)tantalum(V), TaCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN] and of pentachloro(3,3'-thiodipropionitrile) niobium(V), NbCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN]
Ahmed, Ibrahim Abdelhalim; Blachnik, Roger; Reuter, Hans; Stumpf, Klaus; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 117–118; doi:

data_8101442
_publ_section_title
;
Crystal structure of pentachloro(3,3'-thiodipropionitrile)tantalum(V), 
TaCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN] and of pentachloro(3,3'-thiodipropionitrile)
niobium(V), NbCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              117
_journal_page_last               118
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     NbCl5(NC-(CH2)2-S-(CH2)2-CN
_chemical_formula_sum            'C6 H8 Cl5 N2 Nb S'
_chemical_formula_weight         410.36
_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                 100.186(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0691(10)
_cell_length_b                   9.4689(9)
_cell_length_c                   18.440(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1386.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.966
_refine_ls_R_factor_obs          0.0202
_refine_ls_wR_factor_obs         0.0567
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101442
Crystal structure of (3,10-C-meso-3,5,7,7,10,12,14,14-octamethyl-1, 4,8,11-tetraazacyclotetradeca-4,11-diene)copper dihydrate, [Cu(Me~8~ [14]diene)(ClO~4~)~2~] · 2H~2~O
Hazari, S. K. S.; Roy, T. G.; Dey, B. K.; Chakrabarti, S.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 51–52; doi:

data_8101443
_publ_section_title
;
Crystal structure of (3,10-C-meso-3,5,7,7,10,12,14,14-octamethyl-1,
4,8,11-tetraazacyclotetradeca-4,11-diene)copper dihydrate, [Cu(Me~8~
[14]diene)(ClO~4~)~2~] &#x00B7; 2H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              51
_journal_page_last               52
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C18 H40 Cl2 Cu N4 O10'
_chemical_formula_weight         606.99
_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                96.03(6)
_cell_angle_beta                 99.83(5)
_cell_angle_gamma                115.73(4)
_cell_formula_units_Z            1
_cell_length_a                   9.016(5)
_cell_length_b                   10.264(7)
_cell_length_c                   8.337(6)
_cell_measurement_temperature    293
_cell_volume                     670.7(9)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.503
_refine_ls_R_factor_obs          0.0437
_refine_ls_wR_factor_obs         0.0525
_cod_original_formula_sum        'C18 H40 Cl2 Cu N4 O10 '
_cod_database_code               8101443
Crystal structure of the clathrate Cs~8~In~8~Ge~38~
Menke, H.; Carrillo-Cabrera, W.; Peters, K.; Peters, E.-M.; von Schnering, H. G.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 14–14; doi:

data_8101444
_publ_section_title
;
Crystal structure of the clathrate Cs~8~In~8~Ge~38~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              14
_journal_page_last               14
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'Cs8 [Ge38 In8]'
_chemical_formula_sum            'Cs8 Ge38 In8'
_chemical_formula_weight         4740.26
_chemical_name_common            Clathrate
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   11.079(2)
_cell_length_b                   11.079(2)
_cell_length_c                   11.079(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1359.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.788
_refine_ls_R_factor_obs          0.0478
_refine_ls_wR_factor_obs         0.1020
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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               8101444
Crystal structure of pentachloro(propionitrile)tantalum(V), TaCl~5~ (NC-CH~2~-CH~3~) and of pentachloro(propionitrile)niobium(V), NbCl~5~ (NC-CH~2~-CH~3~)
Ahmed, Ibrahim Abdelhalim; Blachnik, Roger; Reuter, Hans; Stumpf, Klaus; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 119–120; doi:

data_8101445
_publ_section_title
;
Crystal structure of pentachloro(propionitrile)tantalum(V), TaCl~5~
(NC-CH~2~-CH~3~) and of pentachloro(propionitrile)niobium(V), NbCl~5~
(NC-CH~2~-CH~3~)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              119
_journal_page_last               120
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'TaCl5 + NC-CH2-CH3'
_chemical_formula_sum            'C3 H5 Cl5 N Ta'
_chemical_formula_weight         413.28
_chemical_name_common            propionitrile-tantalumpentachloride
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6171(13)
_cell_length_b                   10.128(2)
_cell_length_c                   7.962(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1098.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.500
_refine_ls_R_factor_obs          0.0387
_refine_ls_wR_factor_obs         0.1038
_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               8101445
Crystal structure of pentachloro(propionitrile)tantalum(V), TaCl~5~ (NC-CH~2~-CH~3~) and of pentachloro(propionitrile)niobium(V), NbCl~5~ (NC-CH~2~-CH~3~)
Ahmed, Ibrahim Abdelhalim; Blachnik, Roger; Reuter, Hans; Stumpf, Klaus; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 119–120; doi:

data_8101446
_publ_section_title
;
Crystal structure of pentachloro(propionitrile)tantalum(V), TaCl~5~
(NC-CH~2~-CH~3~) and of pentachloro(propionitrile)niobium(V), NbCl~5~
(NC-CH~2~-CH~3~)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              119
_journal_page_last               120
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'NbCl5 + NC-CH2-CH3'
_chemical_formula_sum            'C3 H5 Cl5 N Nb'
_chemical_formula_weight         325.24
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6274(13)
_cell_length_b                   10.1107(14)
_cell_length_c                   7.9265(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1092.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.978
_refine_ls_R_factor_obs          0.0488
_refine_ls_wR_factor_obs         0.1283
_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               8101446