LMucko/crystallography-open-database huggingface dataset:
Complexation of planar, organic, five-membered cations with crown ethers
Kiviniemi, Sari; Nissinen, Maija; Lämsä, Markku T.; Jalonen, Jorma; Rissanen, Kari; Pursiainen, Jouni; New Journal of Chemistry 24 (2000) 47–52; doi:10.1039/a907608e

data_7051235
_publ_section_title
;
 Complexation of planar, organic, five-membered cations with crown ethers
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              47
_journal_page_last               52
_journal_paper_doi               10.1039/a907608e
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C20 H24 O6, (C2 H4 N3)+ (Cl O4)-'
_chemical_formula_sum            'C22 H28 Cl N3 O10'
_chemical_formula_weight         529.92
_chemical_melting_point          226.5(15)
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.008(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7939(9)
_cell_length_b                   14.3421(9)
_cell_length_c                   11.9338(5)
_cell_measurement_temperature    173.0(2)
_cell_volume                     2366.6(2)
_diffrn_ambient_temperature      173.0(2)
_exptl_crystal_density_diffrn    1.487
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '225-228' was changed to '226.5(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      'C c'
_cod_database_code               7051235
Complexation of planar, organic, five-membered cations with crown ethers
Kiviniemi, Sari; Nissinen, Maija; Lämsä, Markku T.; Jalonen, Jorma; Rissanen, Kari; Pursiainen, Jouni; New Journal of Chemistry 24 (2000) 47–52; doi:10.1039/a907608e

data_7051236
_publ_section_title
;
 Complexation of planar, organic, five-membered cations with crown ethers
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              47
_journal_page_last               52
_journal_paper_doi               10.1039/a907608e
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C20 H24 O6, (C3 H4 N S)+ (Cl O4)-'
_chemical_formula_sum            'C23 H28 Cl N O10 S'
_chemical_formula_weight         545.97
_chemical_melting_point          214.5(15)
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.535(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.840(1)
_cell_length_b                   14.251(1)
_cell_length_c                   12.3267(6)
_cell_measurement_temperature    173.0(2)
_cell_volume                     2417.0(2)
_diffrn_ambient_temperature      173.0(2)
_exptl_crystal_density_diffrn    1.500
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '213-216' was changed to '214.5(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      'C c'
_cod_database_code               7051236
Complexation of planar, organic, five-membered cations with crown ethers
Kiviniemi, Sari; Nissinen, Maija; Lämsä, Markku T.; Jalonen, Jorma; Rissanen, Kari; Pursiainen, Jouni; New Journal of Chemistry 24 (2000) 47–52; doi:10.1039/a907608e

data_7051237
_publ_section_title
;
 Complexation of planar, organic, five-membered cations with crown ethers
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              47
_journal_page_last               52
_journal_paper_doi               10.1039/a907608e
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C16 H24 O6 (C3 H5 N2)+ (Cl O4)-'
_chemical_formula_sum            'C19 H29 Cl N2 O10'
_chemical_formula_weight         480.89
_chemical_melting_point          125.0(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.016(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7990(2)
_cell_length_b                   37.641(1)
_cell_length_c                   12.3724(3)
_cell_measurement_temperature    173.0(2)
_cell_volume                     4557.17(19)
_diffrn_ambient_temperature      173.0(2)
_exptl_crystal_density_diffrn    1.402
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '124-126' was changed to '125.0(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/n'
_cod_database_code               7051237
Complexation of planar, organic, five-membered cations with crown ethers
Kiviniemi, Sari; Nissinen, Maija; Lämsä, Markku T.; Jalonen, Jorma; Rissanen, Kari; Pursiainen, Jouni; New Journal of Chemistry 24 (2000) 47–52; doi:10.1039/a907608e

data_7051238
_publ_section_title
;
 Complexation of planar, organic, five-membered cations with crown ethers
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              47
_journal_page_last               52
_journal_paper_doi               10.1039/a907608e
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C12 H24 O6 2(C3  H5 N2)+ 2(Cl O4)-'
_chemical_formula_sum            'C18 H34 Cl2 N4 O14'
_chemical_formula_weight         601.39
_chemical_melting_point          158(4)
_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                 93.859(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8297(3)
_cell_length_b                   10.8577(3)
_cell_length_c                   16.0071(5)
_cell_measurement_temperature    173.0(2)
_cell_volume                     2744.97(13)
_diffrn_ambient_temperature      173.0(2)
_exptl_crystal_density_diffrn    1.455
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '155-162' was changed to '158(4)' -
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               7051238
Complexation of planar, organic, five-membered cations with crown ethers
Kiviniemi, Sari; Nissinen, Maija; Lämsä, Markku T.; Jalonen, Jorma; Rissanen, Kari; Pursiainen, Jouni; New Journal of Chemistry 24 (2000) 47–52; doi:10.1039/a907608e

data_7051239
_publ_section_title
;
 Complexation of planar, organic, five-membered cations with crown ethers
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              47
_journal_page_last               52
_journal_paper_doi               10.1039/a907608e
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C22 H28 O7 (C3 H5 N2)+ (Cl O4)-'
_chemical_formula_sum            'C25 H33 Cl N2 O11'
_chemical_formula_weight         572.98
_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                   8.392(1)
_cell_length_b                   12.611(2)
_cell_length_c                   25.993(5)
_cell_measurement_temperature    173.0(2)
_cell_volume                     2750.9(8)
_diffrn_ambient_temperature      173.0(2)
_exptl_crystal_density_diffrn    1.384
_cod_database_code               7051239
; New Journal of Chemistry 24 (2000) 463–470; doi:10.1039/b001843k

data_7051296
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              463
_journal_page_last               470
_journal_paper_doi               10.1039/b001843k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C5 H6 N2'
_chemical_formula_sum            'C5 H6 N2'
_chemical_formula_weight         94.12
_chemical_name_common            Methylpyrazine
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.7248(19)
_cell_length_b                   13.7248(19)
_cell_length_c                   10.859(2)
_cell_measurement_temperature    123(2)
_cell_volume                     2045.4(6)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.223
_cod_database_code               7051296
; New Journal of Chemistry 24 (2000) 463–470; doi:10.1039/b001843k

data_7051297
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              463
_journal_page_last               470
_journal_paper_doi               10.1039/b001843k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C6 H8 N2'
_chemical_formula_sum            'C6 H8 N2'
_chemical_formula_weight         108.14
_chemical_name_common            2,3-Dimethylpyrazine
_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                 108.613(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8108(14)
_cell_length_b                   6.5509(14)
_cell_length_c                   12.164(3)
_cell_measurement_temperature    183(2)
_cell_volume                     589.9(2)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.218
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051297
; New Journal of Chemistry 24 (2000) 463–470; doi:10.1039/b001843k

data_7051298
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              463
_journal_page_last               470
_journal_paper_doi               10.1039/b001843k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C6 H8 N2'
_chemical_formula_sum            'C6 H8 N2'
_chemical_formula_weight         108.14
_chemical_name_common            2,5-Dimethylpyrazine
_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                 104.549(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7021(10)
_cell_length_b                   5.048(2)
_cell_length_c                   10.6640(16)
_cell_measurement_temperature    183(2)
_cell_volume                     297.12(14)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.209
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051298
; New Journal of Chemistry 24 (2000) 463–470; doi:10.1039/b001843k

data_7051299
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              463
_journal_page_last               470
_journal_paper_doi               10.1039/b001843k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C6 H8 N2'
_chemical_formula_sum            'C6 H8 N2'
_chemical_formula_weight         108.14
_chemical_name_common            2,6-Dimethylpyrazine
_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                 90.5250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.55680(10)
_cell_length_b                   10.85520(10)
_cell_length_c                   7.44510(10)
_cell_measurement_temperature    183(2)
_cell_volume                     610.700(13)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.176
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051299
; New Journal of Chemistry 24 (2000) 463–470; doi:10.1039/b001843k

data_7051300
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              463
_journal_page_last               470
_journal_paper_doi               10.1039/b001843k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C7 H10 N2'
_chemical_formula_sum            'C7 H10 N2'
_chemical_formula_weight         122.17
_chemical_name_common            Trimethylpyrazine
_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                 95.546(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.1439(17)
_cell_length_b                   10.243(2)
_cell_length_c                   15.212(3)
_cell_measurement_temperature    183(2)
_cell_volume                     1418.1(4)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.144
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051300
Dupont Karl; New Journal of Chemistry 24 (2000) 547–553; doi:10.1039/b002061n

data_7051301
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              547
_journal_page_last               553
_journal_paper_doi               10.1039/b002061n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C32 H34 Fe2 N4 O8'
_chemical_formula_sum            'C32 H34 Fe2 N4 O8'
_chemical_formula_weight         714.34
_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                 90.239(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6960(1)
_cell_length_b                   7.7810(4)
_cell_length_c                   25.554(1)
_cell_measurement_temperature    294
_cell_volume                     1530.2(2)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.55
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051301
; New Journal of Chemistry 24 (2000) 547–553; doi:10.1039/b002061n

data_7051302
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              547
_journal_page_last               553
_journal_paper_doi               10.1039/b002061n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C24 H36 Fe N4 O6'
_chemical_formula_sum            'C24 H36 Fe N4 O6'
_chemical_formula_weight         532.42
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3450(4)
_cell_length_b                   13.8160(3)
_cell_length_c                   10.5130(3)
_cell_measurement_temperature    294
_cell_volume                     2519.3(2)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.40
_cod_database_code               7051302
; New Journal of Chemistry 24 (2000) 547–553; doi:10.1039/b002061n

data_7051303
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              547
_journal_page_last               553
_journal_paper_doi               10.1039/b002061n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C22 H30 Fe N4 O7'
_chemical_formula_weight         518.34
_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                102.12(8)
_cell_angle_beta                 104.00(10)
_cell_angle_gamma                103.66(8)
_cell_formula_units_Z            1
_cell_length_a                   5.799(8)
_cell_length_b                   9.962(7)
_cell_length_c                   11.54(2)
_cell_measurement_temperature    293(2)
_cell_volume                     602.8(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.428
_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        'C22 H30 Fe1 N4 O7'
_cod_database_code               7051303
; New Journal of Chemistry 24 (2000) 547–553; doi:10.1039/b002061n

data_7051304
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              547
_journal_page_last               553
_journal_paper_doi               10.1039/b002061n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C34 H38 Fe2 N4 O8'
_chemical_formula_weight         742.38
_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                 107.96(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.91(1)
_cell_length_b                   10.623(5)
_cell_length_c                   13.516(9)
_cell_measurement_temperature    173(2)
_cell_volume                     1626.7(19)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.516
_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               7051304
; New Journal of Chemistry 24 (2000) 547–553; doi:10.1039/b002061n

data_7051305
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              547
_journal_page_last               553
_journal_paper_doi               10.1039/b002061n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C22 H36 Fe N4 O10'
_chemical_formula_sum            'C22 H36 Fe N4 O10'
_chemical_formula_weight         572.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.374(1)
_cell_angle_beta                 94.184(1)
_cell_angle_gamma                90.998(1)
_cell_formula_units_Z            1
_cell_length_a                   5.7680(6)
_cell_length_b                   10.553(1)
_cell_length_c                   11.536(1)
_cell_measurement_temperature    173
_cell_volume                     660.0(2)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.44
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051305
; New Journal of Chemistry 24 (2000) 787–798; doi:10.1039/b004641h

data_7051329
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              787
_journal_page_last               798
_journal_paper_doi               10.1039/b004641h
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C4 H14 Br N3'
_chemical_formula_weight         184.09
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6698(4)
_cell_length_b                   8.6698(4)
_cell_length_c                   5.2977(3)
_cell_measurement_temperature    100(2)
_cell_volume                     398.20(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.535
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               7051329