LMucko/crystallography-open-database huggingface dataset:
Supramolecular assemblies from uranyl ion complexes of hexahomotrioxacalix[3]arenes and protonated [2.2.2]cryptand
Thuery, Pierre; Masci, B.; Nierlich, M.; New Journal of Chemistry  (2002) –; doi:

data_7050844
_publ_section_title
;
Supramolecular assemblies from uranyl ion complexes of
hexahomotrioxacalix[3]arenes and protonated [2.2.2]cryptand
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C102 H104 N2 O22 U2'
_chemical_formula_weight         2185.93
_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                 112.456(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3546(11)
_cell_length_b                   13.8369(9)
_cell_length_c                   28.0625(14)
_cell_measurement_temperature    100(2)
_cell_volume                     9098.6(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.596
_refine_diff_density_rms         0.148
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050844
Ruthenium(II) Alkynyl-Hydride and Ruthenium(II) bis-(σ-Pyridylacetylide) as ligands and linkers for Metal-Metal Bonded Complexes
Kuhn, Fritz E.; de Biani, F.F.; Herdtweck, Eberhardt; Santos, Ana M.; Zuo, J.-L.; New Journal of Chemistry  (2002) –; doi:

data_7050847
_publ_section_title
;
Ruthenium(II) Alkynyl-Hydride and Ruthenium(II) bis-(\s-Pyridylacetylide)
as ligands and linkers for Metal-Metal Bonded Complexes
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_moiety
'[(C126 H116 N2 O8 P8 Rh2 Ru2)H1.82 / Cl0.18], 3.764(C H Cl3)'
_chemical_formula_sum            'C129.76 H121.59 Cl11.47 N2 O8 P8 Rh2 Ru2'
_chemical_formula_weight         2899.50
_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                105.3292(3)
_cell_angle_beta                 109.3507(3)
_cell_angle_gamma                99.4126(5)
_cell_formula_units_Z            1
_cell_length_a                   12.6709(1)
_cell_length_b                   16.4638(1)
_cell_length_c                   17.1025(1)
_cell_measurement_temperature    123(1)
_cell_volume                     3120.36(4)
_diffrn_ambient_temperature      123(1)
_exptl_crystal_density_diffrn    1.543
_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_database_code               7050847
Synthesis of novel heteropentacenes containing nitrogen, sulfur and oxygen or selenium
Krystian, Pluta; Malgorzata, Nowak; Kinga, Suwinska; New Journal of Chemistry 26 (2002) 1216–1220; doi:10.1039/b202107m

data_7050865
_publ_section_title
;
Synthesis of novel heteropentacenes containing
nitrogen, sulfur and oxygen or selenium
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1216
_journal_page_last               1220
_journal_paper_doi               10.1039/b202107m
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C18 H10 N2 S Se'
_chemical_formula_sum            'C18 H10 N2 S Se'
_chemical_formula_weight         365.30
_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                   14.3960(1)
_cell_length_b                   16.1410(4)
_cell_length_c                   6.1360(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1425.8(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.702
_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               7050865
; New Journal of Chemistry  (2002) –; doi:

data_7050866
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C26 H15 N3 S'
_chemical_formula_weight         401.47
_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                   9.8440(3)
_cell_length_b                   15.5250(3)
_cell_length_c                   13.2510(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2025.1(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.317
_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               7050866
Platinum(IV)-mediated Coupling of Dione Monoximes and Nitriles: a Novel Reactivity Pattern of the Classic Oxime-based Chelating Ligands
Pombeiro, Armando; Bokach, Nadezhda A.; Galanski, Markus; Garnovskii, Dmitrii A.; Haukka, Matti; Keppler, Bernhard K.; Kukushkin, Vadim Yu.; Makarycheva-Mikhailova, Anastassiya V.; New Journal of Chemistry  (2002) –; doi:

data_7050877
_publ_section_title
;
Platinum(IV)-mediated Coupling of Dione Monoximes and Nitriles: a
Novel Reactivity Pattern of the Classic Oxime-based Chelating Ligands
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C12 H20 Cl4 N4 O4 Pt'
_chemical_formula_weight         621.21
_chemical_name_common            trans_[PtCl4{NH=C(Me)ON=C(Me)C(Me)(O)}2]
_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                 101.215(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1415(2)
_cell_length_b                   15.0031(4)
_cell_length_c                   11.3715(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1027.78(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    2.007
_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               7050877
Platinum(IV)-mediated Coupling of Dione Monoximes and Nitriles: a Novel Reactivity Pattern of the Classic Oxime-based Chelating Ligands
Pombeiro, Armando; Bokach, Nadezhda A.; Galanski, Markus; Garnovskii, Dmitrii A.; Haukka, Matti; Keppler, Bernhard K.; Kukushkin, Vadim Yu.; Makarycheva-Mikhailova, Anastassiya V.; New Journal of Chemistry  (2002) –; doi:

data_7050878
_publ_section_title
;
Platinum(IV)-mediated Coupling of Dione Monoximes and Nitriles: a
Novel Reactivity Pattern of the Classic Oxime-based Chelating Ligands
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C24 H28 Cl4 N4 O4 Pt'
_chemical_formula_weight         773.39
_chemical_name_common            ' trans-(PtCl4{NH=C(Et)ON=C(Me)C(Ph)(=O)}2]'
_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                88.8886(12)
_cell_angle_beta                 74.9911(12)
_cell_angle_gamma                73.4238(12)
_cell_formula_units_Z            1
_cell_length_a                   7.8552(2)
_cell_length_b                   8.5681(2)
_cell_length_c                   11.6142(3)
_cell_measurement_temperature    120(2)
_cell_volume                     722.39(3)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.778
_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_database_code               7050878
Platinum(IV)-mediated Coupling of Dione Monoximes and Nitriles: a Novel Reactivity Pattern of the Classic Oxime-based Chelating Ligands
Pombeiro, Armando; Bokach, Nadezhda A.; Galanski, Markus; Garnovskii, Dmitrii A.; Haukka, Matti; Keppler, Bernhard K.; Kukushkin, Vadim Yu.; Makarycheva-Mikhailova, Anastassiya V.; New Journal of Chemistry  (2002) –; doi:

data_7050879
_publ_section_title
;
Platinum(IV)-mediated Coupling of Dione Monoximes and Nitriles: a
Novel Reactivity Pattern of the Classic Oxime-based Chelating Ligands
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C24 H26 Cl4 F2 N4 O4 Pt'
_chemical_formula_weight         809.38
_chemical_name_common            trans-(PtCl4{NH=C(Et)ON=C(Me)C(C6H4F-p)(=O)}2]
_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                71.07(3)
_cell_angle_beta                 86.40(3)
_cell_angle_gamma                86.11(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4829(15)
_cell_length_b                   12.489(3)
_cell_length_c                   16.111(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1419.6(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.893
_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_database_code               7050879
Synthesis of a Tropylidene substituted N-Heterocyclic Carbene (tropNHC): Rearrangement and Formation of its Gold Complex
Hansjorg Grutzmacher; Carsten Bohler; Nicola Donati; Daniel Stein; New Journal of Chemistry 26 (2002) 1291–1295; doi:10.1039/b203670c

data_7050893
_publ_section_title
;
Synthesis of a Tropylidene substituted N-Heterocyclic
Carbene (tropNHC): Rearrangement and Formation of its Gold Complex
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1291
_journal_page_last               1295
_journal_paper_doi               10.1039/b203670c
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C53 H41 Au Cl5 N2 P'
_chemical_formula_weight         1111.06
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2352(13)
_cell_length_b                   14.2352(13)
_cell_length_c                   48.498(6)
_cell_measurement_temperature    293(2)
_cell_volume                     9827.6(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.502
_refine_ls_R_factor_obs          0.0958
_refine_ls_wR_factor_obs         0.2078
_cod_database_code               7050893
Synthesis of a Tropylidene substituted N-Heterocyclic Carbene (tropNHC): Rearrangement and Formation of its Gold Complex
Hansjorg Grutzmacher; Carsten Bohler; Nicola Donati; Daniel Stein; New Journal of Chemistry 26 (2002) 1291–1295; doi:10.1039/b203670c

data_7050894
_publ_section_title
;
Synthesis of a Tropylidene substituted N-Heterocyclic
Carbene (tropNHC): Rearrangement and Formation of its Gold Complex
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1291
_journal_page_last               1295
_journal_paper_doi               10.1039/b203670c
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C33 H24 N2'
_chemical_formula_weight         448.54
_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                90.00
_cell_angle_beta                 97.483(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7725(14)
_cell_length_b                   16.385(2)
_cell_length_c                   14.939(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2371.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.256
_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               7050894
Interesting proton behaviour in molecular structures. Variable temperature neutron diffraction and ab initio study of acetylsalicylic acid: characterising librational motions and comparing protons in different hydrogen bonding potentials
Chick Wilson; New Journal of Chemistry 26 (2002) 1733–1739; doi:10.1039/b203775k

data_7050897
_publ_section_title
;
Interesting proton behaviour in molecular
structures.  Variable temperature neutron diffraction and ab initio
study of acetylsalicylic acid: characterising librational motions and
comparing protons in different hydrogen bonding potentials
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1733
_journal_page_last               1739
_journal_paper_doi               10.1039/b203775k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C9 H8 O4'
_chemical_formula_weight         180.16
_chemical_name_common            Aspirin
_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                 95.89(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.233(3)
_cell_length_b                   6.5440(10)
_cell_length_c                   11.231(3)
_cell_measurement_temperature    100(1)
_cell_volume                     821.2(3)
_diffrn_ambient_temperature      100(1)
_exptl_crystal_density_diffrn    1.456
_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/c'
_cod_database_code               7050897
Interesting proton behaviour in molecular structures. Variable temperature neutron diffraction and ab initio study of acetylsalicylic acid: characterising librational motions and comparing protons in different hydrogen bonding potentials
Chick Wilson; New Journal of Chemistry 26 (2002) 1733–1739; doi:10.1039/b203775k

data_7050898
_publ_section_title
;
Interesting proton behaviour in molecular
structures.  Variable temperature neutron diffraction and ab initio
study of acetylsalicylic acid: characterising librational motions and
comparing protons in different hydrogen bonding potentials
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1733
_journal_page_last               1739
_journal_paper_doi               10.1039/b203775k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C9 H8 O4'
_chemical_formula_weight         180.16
_chemical_name_common            Aspirin
_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                 95.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.273(3)
_cell_length_b                   6.5550(10)
_cell_length_c                   11.271(3)
_cell_measurement_temperature    140(1)
_cell_volume                     828.6(3)
_diffrn_ambient_temperature      140(1)
_exptl_crystal_density_diffrn    1.443
_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/c'
_cod_database_code               7050898
Interesting proton behaviour in molecular structures. Variable temperature neutron diffraction and ab initio study of acetylsalicylic acid: characterising librational motions and comparing protons in different hydrogen bonding potentials
Chick Wilson; New Journal of Chemistry 26 (2002) 1733–1739; doi:10.1039/b203775k

data_7050899
_publ_section_title
;
Interesting proton behaviour in molecular
structures.  Variable temperature neutron diffraction and ab initio
study of acetylsalicylic acid: characterising librational motions and
comparing protons in different hydrogen bonding potentials
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1733
_journal_page_last               1739
_journal_paper_doi               10.1039/b203775k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C9 H8 O4'
_chemical_formula_weight         180.16
_chemical_name_common            Aspirin
_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                 95.88(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.305(3)
_cell_length_b                   6.5630(10)
_cell_length_c                   11.305(3)
_cell_measurement_temperature    180(1)
_cell_volume                     834.4(3)
_diffrn_ambient_temperature      180(1)
_exptl_crystal_density_diffrn    1.433
_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/c'
_cod_database_code               7050899
Interesting proton behaviour in molecular structures. Variable temperature neutron diffraction and ab initio study of acetylsalicylic acid: characterising librational motions and comparing protons in different hydrogen bonding potentials
Chick Wilson; New Journal of Chemistry 26 (2002) 1733–1739; doi:10.1039/b203775k

data_7050900
_publ_section_title
;
Interesting proton behaviour in molecular
structures.  Variable temperature neutron diffraction and ab initio
study of acetylsalicylic acid: characterising librational motions and
comparing protons in different hydrogen bonding potentials
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1733
_journal_page_last               1739
_journal_paper_doi               10.1039/b203775k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C9 H8 O4'
_chemical_formula_weight         180.16
_chemical_name_common            Aspirin
_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                 96.07(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.186(3)
_cell_length_b                   6.5400(10)
_cell_length_c                   11.217(3)
_cell_measurement_temperature    20(1)
_cell_volume                     816.0(3)
_diffrn_ambient_temperature      20(1)
_exptl_crystal_density_diffrn    1.465
_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/c'
_cod_database_code               7050900