LMucko/crystallography-open-database huggingface dataset:
; Chemical Communications  (2005) –; doi:10.1039/b414001j

data_7100970
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414001j
_journal_year                    2005
_chemical_formula_moiety         'C42 H46 O8 S'
_chemical_formula_sum            'C42 H46 O8 S'
_chemical_formula_weight         710.88
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                101.179(12)
_cell_angle_beta                 96.22(1)
_cell_angle_gamma                100.522(12)
_cell_formula_units_Z            1
_cell_length_a                   8.992(6)
_cell_length_b                   10.317(7)
_cell_length_c                   11.138(7)
_cell_measurement_temperature    233.1
_cell_volume                     985.5(11)
_exptl_crystal_density_diffrn    1.198
_cod_database_code               7100970
; Chemical Communications  (2005) –; doi:10.1039/b414001j

data_7100971
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414001j
_journal_year                    2005
_chemical_formula_moiety         'C41 H44 O6'
_chemical_formula_sum            'C41 H44 O6'
_chemical_formula_weight         632.79
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                107.52(8)
_cell_angle_beta                 95.20(7)
_cell_angle_gamma                93.93(7)
_cell_formula_units_Z            2
_cell_length_a                   10.94(2)
_cell_length_b                   13.81(6)
_cell_length_c                   14.37(4)
_cell_measurement_temperature    173.1
_cell_volume                     2052.0(12)
_exptl_crystal_density_diffrn    1.024
_cod_database_code               7100971
A Porphyrin Nanochannel: Formation of Cationic Channels by a Protonated Saddle-distorted Porphyrin and Its Inclusion Behavior
Takahiko Kojima; Ryosuke Harada; Chemical Communications  (2005) –; doi:10.1039/b414483j

data_7100973
_publ_section_title
;
A Porphyrin Nanochannel:  Formation of Cationic
Channels by a Protonated Saddle-distorted Porphyrin and Its Inclusion
Behavior
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414483j
_journal_year                    2005
_chemical_formula_sum            'C102 H68 Cl2 N6 O2'
_chemical_formula_weight         1480.60
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.711(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.510(5)
_cell_length_b                   24.761(6)
_cell_length_c                   19.587(5)
_cell_measurement_temperature    183.1
_cell_volume                     8043.7402
_exptl_crystal_density_diffrn    1.223
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C102 H68 Cl2 N6 O2 '
_cod_database_code               7100973
Ring Expansion of Sulfur Substituted p-Quinamines: Regiospecific Synthesis of 4-Aminotropones
Carreno M. Carmen; Maria Ribagorda; M. Jesus Sanz-Cuesta; Chemical Communications  (2005) –; doi:10.1039/b414666b

data_7100974
_publ_section_title
;
Ring Expansion of Sulfur Substituted p-Quinamines:
Regiospecific Synthesis of 4-Aminotropones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414666b
_journal_year                    2005
_chemical_formula_sum            'C12 H15 N O3'
_chemical_formula_weight         221.25
_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                 100.7030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.88460(10)
_cell_length_b                   12.7624(2)
_cell_length_c                   10.1950(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1135.89(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.294
_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               7100974
1-Butyl-3-methylimidazolium 3,5-dinitro-1,2,4-triazolate: A novel ionic liquid containing a rigid, planar energetic anion
John Holbrey; Alan R. Katritzky; Kostyantyn Kirichenko; W Matthew Reichert; Robin D. Rogers; Shailendra Singh; Marcin Smiglak; Chemical Communications  (2005) –; doi:10.1039/b414683b

data_7100975
_publ_section_title
;
1-Butyl-3-methylimidazolium
3,5-dinitro-1,2,4-triazolate: A novel ionic liquid containing a rigid,
planar energetic anion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414683b
_journal_year                    2005
_chemical_formula_sum            'C10 H20 N6 O4'
_chemical_formula_weight         288.32
_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                   6.9962(17)
_cell_length_b                   12.148(3)
_cell_length_c                   16.572(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1408.5(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.360
_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               7100975
A remarkable side-product from the synthesis of an octaalkyl-phthalocyanine: formation of a tetrabenzotriazaporphyrin
Michael J. Cook; Andrew Cammidge; David L. Hughes; Fabien Nekelson; Muhibur Rahman; Chemical Communications  (2005) –; doi:10.1039/b414820g

data_7100976
_publ_section_title
;
A remarkable side-product from the synthesis of an
octaalkyl-phthalocyanine: formation of a tetrabenzotriazaporphyrin
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414820g
_journal_year                    2005
_chemical_formula_moiety         'C81 H115 N7'
_chemical_formula_structural     'a tetrabenzotriazaporphyrin'
_chemical_formula_sum            'C81 H115 N7'
_chemical_formula_weight         1186.80
_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                80.13(5)
_cell_angle_beta                 91.14(8)
_cell_angle_gamma                84.48(6)
_cell_formula_units_Z            1
_cell_length_a                   9.220(15)
_cell_length_b                   9.633(11)
_cell_length_c                   19.87(4)
_cell_measurement_temperature    140(1)
_cell_volume                     1729(5)
_diffrn_ambient_temperature      140(1)
_exptl_crystal_density_diffrn    1.140
_cod_database_code               7100976
Room Temperature Palladium Catalysed Coupling of Acyl Chlorides with Terminal Alkynes
Dr Russell J Cox; Dougal J Ritson; Thomas A Dane; John Berge; Jonathan P. H. Charmant; Anob Kantacha; Chemical Communications  (2005) –; doi:10.1039/b414826f

data_7100977
_publ_section_title
;
Room Temperature Palladium Catalysed Coupling of Acyl Chlorides with
Terminal Alkynes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414826f
_journal_year                    2005
_chemical_formula_moiety         'C15 H9 N O3'
_chemical_formula_sum            'C15 H9 N O3'
_chemical_formula_weight         251.23
_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                 97.617(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6488(6)
_cell_length_b                   7.1371(6)
_cell_length_c                   10.9816(9)
_cell_measurement_temperature    173(2)
_cell_volume                     594.20(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.404
_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'
_cod_database_code               7100977
A mixed-valence bis(diarylamino)stilbene: crystal structure and comparison of electronic coupling with biphenyl and tolane analogues
Stephen Barlow; Mikhail Yu Antipin; Jean-Luc Bredas; Veaceslav Coropceanu; Simon C. Jones; Victor Khrustalev; Tiffany L. Kinnibrugh; Zerubba Levi; Seth R. Marder; Chad Risko; Neil M. Tucker; Chemical Communications  (2005) –; doi:10.1039/b415018j

data_7100978
_publ_section_title
;
A mixed-valence bis(diarylamino)stilbene: crystal
structure and comparison of electronic coupling with biphenyl and tolane
analogues
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415018j
_journal_year                    2005
_chemical_formula_moiety         'C42 H38 N2 O4'
_chemical_formula_sum            'C42 H38 N2 O4'
_chemical_formula_weight         634.74
_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                 105.886(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.788(3)
_cell_length_b                   12.557(3)
_cell_length_c                   12.734(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1659.1(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.271
_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               7100978
A mixed-valence bis(diarylamino)stilbene: crystal structure and comparison of electronic coupling with biphenyl and tolane analogues
Stephen Barlow; Mikhail Yu Antipin; Jean-Luc Bredas; Veaceslav Coropceanu; Simon C. Jones; Victor Khrustalev; Tiffany L. Kinnibrugh; Zerubba Levi; Seth R. Marder; Chad Risko; Neil M. Tucker; Chemical Communications  (2005) –; doi:10.1039/b415018j

data_7100979
_publ_section_title
;
A mixed-valence bis(diarylamino)stilbene: crystal
structure and comparison of electronic coupling with biphenyl and tolane
analogues
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415018j
_journal_year                    2005
_chemical_formula_moiety         'C42 H38 N2 O4 1+, F6 Sb 1-'
_chemical_formula_sum            'C42 H38 F6 N2 O4 Sb'
_chemical_formula_weight         870.49
_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                 116.442(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5478(10)
_cell_length_b                   35.449(3)
_cell_length_c                   11.1632(11)
_cell_measurement_temperature    120(2)
_cell_volume                     3737.3(6)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.547
_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               7100979
Photo-controllable Tristability of a Dithiolato-Bipyridine-Pt(II) Complex Molecule Containing Two Azobenzene Moieties
Hiroshi Nishihara; Shoko Kume; Masaki Murata; Ryota Sakamoto; Hidekazu Sampei; Manabu Sugimoto; Chemical Communications  (2005) –; doi:10.1039/b415293j

data_7100980
_publ_section_title
;
Photo-controllable Tristability of a
Dithiolato-Bipyridine-Pt(II) Complex Molecule Containing Two Azobenzene
Moieties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415293j
_journal_year                    2005
_chemical_formula_moiety         'C31 H34 N4 Pt S2'
_chemical_formula_sum            'C31 H34 N4 Pt S2'
_chemical_formula_weight         721.85
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                81.96(2)
_cell_angle_beta                 81.53(2)
_cell_angle_gamma                75.33(2)
_cell_formula_units_Z            2
_cell_length_a                   11.230(7)
_cell_length_b                   11.350(7)
_cell_length_c                   11.881(8)
_cell_measurement_temperature    113(5)
_cell_volume                     1440.7(16)
_exptl_crystal_density_diffrn    1.664
_cod_database_code               7100980
; Chemical Communications  (2005) –; doi:10.1039/b415293j

data_7100981
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415293j
_journal_year                    2005
_chemical_formula_moiety         'C29.50 H23 Cl N4 Pt S2'
_chemical_formula_sum            'C29.5 H23 Cl N4 Pt S2'
_chemical_formula_weight         728.20
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 127.801(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.57(2)
_cell_length_b                   7.473(4)
_cell_length_c                   26.61(1)
_cell_measurement_temperature    113(5)
_cell_volume                     5274.9(47)
_exptl_crystal_density_diffrn    1.834
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C29.50 H23 Cl N4 Pt S2'
_cod_database_code               7100981
One-Dimensional Void-Space Arrays Constructed from Coordination Polymer with Bowl-Like Frameworks of Cavitands
Makoto Tadokoro; Masayuki Kozaki; Shin Mizugaki; Keiji Okada; Chemical Communications  (2005) –; doi:10.1039/b415374j

data_7100982
_publ_section_title
;
One-Dimensional Void-Space Arrays Constructed from
Coordination Polymer with Bowl-Like Frameworks of Cavitands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415374j
_journal_year                    2005
_chemical_formula_sum            'C102 H90 F12 Mn N8 O18'
_chemical_formula_weight         1998.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.689(4)
_cell_length_b                   44.935(6)
_cell_length_c                   16.354(4)
_cell_measurement_temperature    203.2
_cell_volume                     9539(4)
_exptl_crystal_density_diffrn    1.392
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C102 H90 F12 N8 Mn O18 '
_cod_database_code               7100982
Molecular N2 complexes of iron stabilised by N-heterocyclic 'pincer' dicarbene ligands
Danopoulos, Andreas A.; Wright, Joseph A.; Motherwell, Willam B.; Chemical Communications  (2005) –; doi:10.1039/b415562a

data_7100983
_publ_section_title
;
Molecular N2 complexes of iron stabilised by
N-heterocyclic 'pincer' dicarbene ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415562a
_journal_year                    2005
_chemical_formula_moiety         'C35 H41 Fe N9, C5 H12'
_chemical_formula_sum            'C40 H53 Fe N9'
_chemical_formula_weight         715.76
_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                73.78(2)
_cell_angle_beta                 79.44(2)
_cell_angle_gamma                76.978(16)
_cell_formula_units_Z            2
_cell_length_a                   8.7070(17)
_cell_length_b                   15.226(3)
_cell_length_c                   15.788(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1941.8(8)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.224
_cod_database_code               7100983
Molecular N2 complexes of iron stabilised by N-heterocyclic 'pincer' dicarbene ligands
Danopoulos, Andreas A.; Wright, Joseph A.; Motherwell, Willam B.; Chemical Communications  (2005) –; doi:10.1039/b415562a

data_7100984
_publ_section_title
;
Molecular N2 complexes of iron stabilised by
N-heterocyclic 'pincer' dicarbene ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415562a
_journal_year                    2005
_chemical_formula_moiety         'C37 H41 Fe N5 O2, 1.5(C6 H6)'
_chemical_formula_sum            'C46 H50 Fe N5 O2'
_chemical_formula_weight         760.76
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.343(3)
_cell_length_b                   16.989(2)
_cell_length_c                   27.436(4)
_cell_measurement_temperature    120(2)
_cell_volume                     8084(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.250
_cod_database_code               7100984
Molecular N2 complexes of iron stabilised by N-heterocyclic 'pincer' dicarbene ligands
Danopoulos, Andreas A.; Wright, Joseph A.; Motherwell, Willam B.; Chemical Communications  (2005) –; doi:10.1039/b415562a

data_7100985
_publ_section_title
;
Molecular N2 complexes of iron stabilised by
N-heterocyclic 'pincer' dicarbene ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415562a
_journal_year                    2005
_chemical_formula_moiety         'C37 H45 Fe N7'
_chemical_formula_sum            'C37 H45 Fe N7'
_chemical_formula_weight         643.65
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.84(5)
_cell_length_b                   8.911(12)
_cell_length_c                   23.56(5)
_cell_measurement_temperature    120(2)
_cell_volume                     6679(20)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.280
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100985
Molecular N2 complexes of iron stabilised by N-heterocyclic 'pincer' dicarbene ligands
Danopoulos, Andreas A.; Wright, Joseph A.; Motherwell, Willam B.; Chemical Communications  (2005) –; doi:10.1039/b415562a

data_7100986
_publ_section_title
;
Molecular N2 complexes of iron stabilised by
N-heterocyclic 'pincer' dicarbene ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415562a
_journal_year                    2005
_chemical_formula_moiety         'C38 H50 Fe N7 P, C4 H10 O'
_chemical_formula_sum            'C42 H60 Fe N7 O P'
_chemical_formula_weight         765.79
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_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                   18.2286(17)
_cell_length_b                   17.4745(18)
_cell_length_c                   13.7220(15)
_cell_measurement_temperature    120(2)
_cell_volume                     4370.9(8)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.164
_cod_database_code               7100986