LMucko/crystallography-open-database huggingface dataset:
The interaction of phosphavinyl Grignard reagents with group 15 halides: synthesis and structural characterization of novel heterocyclic and heterocage compounds
Jones, Cameron; Junk, Peter; Richards, Anne F.; Waugh, M.; New Journal of Chemistry 26 (2002) 1209–1215; doi:10.1039/b204663f

data_7050953
_publ_section_title
;
The interaction of phosphavinyl Grignard reagents with group 15 halides:
synthesis and structural characterization of novel heterocyclic and
heterocage compounds
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1209
_journal_page_last               1215
_journal_paper_doi               10.1039/b204663f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C22 H40 Cl P3'
_chemical_formula_weight         432.90
_space_group_IT_number           60
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.124(2)
_cell_length_b                   23.941(5)
_cell_length_c                   9.791(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2373.1(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.212
_cod_database_code               7050953
Hydrogen-bonded supramolecular structurs in co-crystals of beta- or zeta-diketone enols with 2,6-diaminopyridine or 2,4-diaminopyrimidine.
V. Bertolasi; V. Ferretti; P. Gilli; Gastone Gilli; L. Pretto; New Journal of Chemistry  (2002) –; doi:

data_7050971
_publ_section_title
;
Hydrogen-bonded supramolecular structurs in co-crystals
of beta- or zeta-diketone enols with 2,6-diaminopyridine or
2,4-diaminopyrimidine.
;
_journal_name_full               'New Journal of Chemistry'
_journal_volume                  ?
_journal_year                    2002
_chemical_formula_moiety         '(C7 H5 O2)-, (C5 H8 N3)+, H2O'
_chemical_formula_sum            'C24 H30 N6 O6'
_chemical_formula_weight         498.54
_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                 109.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.376(3)
_cell_length_b                   17.697(2)
_cell_length_c                   14.647(3)
_cell_measurement_temperature    296
_cell_volume                     2539.5(9)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.304
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050971
Double Dehydration of a Diyne Diol Promoted by a Single Co2(CO)6 Unit; Activation of an uncoordinated propargylic centre.
Mays, Martin J.; Golovko, Vladimir B.; Woods, Anthony D.; New Journal of Chemistry  (2002) –; doi:

data_7050987
_publ_section_title
;
Double Dehydration of a Diyne Diol Promoted by a Single
Co2(CO)6 Unit; Activation of an uncoordinated propargylic centre.
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C43 H36 Co2 O4 P2'
_chemical_formula_weight         796.52
_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                104.381(2)
_cell_angle_beta                 90.547(2)
_cell_angle_gamma                106.997(2)
_cell_formula_units_Z            4
_cell_length_a                   12.2764(4)
_cell_length_b                   15.3093(6)
_cell_length_c                   21.7463(8)
_cell_measurement_temperature    180(2)
_cell_volume                     3771.2(2)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.403
_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               7050987
Double Dehydration of a Diyne Diol Promoted by a Single Co2(CO)6 Unit; Activation of an uncoordinated propargylic centre.
Mays, Martin J.; Golovko, Vladimir B.; Woods, Anthony D.; New Journal of Chemistry  (2002) –; doi:

data_7050988
_publ_section_title
;
Double Dehydration of a Diyne Diol Promoted by a Single
Co2(CO)6 Unit; Activation of an uncoordinated propargylic centre.
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C26 H14 Co4 O12'
_chemical_formula_weight         754.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.375(2)
_cell_angle_beta                 92.809(2)
_cell_angle_gamma                97.593(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1190(3)
_cell_length_b                   13.7900(3)
_cell_length_c                   18.7716(5)
_cell_measurement_temperature    180(2)
_cell_volume                     2848.25(12)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.759
_refine_ls_R_factor_obs          0.0442
_refine_ls_wR_factor_obs         0.0943
_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               7050988
Synthesis and structure of a one-dimensional cobalt(II) coordination polymer with 1,3-bis(1,2,4-triazol-1-yl)propane
Qihua Zhao; Haifang Li; Xiaofeng Wang; Zhida Chen; New Journal of Chemistry 26 (2002) 1709–1710; doi:10.1039/b206315h

data_7050989
_publ_section_title
;
Synthesis and structure of a one-dimensional cobalt(II) coordination
polymer with 1,3-bis(1,2,4-triazol-1-yl)propane
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1709
_journal_page_last               1710
_journal_paper_doi               10.1039/b206315h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C8 H10 Co0.5 N7 S'
_chemical_formula_weight         265.76
_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                107.718(4)
_cell_angle_beta                 112.927(2)
_cell_angle_gamma                77.416(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6002(4)
_cell_length_b                   9.6688(3)
_cell_length_c                   7.8745(5)
_cell_measurement_temperature    293(2)
_cell_volume                     570.77(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.546
_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        'C8 H10 Co0.50 N7 S'
_cod_database_code               7050989
A 3-D network based on porphyrin and copper : an interplay between coordination bonding, Pi-Pi interactions and H-bonding
M. Hosseini; Veronique Bulach; Andre de Cian; Marie Hutin; Nathalie Kyritsakas; Bertrand Zimmer; New Journal of Chemistry  (2002) –; doi:

data_7050991
_publ_section_title
;
A 3-D network based on porphyrin and copper : an
interplay between coordination bonding, Pi-Pi interactions and H-bonding
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_moiety         'C74 H58 Cu N14 O6'
_chemical_formula_sum            'C74 H58 Cu N14 O6'
_chemical_formula_weight         1302.92
_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                76.117(5)
_cell_angle_beta                 82.625(5)
_cell_angle_gamma                65.319(5)
_cell_formula_units_Z            1
_cell_length_a                   11.0102(2)
_cell_length_b                   11.3676(2)
_cell_length_c                   13.6847(3)
_cell_measurement_temperature    173
_cell_volume                     1510.07(5)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.43
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050991
; New Journal of Chemistry  (2002) –; doi:

data_7050992
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_moiety         'C73 H51 Cl15 N12 O4'
_chemical_formula_sum            'C73 H51 Cl15 N12 O4'
_chemical_formula_weight         1692.09
_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                104.664(5)
_cell_angle_beta                 111.913(5)
_cell_angle_gamma                104.738(5)
_cell_formula_units_Z            1
_cell_length_a                   12.8117(2)
_cell_length_b                   13.0953(2)
_cell_length_c                   13.5473(3)
_cell_measurement_temperature    173
_cell_volume                     1879.54(6)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.49
_cod_database_code               7050992
; New Journal of Chemistry  (2002) –; doi:

data_7050993
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_moiety         'C72 H66 Cu N12 O11'
_chemical_formula_sum            'C72 H66 Cu N12 O11'
_chemical_formula_weight         1338.94
_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                88.813(5)
_cell_angle_beta                 69.005(5)
_cell_angle_gamma                88.363(4)
_cell_formula_units_Z            1
_cell_length_a                   9.9533(2)
_cell_length_b                   13.2375(4)
_cell_length_c                   13.3971(3)
_cell_measurement_temperature    173
_cell_volume                     1647.20(7)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.35
_cod_database_code               7050993
Development of novel synthetic routes to bis(perfluoroalkyl)-substituted anthracene derivatives
Shigeyuki Yamada; Keita Kinoshita; Shota Iwama; Takashi Yamazaki; Toshio Kubota; Tomoko Yajima; RSC Advances 3 (2013) 6803–6806; doi:10.1039/C3RA40974K

data_7216699
_publ_section_title
;
 Development of novel synthetic routes to bis(perfluoroalkyl)-substituted
 anthracene derivatives
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              6803
_journal_page_last               6806
_journal_paper_doi               10.1039/C3RA40974K
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C34 H20 F6 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 95.06
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8145
_cell_length_b                   8.9218
_cell_length_c                   12.4651
_cell_volume                     1308.783
_cod_data_source_file            c3ra40974k.txt
_cod_data_source_block           User-defined2
_cod_original_cell_volume        1308.78
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7216699
Induced Homohelicity of Diphenimide Bis-propellers
Jacek Gawronski; Marcin Kwit; Urszula Rychlewska; New Journal of Chemistry 26 (2002) 1714–1717; doi:10.1039/b207375g

data_7051000
_publ_section_title
;
Induced Homohelicity of Diphenimide Bis-propellers
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1714
_journal_page_last               1717
_journal_paper_doi               10.1039/b207375g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C22 H17 N O2'
_chemical_formula_sum            'C22 H17 N O2'
_chemical_formula_weight         327.37
_chemical_melting_point          142-3\%
_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                 95.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.764(2)
_cell_length_b                   10.273(2)
_cell_length_c                   17.099(3)
_cell_measurement_temperature    294(2)
_cell_volume                     1707.1(6)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.274
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051000
Induced Homohelicity of Diphenimide Bis-propellers
Jacek Gawronski; Marcin Kwit; Urszula Rychlewska; New Journal of Chemistry 26 (2002) 1714–1717; doi:10.1039/b207375g

data_7051001
_publ_section_title
;
Induced Homohelicity of Diphenimide Bis-propellers
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1714
_journal_page_last               1717
_journal_paper_doi               10.1039/b207375g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C34 H26 N2 O4'
_chemical_formula_sum            'C34 H26 N2 O4'
_chemical_formula_weight         526.57
_chemical_melting_point          264-6\%
_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                 98.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.907(2)
_cell_length_b                   12.579(3)
_cell_length_c                   21.288(4)
_cell_measurement_temperature    295(2)
_cell_volume                     2621.0(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.334
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7051001
Induced Homohelicity of Diphenimide Bis-propellers
Jacek Gawronski; Marcin Kwit; Urszula Rychlewska; New Journal of Chemistry 26 (2002) 1714–1717; doi:10.1039/b207375g

data_7051002
_publ_section_title
;
Induced Homohelicity of Diphenimide Bis-propellers
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1714
_journal_page_last               1717
_journal_paper_doi               10.1039/b207375g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C34 H20 N2 O4'
_chemical_formula_sum            'C34 H20 N2 O4'
_chemical_formula_weight         520.52
_chemical_melting_point          289-92\%
_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                 97.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.855(2)
_cell_length_b                   12.280(2)
_cell_length_c                   20.602(4)
_cell_measurement_temperature    295(2)
_cell_volume                     2469.2(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.400
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051002
Induced Homohelicity of Diphenimide Bis-propellers
Jacek Gawronski; Marcin Kwit; Urszula Rychlewska; New Journal of Chemistry 26 (2002) 1714–1717; doi:10.1039/b207375g

data_7051003
_publ_section_title
;
Induced Homohelicity of Diphenimide Bis-propellers
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1714
_journal_page_last               1717
_journal_paper_doi               10.1039/b207375g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C29 H18 N2 O4'
_chemical_formula_sum            'C29 H18 N2 O4'
_chemical_formula_weight         458.45
_chemical_melting_point          340-3\%
_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                 106.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.325(3)
_cell_length_b                   8.587(2)
_cell_length_c                   14.868(3)
_cell_measurement_temperature    295(2)
_cell_volume                     2122.4(8)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.435
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051003
"Synthesis, structure and magnetic behaviour of a two-dimensional cyano-bridged complex [(Cu(ept))_3Fe(CN)_6](ClO_4)_2·5H_2O (ept = N-(2-aminoethy
; New Journal of Chemistry 25 (2001) 655–658; doi:10.1039/b006741p

data_7051034
_publ_section_title
;
"Synthesis, structure and magnetic behaviour of a two-dimensional
cyano-bridged complex [(Cu(ept))_3Fe(CN)_6](ClO_4)_2&#x00B7;5H_2O (ept = 
N-(2-aminoethy
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              655
_journal_page_last               658
_journal_paper_doi               10.1039/b006741p
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C21 H55 Cl2 Cu3 Fe N15 O13'
_chemical_formula_weight         1043.17
_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                78.667(7)
_cell_angle_beta                 86.219(6)
_cell_angle_gamma                60.753(9)
_cell_formula_units_Z            2
_cell_length_a                   12.8812(11)
_cell_length_b                   13.0279(12)
_cell_length_c                   14.2552(9)
_cell_measurement_temperature    150(2)
_cell_volume                     2045.3(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.694
_cod_database_code               7051034
Medium-sized cyclophanes, 55: Synthesis and conformational studies of [2.1.1]orthocyclophanes
Takehiko Yamato; Naozumi Sakaue; Kan Tanaka; Hirohisa Tsuzuki; New Journal of Chemistry  (2001) –; doi:

data_7051048
_publ_section_title
;
Medium-sized cyclophanes, 55: Synthesis and conformational studies
of [2.1.1]orthocyclophanes
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2001
_chemical_formula_sum            'C22 H20'
_chemical_formula_weight         284.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                93.601(5)
_cell_angle_beta                 111.643(5)
_cell_angle_gamma                85.992(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2590(5)
_cell_length_b                   14.7368(7)
_cell_length_c                   5.1617(4)
_cell_measurement_temperature    298
_cell_volume                     772.88(8)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.222
_refine_ls_wR_factor_obs         0.081
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_database_code               7051048
; New Journal of Chemistry 25 (2001) 408–415; doi:10.1039/b008262g

data_7051051
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              408
_journal_page_last               415
_journal_paper_doi               10.1039/b008262g
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C6 H8 N2 O3'
_chemical_formula_weight         156.14
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.642(3)
_cell_length_b                   29.006(6)
_cell_length_c                   6.5560(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2974.5(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.395
_cod_database_code               7051051
; New Journal of Chemistry 25 (2001) 408–415; doi:10.1039/b008262g

data_7051052
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              408
_journal_page_last               415
_journal_paper_doi               10.1039/b008262g
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C12 H15 N5 O5'
_chemical_formula_weight         309.29
_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                104.73(2)
_cell_angle_beta                 116.10(2)
_cell_angle_gamma                73.34(2)
_cell_formula_units_Z            2
_cell_length_a                   8.181(2)
_cell_length_b                   12.891(2)
_cell_length_c                   7.758(2)
_cell_measurement_temperature    293(2)
_cell_volume                     696.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.476
_cod_database_code               7051052