LMucko/crystallography-open-database huggingface dataset:
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_7050901
_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                 95.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.340(3)
_cell_length_b                   6.5740(10)
_cell_length_c                   11.318(3)
_cell_measurement_temperature    220(1)
_cell_volume                     839.3(3)
_diffrn_ambient_temperature      220(1)
_exptl_crystal_density_diffrn    1.424
_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               7050901
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_7050902
_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                 95.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.416(5)
_cell_length_b                   6.598(2)
_cell_length_c                   11.483(5)
_cell_measurement_temperature    300(1)
_cell_volume                     860.8(6)
_diffrn_ambient_temperature      300(1)
_exptl_crystal_density_diffrn    1.389
_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               7050902
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_7050903
_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                 95.95(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.204(3)
_cell_length_b                   6.5440(10)
_cell_length_c                   11.223(3)
_cell_measurement_temperature    60(1)
_cell_volume                     818.4(3)
_diffrn_ambient_temperature      60(1)
_exptl_crystal_density_diffrn    1.461
_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               7050903
Structural and synthetic studies of magnesium and zinc tolylformamidinate complexes
Junk, Peter Courtney; Cole, Marcus L.; Evans, David J.; Louis, Lance M.; New Journal of Chemistry 26 (2002) 1015–1024; doi:10.1039/b204304a

data_7050925
_publ_section_title
;
Structural and synthetic studies of
magnesium and zinc tolylformamidinate complexes
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1015
_journal_page_last               1024
_journal_paper_doi               10.1039/b204304a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C38 H46 Mg N4 O2'
_chemical_formula_weight         615.10
_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                 94.339(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5039(6)
_cell_length_b                   16.3981(11)
_cell_length_c                   23.0294(16)
_cell_measurement_temperature    296(2)
_cell_volume                     3578.8(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.142
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050925
Structural and synthetic studies of magnesium and zinc tolylformamidinate complexes
Junk, Peter Courtney; Cole, Marcus L.; Evans, David J.; Louis, Lance M.; New Journal of Chemistry 26 (2002) 1015–1024; doi:10.1039/b204304a

data_7050926
_publ_section_title
;
Structural and synthetic studies of
magnesium and zinc tolylformamidinate complexes
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1015
_journal_page_last               1024
_journal_paper_doi               10.1039/b204304a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C38 H46 Mg N4 O2'
_chemical_formula_weight         615.10
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7728(19)
_cell_length_b                   13.7728(19)
_cell_length_c                   17.993(4)
_cell_measurement_temperature    123(2)
_cell_volume                     3413.1(10)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.197
_cod_database_code               7050926
Structural and synthetic studies of magnesium and zinc tolylformamidinate complexes
Junk, Peter Courtney; Cole, Marcus L.; Evans, David J.; Louis, Lance M.; New Journal of Chemistry 26 (2002) 1015–1024; doi:10.1039/b204304a

data_7050927
_publ_section_title
;
Structural and synthetic studies of
magnesium and zinc tolylformamidinate complexes
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1015
_journal_page_last               1024
_journal_paper_doi               10.1039/b204304a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C38 H50 Mg N4 O4'
_chemical_formula_weight         651.13
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.125(9)
_cell_length_b                   22.47(2)
_cell_length_c                   8.326(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1894(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.142
_cod_database_code               7050927
Structural and synthetic studies of magnesium and zinc tolylformamidinate complexes
Junk, Peter Courtney; Cole, Marcus L.; Evans, David J.; Louis, Lance M.; New Journal of Chemistry 26 (2002) 1015–1024; doi:10.1039/b204304a

data_7050928
_publ_section_title
;
Structural and synthetic studies of
magnesium and zinc tolylformamidinate complexes
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1015
_journal_page_last               1024
_journal_paper_doi               10.1039/b204304a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C36 H46 Mg N6'
_chemical_formula_weight         587.10
_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                 111.055(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.519(7)
_cell_length_b                   14.559(8)
_cell_length_c                   18.815(10)
_cell_measurement_temperature    296(2)
_cell_volume                     3456(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.128
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050928
Structural and synthetic studies of magnesium and zinc tolylformamidinate complexes
Junk, Peter Courtney; Cole, Marcus L.; Evans, David J.; Louis, Lance M.; New Journal of Chemistry 26 (2002) 1015–1024; doi:10.1039/b204304a

data_7050929
_publ_section_title
;
Structural and synthetic studies of
magnesium and zinc tolylformamidinate complexes
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1015
_journal_page_last               1024
_journal_paper_doi               10.1039/b204304a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C90 H90 N12 O Zn4'
_chemical_formula_sum            'C90 H90 N12 O Zn4'
_chemical_formula_weight         1617.22
_chemical_name_common            '[(eta4-O)Zn(FTolP)6]'
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.594(3)
_cell_length_b                   28.594(3)
_cell_length_c                   28.594(3)
_cell_measurement_temperature    296(2)
_cell_volume                     23380(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    0.919
_cod_depositor_comments
;

2018-09-03
Adding missing formula_sum
                 miguel
;
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               7050929
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_7050946
_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 H38 As Cl P2'
_chemical_formula_weight         474.83
_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                   10.1511(11)
_cell_length_b                   24.438(3)
_cell_length_c                   9.8440(11)
_cell_measurement_temperature    223(2)
_cell_volume                     2442.1(5)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.291
_cod_database_code               7050946
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_7050947
_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            'C27 H40 O5 P2 W'
_chemical_formula_weight         690.38
_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                 103.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.441(2)
_cell_length_b                   18.702(4)
_cell_length_c                   15.226(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2885.0(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.589
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050947
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_7050948
_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 Cl2 P4'
_chemical_formula_weight         499.32
_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                 93.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4270(19)
_cell_length_b                   16.555(3)
_cell_length_c                   16.512(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2572.6(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.289
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050948
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_7050949
_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            'C11 H20 Cl4 P2'
_chemical_formula_weight         356.01
_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                 95.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1380(16)
_cell_length_b                   12.136(2)
_cell_length_c                   16.208(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1593.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.484
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050949
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_7050950
_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 Cl4 P2 Sb2'
_chemical_formula_weight         751.78
_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                 114.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.367(2)
_cell_length_b                   27.930(6)
_cell_length_c                   10.889(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2864.2(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.743
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050950
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_7050951
_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            'C23 H30 P2'
_chemical_formula_weight         368.41
_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                87.871(5)
_cell_angle_beta                 69.191(6)
_cell_angle_gamma                69.303(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7667(8)
_cell_length_b                   9.8576(6)
_cell_length_c                   12.5778(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1053.47(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.161
_cod_database_code               7050951
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_7050952
_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            'C28 H51 P3'
_chemical_formula_weight         480.60
_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                72.31(3)
_cell_angle_beta                 89.79(3)
_cell_angle_gamma                66.25(3)
_cell_formula_units_Z            2
_cell_length_a                   10.012(4)
_cell_length_b                   10.877(4)
_cell_length_c                   15.047(7)
_cell_measurement_temperature    150(2)
_cell_volume                     1415.7(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.127
_cod_database_code               7050952