LMucko/crystallography-open-database huggingface dataset:
Practical Synthesis and Diels-Alder Chemistry of [4]Dendralene
Michael S. Sherburn; Alan D. Payne; Anthony C. Willis; Journal of the American Chemical Society  (2005) –; doi:

data_4100388
_publ_section_title
;
Practical Synthesis and Diels-Alder Chemistry of [4]Dendralene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         ' C23 H25 N3 O6 '
_chemical_formula_sum            'C23 H25 N3 O6'
_chemical_formula_weight         439.47
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.7995(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6231(2)
_cell_length_b                   19.1305(4)
_cell_length_c                   12.2601(2)
_cell_measurement_temperature    200
_cell_volume                     2123.59(7)
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    1.374
_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      'C c'
_cod_original_formula_sum        ' C23 H25 N3 O6 '
_cod_database_code               4100388
Practical Synthesis and Diels-Alder Chemistry of [4]Dendralene
Michael S. Sherburn; Alan Payne; Anthony C. Willis; Journal of the American Chemical Society  (2005) –; doi:

data_4100389
_publ_section_title
;
Practical Synthesis and Diels-Alder Chemistry of [4]Dendralene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C23 H22 N2 O4 , 2(C H Cl3)'
_chemical_formula_sum            'C25 H24 Cl6 N2 O4'
_chemical_formula_weight         629.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.4998(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.05780(10)
_cell_length_b                   14.7735(2)
_cell_length_c                   24.2902(3)
_cell_measurement_temperature    200
_cell_volume                     2878.24(6)
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    1.452
_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/a'
_cod_database_code               4100389
Practical Synthesis and Diels-Alder Chemistry of [4]Dendralene
Michael S. Sherburn; Alan D. Payne; Anthony C. Willis; Journal of the American Chemical Society  (2005) –; doi:

data_4100390
_publ_section_title
;
Practical Synthesis and Diels-Alder Chemistry of [4]Dendralene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         ' C23 H25 N3 O6'
_chemical_formula_sum            'C23 H25 N3 O6'
_chemical_formula_weight         439.47
_space_group_IT_number           33
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9338(2)
_cell_length_b                   26.1144(4)
_cell_length_c                   7.9396(1)
_cell_measurement_temperature    200
_cell_volume                     2059.65(6)
_exptl_crystal_density_diffrn    1.417
_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_original_formula_sum        ' C23 H25 N3 O6'
_cod_database_code               4100390
; Journal of the American Chemical Society  (2005) –; doi:

data_4100391
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C78 H152 B3 F12 N4 O2 Rh'
_chemical_formula_weight         1541.38
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.600(2)
_cell_angle_beta                 75.968(2)
_cell_angle_gamma                89.119(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0062(16)
_cell_length_b                   13.7917(17)
_cell_length_c                   25.015(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4352.7(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.176
_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               4100391
; Journal of the American Chemical Society  (2005) –; doi:

data_4100392
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C36 H56 B2 F8 O6 Rh2'
_chemical_formula_weight         964.25
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3325(10)
_cell_length_b                   15.3628(17)
_cell_length_c                   31.061(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3976.1(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.611
_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               4100392
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053819r

data_4100393
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053819r
_journal_year                    2005
_chemical_formula_sum            'C65 H90 N4 Zn2'
_chemical_formula_weight         1058.15
_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                 97.760(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6783(15)
_cell_length_b                   18.775(3)
_cell_length_c                   28.507(4)
_cell_measurement_temperature    273(2)
_cell_volume                     6193.2(15)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.135
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100393
; Journal of the American Chemical Society  (2005) –; doi:

data_4100394
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'Cl2 Cu3.58 H6 O6 Zn0.42'
_chemical_formula_weight         427.87
_chemical_name_common            'zincian paratacamite, syn'
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   6.8233(9)
_cell_length_b                   6.8233(9)
_cell_length_c                   14.030(3)
_cell_measurement_temperature    150(2)
_cell_volume                     565.67(17)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    3.768
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3 m'
_cod_original_formula_sum        'H6 Cl2 Cu3.58 O6 Zn0.42'
_cod_database_code               4100394
; Journal of the American Chemical Society  (2005) –; doi:

data_4100395
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'Cl2 Cu3 H6 O6 Zn'
_chemical_formula_weight         428.94
_chemical_name_common            'herbertsmithite, syn'
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   6.8342(3)
_cell_length_b                   6.8342(3)
_cell_length_c                   14.0320(12)
_cell_measurement_temperature    130(2)
_cell_volume                     567.58(6)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    3.765
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3 m'
_cod_original_formula_sum        'H6 Cl2 Cu3 O6 Zn'
_cod_database_code               4100395
; Journal of the American Chemical Society  (2005) –; doi:

data_4100396
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'Cl2 Cu3 H6 O6 Zn'
_chemical_formula_weight         428.94
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   6.8293(6)
_cell_length_b                   6.8293(6)
_cell_length_c                   14.024(2)
_cell_measurement_temperature    150(2)
_cell_volume                     566.46(12)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    3.772
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3 m'
_cod_original_formula_sum        'H6 Cl2 Cu3 O6 Zn'
_cod_database_code               4100396
; Journal of the American Chemical Society  (2005) –; doi:

data_4100397
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'Cl2 Cu3.67 H6 O6 Zn0.33'
_chemical_formula_weight         427.72
_chemical_name_common            'zincian paratacamite, syn'
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   6.8293(6)
_cell_length_b                   6.8293(6)
_cell_length_c                   14.024(2)
_cell_measurement_temperature    150(2)
_cell_volume                     566.46(12)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    3.761
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3 m'
_cod_original_formula_sum        'H6 Cl2 Cu3.67 O6 Zn0.33'
_cod_database_code               4100397
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052828x

data_4100398
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052828x
_journal_year                    2005
_chemical_formula_sum            'C39 H28 Cl2 O8'
_chemical_formula_weight         695.51
_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                 118.39
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.75(2)
_cell_length_b                   8.456(9)
_cell_length_c                   18.780(20)
_cell_measurement_temperature    100(2)
_cell_volume                     3318(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.392
_cod_duplicate_entry             4100346
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100398
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052828x

data_4100399
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052828x
_journal_year                    2005
_chemical_formula_sum            'C34.2 H14.4 Cl0.4 F12'
_chemical_formula_weight         667.44
_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                 101.579(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4828(8)
_cell_length_b                   13.0644(13)
_cell_length_c                   13.703(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1487.7(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.490
_cod_duplicate_entry             4100347
_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_original_formula_sum        'C34.20 H14.40 Cl0.40 F12'
_cod_database_code               4100399
; Journal of the American Chemical Society  (2005) –; doi:

data_4100400
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C14 H25 Cl O'
_chemical_formula_weight         244.79
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.838(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.300(5)
_cell_length_b                   4.7397(10)
_cell_length_c                   16.127(4)
_cell_measurement_temperature    143(1)
_cell_volume                     1438.4(6)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.130
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4100400
; Journal of the American Chemical Society  (2005) –; doi:

data_4100401
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C20 H29 I O4'
_chemical_formula_weight         460.33
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   6.8584(3)
_cell_length_b                   13.6465(8)
_cell_length_c                   21.3782(14)
_cell_measurement_temperature    143(1)
_cell_volume                     2000.9(2)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.528
_cod_database_code               4100401
; Journal of the American Chemical Society  (2005) –; doi:

data_4100402
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C18 H28 O4'
_chemical_formula_weight         308.40
_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                 102.779(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4480(10)
_cell_length_b                   20.322(3)
_cell_length_c                   6.7818(10)
_cell_measurement_temperature    143(1)
_cell_volume                     866.7(2)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.182
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100402
; Journal of the American Chemical Society  (2005) –; doi:

data_4100403
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C18 H27 I O4'
_chemical_formula_weight         434.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   6.094(6)
_cell_length_b                   15.229(14)
_cell_length_c                   20.355(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1889(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.527
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4100403
Balana,A.I.; Carmona,D.; Lahoz,F.J.; Lamata,M.P.; Merino,P.; Oro,L.A.; Rodriguez,R.; Tejero,T.; Viguri,F.; Journal of the American Chemical Society  (2005) –; doi:

data_4100404
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C37 H43 O P2 Rh, C H2 Cl2, 2 (B F4), H2 O'
_chemical_formula_sum            'C38 H47 B2 Cl2 F8 O2 P2 Rh'
_chemical_formula_weight         945.13
_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                 102.170(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0890(13)
_cell_length_b                   9.6210(12)
_cell_length_c                   22.019(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2089.3(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.502
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100404
Balana,A.I.; Carmona,D.; Lahoz,F.J.; Lamata,M.P.; Merino,P.; Oro,L.A.; Rodriguez,R.; Tejero,T.; Viguri,F.; Journal of the American Chemical Society  (2005) –; doi:

data_4100405
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C37 H43 Ir O P2, 2(F6 Sb), H2 O'
_chemical_formula_sum            'C37 H45 F12 Ir O2 P2 Sb2'
_chemical_formula_weight         1247.37
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   10.6154(8)
_cell_length_b                   15.8025(12)
_cell_length_c                   25.0896(19)
_cell_measurement_temperature    100(2)
_cell_volume                     4208.8(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.969
_cod_database_code               4100405