LMucko/crystallography-open-database huggingface dataset:
Katsuhiko Tomooka; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053347g

data_4100370
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053347g
_journal_year                    2005
_chemical_formula_moiety         'C10 H16 O3'
_chemical_formula_sum            'C10 H16 O3'
_chemical_formula_weight         184.23
_chemical_name_common            'Diepoxide 6'
_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                 115.748(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0120(5)
_cell_length_b                   6.8002(3)
_cell_length_c                   13.1662(5)
_cell_measurement_temperature    253(2)
_cell_volume                     968.69(7)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.263
_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               4100370
Ren, Tong; Journal of the American Chemical Society  (2005) –; doi:

data_4100371
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C60 H62 Fe2 N8 Ru2'
_chemical_formula_weight         1209.02
_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                 94.400(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.363(2)
_cell_length_b                   19.4145(19)
_cell_length_c                   13.8696(13)
_cell_measurement_temperature    300(2)
_cell_volume                     5466.9(9)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.469
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100371
Ren, Tong; Journal of the American Chemical Society  (2005) –; doi:

data_4100372
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C65 H68 Fe2 N8 Ru2'
_chemical_formula_weight         1275.11
_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                94.6770(10)
_cell_angle_beta                 105.6250(10)
_cell_angle_gamma                109.0740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9105(5)
_cell_length_b                   16.6264(8)
_cell_length_c                   18.1033(9)
_cell_measurement_temperature    300(2)
_cell_volume                     2936.7(2)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.442
_cod_database_code               4100372
Ren, Tong; Journal of the American Chemical Society  (2005) –; doi:

data_4100373
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C71 H70 Fe2 N8 Ru2'
_chemical_formula_weight         1349.19
_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                83.3580(10)
_cell_angle_beta                 74.3110(10)
_cell_angle_gamma                84.7880(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2003(6)
_cell_length_b                   14.9675(7)
_cell_length_c                   18.2981(9)
_cell_measurement_temperature    300(2)
_cell_volume                     3189.1(3)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.405
_cod_database_code               4100373
Ruthenium-Catalyzed Hydrative Cyclization of 1,5-Enynes
Chen, Yiyun; .; Ho, Douglas M.; .; Lee, Chulbom; .; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053462r

data_4100374
_publ_section_title
;
Ruthenium-Catalyzed Hydrative Cyclization of 1,5-Enynes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053462r
_journal_year                    2005
_chemical_formula_iupac
;
(Ru3 Cl5 (C25 H22 P2)3) (P F6) . 3(C3 H6 O)
;
_chemical_formula_moiety
;
C75 H66 Cl5 P6 Ru3 1+, F6 P 1-, 3(C3 H6 O)
;
_chemical_formula_structural
;
(Ru3 Cl5 (C25 H22 P2)3) (P F6) 3(C3 H6 O)
;
_chemical_formula_sum            'C84 H84 Cl5 F6 O3 P7 Ru3'
_chemical_formula_weight         1952.76
_chemical_melting_point          611.1(5)
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.0092(3)
_cell_length_b                   26.0092(3)
_cell_length_c                   26.0092(3)
_cell_measurement_temperature    298(2)
_cell_volume                     17594.7(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.474
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 

The following automatic conversions were performed:

'_chemical_melting_point' value '337.5-338.5\%' was changed to
'611.1(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4100374
Ilia A. Guzei; Journal of the American Chemical Society  (2005) –; doi:

data_4100375
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C53 H81 Cl3 N8 O11'
_chemical_formula_sum            'C53 H81 Cl3 N8 O11'
_chemical_formula_weight         1112.61
_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                   10.603(2)
_cell_length_b                   19.515(4)
_cell_length_c                   27.927(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5779(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.279
_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               4100375
; Journal of the American Chemical Society  (2005) –; doi:

data_4100376
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C92 H127 Cl N6 O13 Zn '
_chemical_formula_sum            'C92 H127 Cl N6 O13 Zn'
_chemical_formula_weight         1625.880
_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                75.7066(8)
_cell_angle_beta                 80.667(1)
_cell_angle_gamma                69.645(1)
_cell_formula_units_Z            2
_cell_length_a                   14.7536(3)
_cell_length_b                   15.8798(3)
_cell_length_c                   21.4784(4)
_cell_measurement_temperature    193
_cell_volume                     4555.6(2)
_exptl_crystal_density_diffrn    1.184
_refine_diff_density_rms         0.127
_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        'C92 H127 Cl N6 O13 Zn '
_cod_database_code               4100376
Biomimetic Zinc Funnel Complexes Based on Calix[6]N3ArO Ligands: an Acid-Base Switch for Guest Binding
Olivier Seneque; Marie-Noëlle Rager; Michel Giorgi; Thierry Prangé; Alain Tomas; Olivia Reinaud; Journal of the American Chemical Society  (2005) –; doi:

data_4100377
_publ_section_title
;
Biomimetic Zinc Funnel Complexes Based on Calix[6]N3ArO Ligands:
an Acid-Base Switch for Guest Binding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C96 H128 Cl1 N5 O11 Zn'
_chemical_formula_sum            'C99 H146 Cl N5 O17 Zn'
_chemical_formula_weight         1779.06
_chemical_name_common
;
calix[6]arene 1,3,5, tri-methoxy, 2,4, di-imidazoyl, 6-benzyl tris-
terbutyl phenol, zinc complex, hydrate and methanol solvate,
 perchlorate salt
;
_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                77.2(1)
_cell_angle_beta                 89.8(1)
_cell_angle_gamma                63.4(1)
_cell_formula_units_Z            2
_cell_length_a                   16.588(2)
_cell_length_b                   16.697(2)
_cell_length_c                   22.305(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5354(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.104
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_calc_flag' value 'Calc' changed to 'calc' 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        'C99 H146 Cl1 N5 O17 Zn'
_cod_database_code               4100377
; Journal of the American Chemical Society  (2005) –; doi:

data_4100378
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C34 H40 Co2 N O6 P S'
_chemical_formula_sum            'C34 H40 Co2 N O6 P S'
_chemical_formula_weight         739.56
_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                   10.3233(6)
_cell_length_b                   11.2864(6)
_cell_length_c                   31.2034(18)
_cell_measurement_temperature    298(2)
_cell_volume                     3635.6(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.351
_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               4100378
; Journal of the American Chemical Society  (2005) –; doi:

data_4100379
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C69 H60 B3 N3 '
_chemical_formula_sum            'C76 H68 B3 N3'
_chemical_formula_weight         1055.76
_chemical_name_common            trianthryltriphenylborazine-iPr
_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                69.938(2)
_cell_angle_beta                 87.374(2)
_cell_angle_gamma                83.796(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0274(9)
_cell_length_b                   15.5465(14)
_cell_length_c                   20.3707(18)
_cell_measurement_temperature    173(2)
_cell_volume                     2965.3(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.182
_cod_database_code               4100379
; Journal of the American Chemical Society  (2005) –; doi:

data_4100380
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C63 H39 B3 F9 N3 '
_chemical_formula_sum            'C76.5 H51 B3 F9 N3'
_chemical_formula_weight         1215.63
_chemical_name_common            trianthryltriphenylborazine-CF3
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.4905(10)
_cell_length_b                   20.4905(10)
_cell_length_c                   25.5846(17)
_cell_measurement_temperature    100(2)
_cell_volume                     9302.8(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.302
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C76.50 H51 B3 F9 N3'
_cod_database_code               4100380
; Journal of the American Chemical Society  (2005) –; doi:

data_4100381
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C60 H48 S2'
_chemical_formula_sum            'C60 H48 S2'
_chemical_formula_weight         833.10
_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                 99.940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.021(2)
_cell_length_b                   9.9860(10)
_cell_length_c                   16.950(2)
_cell_measurement_temperature    446(2)
_cell_volume                     4338.3(7)
_diffrn_ambient_temperature      446(2)
_exptl_crystal_density_diffrn    1.276
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100381
; Journal of the American Chemical Society  (2005) –; doi:

data_4100382
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C60 H44 S2 C1 H2 Cl2'
_chemical_formula_sum            'C61 H46 Cl2 S2'
_chemical_formula_weight         914.00
_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                118.82(3)
_cell_angle_beta                 92.55(3)
_cell_angle_gamma                114.21(3)
_cell_formula_units_Z            2
_cell_length_a                   13.702(4)
_cell_length_b                   14.778(4)
_cell_length_c                   14.861(4)
_cell_measurement_temperature    446(2)
_cell_volume                     2291.5(17)
_diffrn_ambient_temperature      446(2)
_exptl_crystal_density_diffrn    1.325
_cod_database_code               4100382
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053740m

data_4100383
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053740m
_journal_year                    2005
_chemical_formula_moiety         'C47 H71 N O3 Ti '
_chemical_formula_sum            'C47 H71 N O3 Ti'
_chemical_formula_weight         745.98
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.380(6)
_cell_length_b                   24.348(8)
_cell_length_c                   10.254(3)
_cell_measurement_temperature    173.1
_cell_volume                     4588.7(25)
_exptl_crystal_density_diffrn    1.080
_cod_original_formula_sum        'C47 H71 N O3 Ti '
_cod_database_code               4100383
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053740m

data_4100384
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053740m
_journal_year                    2005
_chemical_formula_moiety         'C50 H68 O3 Ti '
_chemical_formula_sum            'C50 H68 O3 Ti'
_chemical_formula_weight         764.99
_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                95.696(7)
_cell_angle_beta                 97.034(9)
_cell_angle_gamma                96.286(6)
_cell_formula_units_Z            4
_cell_length_a                   10.932(6)
_cell_length_b                   18.807(10)
_cell_length_c                   22.851(12)
_cell_measurement_temperature    173.1
_cell_volume                     4604.1(41)
_exptl_crystal_density_diffrn    1.104
_cod_original_formula_sum        'C50 H68 O3 Ti '
_cod_database_code               4100384
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053740m

data_4100385
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053740m
_journal_year                    2005
_chemical_formula_moiety         'C62 H92 O6 Zr'
_chemical_formula_sum            'C62 H92 O6 Zr'
_chemical_formula_weight         1024.63
_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
_cell_angle_beta                 93.609(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.589(4)
_cell_length_b                   18.322(4)
_cell_length_c                   20.355(5)
_cell_measurement_temperature    173.1
_cell_volume                     5802.1(24)
_exptl_crystal_density_diffrn    1.173
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100385
; Journal of the American Chemical Society  (2005) –; doi:

data_4100386
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C12 H16 F3 N O'
_chemical_formula_sum            'C12 H16 F3 N O'
_chemical_formula_weight         247.26
_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                 105.205(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8395(11)
_cell_length_b                   10.6587(15)
_cell_length_c                   13.4582(19)
_cell_measurement_temperature    123(2)
_cell_volume                     1223.6(3)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.342
_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               4100386
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_4100387
_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         'C18 H20 N2 O4, C H2 Cl2'
_chemical_formula_sum            'C19 H22 Cl2 N2 O4'
_chemical_formula_weight         413.30
_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                 101.4639(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0626(2)
_cell_length_b                   22.3248(4)
_cell_length_c                   9.96730(10)
_cell_measurement_temperature    200
_cell_volume                     1976.36(6)
_diffrn_ambient_temperature      200
_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               4100387