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

data_4100332
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C20 H44 Cl2 N4 Si2'
_chemical_formula_weight         467.67
_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                 94.9400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0505(9)
_cell_length_b                   16.8545(12)
_cell_length_c                   12.7894(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2587.9(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.200
_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               4100332
; Journal of the American Chemical Society  (2005) –; doi:

data_4100333
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H29 N O4 S'
_chemical_formula_weight         475.58
_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                99.668(10)
_cell_angle_beta                 97.413(13)
_cell_angle_gamma                97.840(9)
_cell_formula_units_Z            2
_cell_length_a                   9.0609(16)
_cell_length_b                   10.806(2)
_cell_length_c                   13.188(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1245.7(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.268
_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               4100333
; Journal of the American Chemical Society  (2005) –; doi:

data_4100334
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C27 H25 Br Cl2 N4 O10'
_chemical_formula_weight         716.33
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5428(3)
_cell_length_b                   14.7024(8)
_cell_length_c                   31.477(2)
_cell_measurement_temperature    143.2
_cell_volume                     3027.9(3)
_exptl_crystal_density_diffrn    1.571
_cod_original_formula_sum        'C27 H25 Br Cl2 N4 O10 '
_cod_database_code               4100334
Kazuhiro Takenaka; Journal of the American Chemical Society  (2005) –; doi:

data_4100335
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C50 H46 Cl N O2 P2 Pd '
_chemical_formula_sum            'C50 H46 Cl N O2 P2 Pd'
_chemical_formula_weight         896.72
_space_group_IT_number           2
_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                85.997(12)
_cell_angle_beta                 87.468(13)
_cell_angle_gamma                78.568(12)
_cell_formula_units_Z            2
_cell_length_a                   11.763(6)
_cell_length_b                   12.695(7)
_cell_length_c                   14.822(8)
_cell_measurement_temperature    293.0
_cell_volume                     2163.1(20)
_exptl_crystal_density_diffrn    1.377
_cod_original_formula_sum        'C50 H46 Cl N O2 P2 Pd '
_cod_database_code               4100335
Kazuhiro Takenaka; Journal of the American Chemical Society  (2005) –; doi:

data_4100336
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C24 H35 Cl N2 Pd '
_chemical_formula_sum            'C24 H35 Cl N2 Pd'
_chemical_formula_weight         493.41
_space_group_IT_number           37
_space_group_name_Hall           'C 2 -2c'
_space_group_name_H-M_alt        'C c c 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      37
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.1891(11)
_cell_length_b                   28.1878(13)
_cell_length_c                   12.0345(5)
_cell_measurement_temperature    293.1
_cell_volume                     9562.5(7)
_exptl_crystal_density_diffrn    1.371
_cod_original_formula_sum        'C24 H35 Cl N2 Pd '
_cod_database_code               4100336
Kazuhiro Takenaka; Journal of the American Chemical Society  (2005) –; doi:

data_4100337
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C26 H27 Cl N2 Pd '
_chemical_formula_sum            'C26 H27 Cl N2 Pd'
_chemical_formula_weight         509.37
_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                 113.889(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.139(3)
_cell_length_b                   24.411(5)
_cell_length_c                   15.468(3)
_cell_measurement_temperature    173.1
_cell_volume                     4881.5(18)
_exptl_crystal_density_diffrn    1.386
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H27 Cl N2 Pd '
_cod_database_code               4100337
Kazuhiro Takenaka; Journal of the American Chemical Society  (2005) –; doi:

data_4100338
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C62 H57 Cl N2 P2 Pd '
_chemical_formula_sum            'C62 H57 Cl N2 P2 Pd'
_chemical_formula_weight         1033.95
_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                88.863(9)
_cell_angle_beta                 88.465(8)
_cell_angle_gamma                63.020(5)
_cell_formula_units_Z            2
_cell_length_a                   12.278(3)
_cell_length_b                   13.330(3)
_cell_length_c                   17.546(4)
_cell_measurement_temperature    173.1
_cell_volume                     2558.2(10)
_exptl_crystal_density_diffrn    1.342
_cod_original_formula_sum        'C62 H57 Cl N2 P2 Pd '
_cod_database_code               4100338
Kazuhiro Takenaka; Journal of the American Chemical Society  (2005) –; doi:

data_4100339
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C20 H31 Cl N2 Pd '
_chemical_formula_sum            'C20 H31 Cl N2 Pd'
_chemical_formula_weight         441.33
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                89
_cell_angle_beta                 89
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.804(3)
_cell_length_b                   8.874(1)
_cell_length_c                   24.370(4)
_cell_measurement_temperature    173.1
_cell_volume                     4066.7(12)
_exptl_crystal_density_diffrn    1.442
_cod_original_sg_symbol_Hall     'P 21/B 21/C 21/A '
_cod_original_sg_symbol_H-M      'P 21/b 21/c 21/a'
_cod_original_formula_sum        'C20 H31 Cl N2 Pd '
_cod_database_code               4100339
Kazuhiro Takenaka; Journal of the American Chemical Society  (2005) –; doi:

data_4100340
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C33 H45 Cl3 N2 Pd '
_chemical_formula_sum            'C33 H45 Cl3 N2 Pd'
_chemical_formula_weight         682.49
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.739(3)
_cell_length_b                   22.011(3)
_cell_length_c                   28.091(4)
_cell_measurement_temperature    173.1
_cell_volume                     12822.9(35)
_exptl_crystal_density_diffrn    1.414
_cod_original_sg_symbol_Hall     'P 21/B 21/C 21/A '
_cod_original_sg_symbol_H-M      'P 21/b 21/c 21/a'
_cod_original_formula_sum        'C33 H45 Cl3 N2 Pd '
_cod_database_code               4100340
Kazuhiro Takenaka; Journal of the American Chemical Society  (2005) –; doi:

data_4100341
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C24 H23 Cl N2 Pd '
_chemical_formula_sum            'C24 H23 Cl N2 Pd'
_chemical_formula_weight         481.31
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.546(3)
_cell_length_b                   17.932(3)
_cell_length_c                   24.484(4)
_cell_measurement_temperature    173.1
_cell_volume                     8581.7(26)
_exptl_crystal_density_diffrn    1.490
_cod_original_formula_sum        'C24 H23 Cl N2 Pd '
_cod_database_code               4100341
Kazuhiro Takenaka; Journal of the American Chemical Society  (2005) –; doi:

data_4100342
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C60 H53 Cl N2 P2 Pd '
_chemical_formula_sum            'C60 H53 Cl N2 P2 Pd'
_chemical_formula_weight         1005.89
_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                89.998(3)
_cell_angle_beta                 99.884(3)
_cell_angle_gamma                89.998(3)
_cell_formula_units_Z            4
_cell_length_a                   13.426(2)
_cell_length_b                   18.748(3)
_cell_length_c                   19.735(3)
_cell_measurement_temperature    173.1
_cell_volume                     4893.8(14)
_exptl_crystal_density_diffrn    1.365
_cod_original_formula_sum        'C60 H53 Cl N2 P2 Pd '
_cod_database_code               4100342
Kazuhiro Takenaka; Journal of the American Chemical Society  (2005) –; doi:

data_4100343
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C62 H57 Cl N2 O2 P2 Pd '
_chemical_formula_sum            'C62 H57 Cl N2 O2 P2 Pd'
_chemical_formula_weight         1065.95
_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                80.272(10)
_cell_angle_beta                 74.980(10)
_cell_angle_gamma                64.724(8)
_cell_formula_units_Z            2
_cell_length_a                   12.116(3)
_cell_length_b                   12.229(3)
_cell_length_c                   19.976(5)
_cell_measurement_temperature    173.1
_cell_volume                     2579.3(10)
_exptl_crystal_density_diffrn    1.372
_cod_original_formula_sum        'C62 H57 Cl N2 O2 P2 Pd '
_cod_database_code               4100343
Kazuhiro Takenaka; Journal of the American Chemical Society  (2005) –; doi:

data_4100344
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C41 H45 Cl N4 O2 Pd '
_chemical_formula_sum            'C41 H45 Cl N4 O2 Pd'
_chemical_formula_weight         767.69
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2613(5)
_cell_length_b                   12.4185(5)
_cell_length_c                   23.9133(11)
_cell_measurement_temperature    173.1
_cell_volume                     3641.2(3)
_exptl_crystal_density_diffrn    1.400
_cod_original_formula_sum        'C41 H45 Cl N4 O2 Pd '
_cod_database_code               4100344
; Journal of the American Chemical Society  (2005) –; doi:

data_4100345
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C31 H29 N'
_chemical_formula_sum            'C31 H29 N'
_chemical_formula_weight         415.58
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_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                   10.0483(9)
_cell_length_b                   24.824(2)
_cell_length_c                   9.4468(3)
_cell_measurement_temperature    150.2
_cell_volume                     2356.4(7)
_exptl_crystal_density_diffrn    1.171
_cod_database_code               4100345
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052828x

data_4100346
_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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100346
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052828x

data_4100347
_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_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               4100347
Synthesis and Structure of 16 π Octaalkyltetraphenylporphyrins
Yamamoto, Yohsuke; Yamamoto, Akihiro; Furuta, Shin-ya; Horie, Masanori; Kodama, Megumi; Sato, Wataru; Akiba, Kin-ya; Tsuzuki, Seiji; Uchimaru, Tadafumi; Hashizume, Daisuke; Iwasaki, Fujiko; Journal of the American Chemical Society 127 (2005) 14540–14541; doi:10.1021/ja052842+

data_4100348
_publ_section_title
'Synthesis and Structure of 16 \p Octaalkyltetraphenylporphyrins'
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14540
_journal_page_last               14541
_journal_paper_doi               10.1021/ja052842+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C60 H60 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H64 Cl4 N4'
_chemical_formula_weight         1006.97
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 128.477(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.0983(9)
_cell_length_b                   12.0933(5)
_cell_length_c                   19.9538(7)
_cell_measurement_temperature    100
_cell_volume                     5308.0(3)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.260
_cod_depositor_comments
;
 Changing _atom_site_U_iso_or_equiv, _atom_site_adp_type, _atom_site_occupancy,
 _atom_site_symmetry_multiplicity data item values for atom 'Cg' to '.' since
 the atom is a dummy atom.

 Antanas Vaitkus,
 2017-01-20
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100348
Synthesis and Structure of 16 π Octaalkyltetraphenylporphyrins
Yamamoto, Yohsuke; Yamamoto, Akihiro; Furuta, Shin-ya; Horie, Masanori; Kodama, Megumi; Sato, Wataru; Akiba, Kin-ya; Tsuzuki, Seiji; Uchimaru, Tadafumi; Hashizume, Daisuke; Iwasaki, Fujiko; Journal of the American Chemical Society 127 (2005) 14540–14541; doi:10.1021/ja052842+

data_4100349
_publ_section_title
'Synthesis and Structure of 16 \p Octaalkyltetraphenylporphyrins'
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14540
_journal_page_last               14541
_journal_paper_doi               10.1021/ja052842+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C60 H62 N4, 2(C2 H6 O)'
_chemical_formula_sum            'C64 H74 N4 O2'
_chemical_formula_weight         931.27
_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                103.8525(10)
_cell_angle_beta                 96.6651(10)
_cell_angle_gamma                108.4343(13)
_cell_formula_units_Z            2
_cell_length_a                   13.1254(6)
_cell_length_b                   13.8040(6)
_cell_length_c                   16.7037(7)
_cell_measurement_temperature    100
_cell_volume                     2726.5(2)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.134
_cod_database_code               4100349
Synthesis and Structure of 16 π Octaalkyltetraphenylporphyrins
Yamamoto, Yohsuke; Yamamoto, Akihiro; Furuta, Shin-ya; Horie, Masanori; Kodama, Megumi; Sato, Wataru; Akiba, Kin-ya; Tsuzuki, Seiji; Uchimaru, Tadafumi; Hashizume, Daisuke; Iwasaki, Fujiko; Journal of the American Chemical Society 127 (2005) 14540–14541; doi:10.1021/ja052842+

data_4100350
_publ_section_title
'Synthesis and Structure of 16 \p Octaalkyltetraphenylporphyrins'
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14540
_journal_page_last               14541
_journal_paper_doi               10.1021/ja052842+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C76 H94 N4 O'
_chemical_formula_weight         1079.60
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0480(3)
_cell_length_b                   18.0480(3)
_cell_length_c                   25.8620(6)
_cell_measurement_temperature    200
_cell_volume                     8424.0(3)
_exptl_crystal_density_diffrn    1.277
_cod_depositor_comments
;

2021-12-16
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            6
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C76 H94 N4 O '
_cod_database_code               4100350
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052864w

data_4100351
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052864w
_journal_year                    2005
_chemical_formula_moiety         'C56 H42 '
_chemical_formula_sum            'C56 H42'
_chemical_formula_weight         714.95
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.166(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.509(1)
_cell_length_b                   10.5602(6)
_cell_length_c                   16.909(2)
_cell_measurement_temperature    298.2
_cell_volume                     4144.1(5)
_exptl_crystal_density_diffrn    1.146
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C56 H42 '
_cod_database_code               4100351