LMucko/crystallography-open-database huggingface dataset:
An new isoreticular class of Metal-Organic-Frameworks with the MIL-88 topology
Christian Serre; Gerard Ferey; Caroline Mellot-Draznieks; Franck Millange; Suzy Surble; Chemical Communications  (2006) –; doi:10.1039/b512169h

data_7100639
_publ_section_title
;
An new isoreticular class of Metal-Organic-Frameworks
with the MIL-88 topology
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512169h
_journal_year                    2006
_chemical_formula_sum            'C90.4 Fe6 O46.4'
_chemical_formula_weight         2163.245
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   10.1751(10)
_cell_length_b                   10.1751(10)
_cell_length_c                   23.7722(10)
_cell_volume                     2131.5(3)
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;
_cod_original_formula_sum        'Fe6 O46.4 C90.4'
_cod_database_code               7100639
B.L. Tran; Seth M. Cohen; Chemical Communications  (2006) –; doi:10.1039/b512185j

data_7100640
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512185j
_journal_year                    2006
_chemical_formula_sum            'C15 H10 O2 S'
_chemical_formula_weight         254.29
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.269(4)
_cell_length_b                   3.8534(7)
_cell_length_c                   26.754(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2295.8(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.471
_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               7100640
B.L. Tran; Seth M. Cohen; Chemical Communications  (2006) –; doi:10.1039/b512185j

data_7100641
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512185j
_journal_year                    2006
_chemical_formula_sum            'C30 H18 Cu O4 S2'
_chemical_formula_weight         570.10
_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                 92.0970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6476(17)
_cell_length_b                   9.8509(12)
_cell_length_c                   17.256(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2318.3(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.633
_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               7100641
B.L. Tran; Seth M. Cohen; Chemical Communications  (2006) –; doi:10.1039/b512185j

data_7100642
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512185j
_journal_year                    2006
_chemical_formula_sum            'C31 H20 Cl2 O4 S2 Zn'
_chemical_formula_weight         656.86
_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                92.0790(10)
_cell_angle_beta                 98.5820(10)
_cell_angle_gamma                105.6480(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6538(5)
_cell_length_b                   10.6359(6)
_cell_length_c                   13.9037(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1354.89(13)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.610
_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               7100642
B.L. Tran; Seth M. Cohen; Chemical Communications  (2006) –; doi:10.1039/b512185j

data_7100643
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512185j
_journal_year                    2006
_chemical_formula_sum            'C45 H27 Co O6 S3'
_chemical_formula_weight         818.78
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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                   14.0289(7)
_cell_length_b                   14.0289(7)
_cell_length_c                   30.796(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5249.0(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.554
_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'
_cod_database_code               7100643
B.L. Tran; Seth M. Cohen; Chemical Communications  (2006) –; doi:10.1039/b512185j

data_7100644
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512185j
_journal_year                    2006
_chemical_formula_sum            'C31 H19 Cl3 Ni O4 S2'
_chemical_formula_weight         636.17
_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                 112.643(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6947(18)
_cell_length_b                   39.596(9)
_cell_length_c                   9.965(2)
_cell_measurement_temperature    273(2)
_cell_volume                     2801.9(11)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.508
_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               7100644
A Steep Single [HS-HS] to [LS-LS] Spin Transition in a 4,4'-Bipyridine Linked One-Dimensional Coordination Polymer Constructed from a Pyrazolato Bridged Fe(II) Dimer
Satoshi Kawata; Keiichi Adachi; Akira Fuyuhiro; Shinya Hayami; Sumio Kaizaki; Motomi Katada; Yonezo Maeda; Ko Yoneda; Chemical Communications  (2006) –; doi:10.1039/b512266j

data_7100645
_publ_section_title
;
A Steep Single [HS-HS] to [LS-LS] Spin Transition in a
4,4'-Bipyridine Linked One-Dimensional Coordination Polymer Constructed
from a Pyrazolato Bridged Fe(II) Dimer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512266j
_journal_year                    2006
_chemical_formula_moiety         'C39 H30 Fe2 N12 O S2 '
_chemical_formula_sum            'C39 H30 Fe2 N12 O S2'
_chemical_formula_weight         858.56
_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                78.50(6)
_cell_angle_beta                 73.16(5)
_cell_angle_gamma                70.91(5)
_cell_formula_units_Z            1
_cell_length_a                   9.529(3)
_cell_length_b                   10.386(4)
_cell_length_c                   10.680(4)
_cell_measurement_temperature    200
_cell_volume                     949.6(6)
_exptl_crystal_density_diffrn    1.501
_cod_original_formula_sum        'C39 H30 Fe2 N12 O S2 '
_cod_database_code               7100645
; Chemical Communications  (2006) –; doi:10.1039/b512266j

data_7100646
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512266j
_journal_year                    2006
_chemical_formula_moiety         'C39 H30 Fe2 N12 O S2 '
_chemical_formula_sum            'C39 H30 Fe2 N12 O S2'
_chemical_formula_weight         858.56
_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                78.43(4)
_cell_angle_beta                 73.91(4)
_cell_angle_gamma                71.16(4)
_cell_formula_units_Z            1
_cell_length_a                   9.2371(9)
_cell_length_b                   10.273(2)
_cell_length_c                   10.2499(10)
_cell_measurement_temperature    150
_cell_volume                     877.9(3)
_exptl_crystal_density_diffrn    1.624
_cod_original_formula_sum        'C39 H30 Fe2 N12 O S2 '
_cod_database_code               7100646
The Morita-Baylis-Hillman adducts of conjugated nitroalkenes with other activated alkenes: synthesis and anticancer activity studies
Irishi N. N. Namboothiri; Mamta Dadwal; Renu Mohan; Dulal Panda; Shaik M. Mobin; Chemical Communications  (2006) –; doi:10.1039/b512267h

data_7100647
_publ_section_title
;
The Morita-Baylis-Hillman adducts of conjugated nitroalkenes with other
activated alkenes: synthesis and anticancer activity studies
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512267h
_journal_year                    2006
_chemical_formula_sum            'C12 H13 N O3'
_chemical_formula_weight         219.23
_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                106.198(7)
_cell_angle_beta                 104.883(9)
_cell_angle_gamma                97.193(9)
_cell_formula_units_Z            2
_cell_length_a                   7.2530(10)
_cell_length_b                   7.9810(7)
_cell_length_c                   10.7050(9)
_cell_measurement_temperature    293(2)
_cell_volume                     562.02(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.295
_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               7100647
Synthesis and Magnetic Properties of a 4-(2'-Pyrimidyl)-1,2,3,5-Dithiadiazolyl Dimanganese Complex
Kathryn Preuss; Michael C. Jennings; Jian Wu.; Chemical Communications  (2006) –; doi:10.1039/b512312g

data_7100648
_publ_section_title
;
Synthesis and Magnetic Properties of a
4-(2'-Pyrimidyl)-1,2,3,5-Dithiadiazolyl Dimanganese Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512312g
_journal_year                    2006
_chemical_formula_sum            'C25 H7 F24 Mn2 N4 O8 S2'
_chemical_formula_weight         1121.35
_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                96.563(10)
_cell_angle_beta                 91.913(10)
_cell_angle_gamma                110.860(9)
_cell_formula_units_Z            2
_cell_length_a                   8.9148(14)
_cell_length_b                   12.209(2)
_cell_length_c                   18.562(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1869.5(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.992
_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               7100648
Synthesis and Magnetic Properties of a 4-(2'-Pyrimidyl)-1,2,3,5-Dithiadiazolyl Dimanganese Complex
Kathryn Preuss; Michael C. Jennings; Jian Wu.; Chemical Communications  (2006) –; doi:10.1039/b512312g

data_7100649
_publ_section_title
;
Synthesis and Magnetic Properties of a
4-(2'-Pyrimidyl)-1,2,3,5-Dithiadiazolyl Dimanganese Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512312g
_journal_year                    2006
_chemical_formula_sum            'C5 H3 N4 S2'
_chemical_formula_weight         183.23
_chemical_name_common            4-(2'-pyrimidyl)-1,2,3,5-dithiadiazolyl
_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                 116.994(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1561(4)
_cell_length_b                   10.6746(5)
_cell_length_c                   10.1407(7)
_cell_measurement_temperature    100(2)
_cell_volume                     690.24(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.763
_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               7100649
Pophyrin-carborane organometallic assemblies based on 1, 2-dicarba-closo-dodecaborane (12) ligands
Guo-Xin Jin; Chun-Xia Ren; Jian-Qiang Wang; Lin-Hong Weng; Chemical Communications  (2006) –; doi:10.1039/b512416f

data_7100650
_publ_section_title
;
Pophyrin-carborane organometallic assemblies based on
1, 2-dicarba-closo-dodecaborane (12) ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512416f
_journal_year                    2006
_chemical_formula_sum            'C96 H132 B40 Ir4 N8 O2 S8 Zn'
_chemical_formula_weight         2953.15
_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                 104.947(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.785(6)
_cell_length_b                   27.191(13)
_cell_length_c                   20.552(10)
_cell_measurement_temperature    293(2)
_cell_volume                     7443(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.318
_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               7100650
Pophyrin-carborane organometallic assemblies based on 1, 2-dicarba-closo-dodecaborane (12) ligands
Guo-Xin Jin; Chun-Xia Ren; Jian-Qiang Wang; Lin-Hong Weng; Chemical Communications  (2006) –; doi:10.1039/b512416f

data_7100651
_publ_section_title
;
Pophyrin-carborane organometallic assemblies based on
1, 2-dicarba-closo-dodecaborane (12) ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512416f
_journal_year                    2006
_chemical_formula_sum            'C96 H132 B40 Cu Ir4 N8 O2 S8'
_chemical_formula_weight         2951.32
_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                 105.145(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.822(5)
_cell_length_b                   27.187(9)
_cell_length_c                   20.635(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7485(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.310
_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               7100651
Pophyrin-carborane organometallic assemblies based on 1, 2-dicarba-closo-dodecaborane (12) ligands
Guo-Xin Jin; Chun-Xia Ren; Jian-Qiang Wang; Lin-Hong Weng; Chemical Communications  (2006) –; doi:10.1039/b512416f

data_7100652
_publ_section_title
;
Pophyrin-carborane organometallic assemblies based on
1, 2-dicarba-closo-dodecaborane (12) ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512416f
_journal_year                    2006
_chemical_formula_sum            'C69 H79 B20 Cl15 Ir2 N8 S4 Zn'
_chemical_formula_weight         2346.36
_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                 103.958(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.852(8)
_cell_length_b                   13.702(5)
_cell_length_c                   15.216(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5029(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.550
_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               7100652
A Paramagnetic Cu(I)/Cu(II)/Zn(II) Coordination Polymer with Multiple CN-Binding Modes and its Solid-State NMR Characterization
Daniel Leznoff; Pedro M. Aguiar; Raymond J. Batchelor; Scott Kroeker; Liang Ouyang.; Chemical Communications  (2006) –; doi:10.1039/b512430a

data_7100653
_publ_section_title
;
A Paramagnetic Cu(I)/Cu(II)/Zn(II) Coordination
Polymer with Multiple CN-Binding Modes and its Solid-State NMR
Characterization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512430a
_journal_year                    2006
_chemical_formula_moiety         'C10 H16 Cu3 N10 Zn1'
_chemical_formula_sum            'C10 H16 Cu3 N10 Zn'
_chemical_formula_weight         532.32
_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                88.276(15)
_cell_angle_beta                 84.002(16)
_cell_angle_gamma                68.053(15)
_cell_formula_units_Z            2
_cell_length_a                   8.5686(18)
_cell_length_b                   10.1532(18)
_cell_length_c                   10.9605(18)
_cell_measurement_temperature    293
_cell_volume                     879.6(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    2.010
_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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C10 H16 Cu3 N10 Zn1'
_cod_database_code               7100653
Skeletal Modification of a Non-Planar Phthalocyanine Analogue under Very Mild Conditions
Nagao Kobayashi; Takamitsu Fukuda; Yusuke Ogi; Chemical Communications  (2006) –; doi:10.1039/b512442e

data_7100654
_publ_section_title
;
Skeletal Modification of a Non-Planar Phthalocyanine
Analogue under Very Mild Conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512442e
_journal_year                    2006
_chemical_formula_moiety         'C58 H54 N8 Ni O2'
_chemical_formula_sum            'C58 H54 N8 Ni O2'
_chemical_formula_weight         953.80
_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                73.82(2)
_cell_angle_beta                 75.54(2)
_cell_angle_gamma                64.453(18)
_cell_formula_units_Z            2
_cell_length_a                   11.817(5)
_cell_length_b                   15.359(6)
_cell_length_c                   15.504(6)
_cell_measurement_temperature    223(2)
_cell_volume                     2410.9(17)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.314
_cod_database_code               7100654