LMucko/crystallography-open-database huggingface dataset:
Square planar bis(imino)pyridine iron halide and alkyl complexes
Paul Chirik; Suzanne C. Bart; Marco W. Bouwkamp; Eric J. Hawrelak; Emil Lobkovsky; Ryan J. Trovitch; Chemical Communications  (2005) –; doi:10.1039/b504063a

data_7100066
_publ_section_title
;
Square planar bis(imino)pyridine iron halide and alkyl
complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504063a
_journal_year                    2005
_chemical_formula_sum            'C34 H46 Fe N3'
_chemical_formula_weight         552.59
_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                86.074(2)
_cell_angle_beta                 64.426(2)
_cell_angle_gamma                62.003(2)
_cell_formula_units_Z            4
_cell_length_a                   16.0725(12)
_cell_length_b                   16.2819(11)
_cell_length_c                   17.0074(12)
_cell_measurement_temperature    173(2)
_cell_volume                     3494.2(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.050
_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               7100066
Square planar bis(imino)pyridine iron halide and alkyl complexes
Paul Chirik; Suzanne C. Bart; Marco W. Bouwkamp; Eric J. Hawrelak; Emil Lobkovsky; Ryan J. Trovitch; Chemical Communications  (2005) –; doi:10.1039/b504063a

data_7100067
_publ_section_title
;
Square planar bis(imino)pyridine iron halide and alkyl
complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504063a
_journal_year                    2005
_chemical_formula_sum            'C41 H65 Fe N3 Si2'
_chemical_formula_weight         711.99
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8771(7)
_cell_length_b                   20.0007(7)
_cell_length_c                   26.177(1)
_cell_measurement_temperature    173(2)
_cell_volume                     8312.6(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.138
_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               7100067
Square planar bis(imino)pyridine iron halide and alkyl complexes
Paul Chirik; Suzanne C. Bart; Marco W. Bouwkamp; Eric J. Hawrelak; Emil Lobkovsky; Ryan J. Trovitch; Chemical Communications  (2005) –; doi:10.1039/b504063a

data_7100068
_publ_section_title
;
Square planar bis(imino)pyridine iron halide and alkyl
complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504063a
_journal_year                    2005
_chemical_formula_sum            'C33 H45 Cl Fe N3 O'
_chemical_formula_weight         591.02
_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                 115.1460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1161(5)
_cell_length_b                   19.2048(8)
_cell_length_c                   13.5204(6)
_cell_measurement_temperature    173(2)
_cell_volume                     3082.9(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.273
_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               7100068
; Chemical Communications  (2005) –; doi:10.1039/b504116c

data_7100069
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504116c
_journal_year                    2005
_chemical_formula_moiety         'C48 H76 Mn8 N4 O28'
_chemical_formula_sum            'C48 H76 Mn8 N4 O28'
_chemical_formula_weight         1596.65
_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                 115.621(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.753(3)
_cell_length_b                   27.559(6)
_cell_length_c                   25.860(8)
_cell_measurement_temperature    150
_cell_volume                     6267(3)
_diffrn_ambient_temperature      150
_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               7100069
Efficient Optical Resolution of Secondary Alkyl Alcohols by Chiral Supramolecular Hosts
Reiko Kuroda; Yoshitane Imai; Tomohiro Sato; Masatoshi Takeshita; Chemical Communications  (2005) –; doi:10.1039/b504164c

data_7100070
_publ_section_title
;
Efficient Optical Resolution of Secondary Alkyl
Alcohols by Chiral Supramolecular Hosts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504164c
_journal_year                    2005
_chemical_formula_sum            'C32 H38 N2 O6'
_chemical_formula_weight         546.64
_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                   9.7328(7)
_cell_length_b                   13.7878(9)
_cell_length_c                   22.0639(14)
_cell_measurement_temperature    100(2)
_cell_volume                     2960.8(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.226
_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               7100070
Efficient Optical Resolution of Secondary Alkyl Alcohols by Chiral Supramolecular Hosts
Reiko Kuroda; Yoshitane Imai; Tomohiro Sato; Masatoshi Takeshita; Chemical Communications  (2005) –; doi:10.1039/b504164c

data_7100071
_publ_section_title
;
Efficient Optical Resolution of Secondary Alkyl
Alcohols by Chiral Supramolecular Hosts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504164c
_journal_year                    2005
_chemical_formula_sum            'C32 H38 N2 O6'
_chemical_formula_weight         546.64
_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                 97.694(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3720(8)
_cell_length_b                   9.4378(7)
_cell_length_c                   13.8177(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1469.66(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.235
_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               7100071
New routes to manganese higher-nuclearity topologies: Synthesis of the Cluster [Mn8(μ4-O)4(phpz)8(thf)4].
J. Reedijk; Guillem Aromi; E. Bouwman; Huub Kooijman; A. Spek; Stefania Tanase; Chemical Communications  (2005) –; doi:

data_7100072
_publ_section_title
;
New routes to manganese higher-nuclearity topologies:
Synthesis of the Cluster [Mn8(\m4-O)4(phpz)8(thf)4].
;
_journal_name_full               'Chemical Communications'
_journal_year                    2005
_chemical_formula_moiety         'C96 H96 Mn8 N16 O16, 2(C4 H8 O)'
_chemical_formula_sum            'C104 H112 Mn8 N16 O16'
_chemical_formula_weight         2313.63
_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                81.583(12)
_cell_angle_beta                 82.687(10)
_cell_angle_gamma                77.143(10)
_cell_formula_units_Z            2
_cell_length_a                   16.078(2)
_cell_length_b                   16.328(2)
_cell_length_c                   19.889(3)
_cell_measurement_temperature    150
_cell_volume                     5011.2(12)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.533
_refine_diff_density_rms         0.077
_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               7100072
Eu8(NCN)5-δI6+2δ (δ = 0.05): a novel rare-earth carbodiimide iodide containing oligomeric tritetrahedral Eu8 clusters
Richard Dronskowski; Boniface P. T. Fokwa; Wuping Liao; Chemical Communications  (2005) –; doi:10.1039/b504235f

data_7100073
_publ_section_title
;
Eu8(NCN)5-&#948;I6+2&#948; (&#948; = 0.05): a novel
rare-earth carbodiimide iodide containing oligomeric tritetrahedral Eu8
clusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504235f
_journal_year                    2005
_chemical_formula_sum            'C4.95 Eu8 I6.1 N9.9'
_chemical_formula_weight         2187.92
_chemical_name_common            ' Eu8 C4.95 N9.90 I6.10 '
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 122.950(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.321(3)
_cell_length_b                   10.6557(16)
_cell_length_c                   16.405(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2687.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.407
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C4.95 Eu8 I6.10 N9.90'
_cod_database_code               7100073
Hydrocarbon species μ3-CCH2-, μ3-CCH3 and μ-CHCH3 supported on Ti3O3
Miguel Mena; Octavio Gonzalez-del Moral; Avelino Martin; Maria del Carmen Morales-Varela; Cristina Santamaria; Chemical Communications  (2005) –; doi:10.1039/b504467g

data_7100074
_publ_section_title
;
Hydrocarbon species \m3-CCH2-, \m3-CCH3 and \m-CHCH3 supported on Ti3O3
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504467g
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H63 Cs1 O5 Ti3'
_chemical_formula_sum            'C40 H63 Cs O5 Ti3'
_chemical_formula_weight         900.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   13.396(5)
_cell_length_b                   15.694(5)
_cell_length_c                   20.544(5)
_cell_measurement_temperature    200(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     4319(2)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.385
_cod_database_code               7100074
; Chemical Communications  (2005) –; doi:10.1039/b504467g

data_7100075
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504467g
_journal_year                    2005
_chemical_formula_moiety         'C36 H58 O4 Ti3'
_chemical_formula_sum            'C36 H58 O4 Ti3'
_chemical_formula_weight         698.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_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                   17.575(3)
_cell_length_b                   22.434(3)
_cell_length_c                   38.629(8)
_cell_measurement_temperature    200(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     15231(5)
_diffrn_ambient_temperature      200(2)
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_exptl_crystal_density_diffrn    1.219
_refine_diff_density_rms         0.082
_cod_database_code               7100075
Directed assembly and reactivity of olefins within a one-dimensional ladder-like coordination polymer based on a dinuclear Zn(II) platform.
L. MacGillivray; Tomisla Friscic; Ivan G. Georgiev; Giannis S. Papaefstathiou; Chemical Communications  (2005) –; doi:10.1039/b504477d

data_7100076
_publ_section_title
;
Directed assembly and reactivity of olefins within a
one-dimensional ladder-like coordination polymer based on a dinuclear
Zn(II) platform.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504477d
_journal_year                    2005
_chemical_formula_moiety         'C47 H44 N8 O2 Zn2, 2(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C47 H52 Cl2 N8 O14 Zn2'
_chemical_formula_weight         1154.7
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_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                 97.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.909(2)
_cell_length_b                   17.257(4)
_cell_length_c                   23.920(5)
_cell_measurement_temperature    273(2)
_cell_volume                     4878.6(17)
_exptl_crystal_density_diffrn    1.572
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' 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 2/c'
_cod_database_code               7100076
[{(Mo)Mo5O21(H2O)3(SO4)}12(VO)30(H2O)20]36-: A molecular quantum spin icosidodecahedron.
Botar, Bogdan; Kögerler, Paul; Hill, Craig L.; Chemical communications (Cambridge, England)  (2005) 3138–3140; doi:10.1039/b504491j

data_7100077
_publ_section_title
;
 [{(Mo)Mo5O21(H2O)3(SO4)}12(VO)30(H2O)20]36-: A molecular quantum spin
 icosidodecahedron.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3138
_journal_page_last               3140
_journal_paper_doi               10.1039/b504491j
_journal_year                    2005
_chemical_formula_sum            'H422 K26 Mo72 Na8 O542 S12 V31'
_chemical_formula_weight         19169.44
_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                 90.134(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.177(3)
_cell_length_b                   42.460(3)
_cell_length_c                   26.4971(16)
_cell_measurement_temperature    173(2)
_cell_volume                     53078(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.399
_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 2/c'
_cod_database_code               7100077
Synthesis of a four-coordinate titanium(IV) oxoanion via deprotonation and decarbonylation of complexed formate
C. Cummins; Joshua S. Figueroa; Arjun Mendiratta; Chemical Communications  (2005) –; doi:10.1039/b504492h

data_7100078
_publ_section_title
;
Synthesis of a four-coordinate titanium(IV) oxoanion
via deprotonation and decarbonylation of complexed formate
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504492h
_journal_year                    2005
_chemical_formula_sum            'C37 H54 N3 O2 Ti'
_chemical_formula_weight         620.73
_chemical_name_common            (O(H)CO)Ti(N(t-Bu)Ar)3
_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                   15.7365(7)
_cell_length_b                   15.7365(7)
_cell_length_c                   24.686(2)
_cell_measurement_temperature    193(2)
_cell_volume                     5294.1(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.168
_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               7100078
Synthesis of a four-coordinate titanium(IV) oxoanion via deprotonation and decarbonylation of complexed formate
C. Cummins; Joshua S. Figueroa; Arjun Mendiratta; Chemical Communications  (2005) –; doi:10.1039/b504492h

data_7100079
_publ_section_title
;
Synthesis of a four-coordinate titanium(IV) oxoanion
via deprotonation and decarbonylation of complexed formate
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504492h
_journal_year                    2005
_chemical_formula_sum            'C44 H68 Li N3 O3 Ti'
_chemical_formula_weight         741.85
_chemical_name_common            ((Et2O)2Li)(OTi(N(t-Bu)Ar)3)
_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                   13.3553(10)
_cell_length_b                   13.3843(9)
_cell_length_c                   25.8835(18)
_cell_measurement_temperature    193(2)
_cell_volume                     4626.7(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.065
_cod_database_code               7100079
Borazine Materials for Organic Optoelectronic Applications
Chi-ming Che.; Chi-Chung Kwok.; Iona H. T. Sham; Nianyong Zhu.; Chemical Communications  (2005) –; doi:10.1039/b504510j

data_7100080
_publ_section_title
;
Borazine Materials for Organic Optoelectronic
Applications
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504510j
_journal_year                    2005
_chemical_formula_moiety         'C36 H33 B3 N6'
_chemical_formula_sum            'C36 H33 B3 N6'
_chemical_formula_weight         582.11
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.818(2)
_cell_length_b                   14.818(2)
_cell_length_c                   24.856(5)
_cell_measurement_temperature    253(2)
_cell_volume                     4726.5(13)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.227
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7100080