LMucko/crystallography-open-database huggingface dataset:
Latent low-coordinate titanium imides supported by a sterically encumbering beta-diketiminate ligand
Daniel Mindiola; Brad C. Bailey; Falguni Basuli; Doug Brown; Rodney L. Clark; John C. Huffman; Chemical Communications  (2005) –; doi:10.1039/b500350d

data_7100419
_publ_section_title
;
Latent low-coordinate titanium imides supported by a
sterically encumbering beta-diketiminate ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500350d
_journal_year                    2005
_chemical_formula_moiety         'C55 H81 N4 Ti, C24 B F20'
_chemical_formula_sum            'C79 H81 B F20 N4 Ti'
_chemical_formula_weight         1525.19
_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                94.190(4)
_cell_angle_beta                 106.094(4)
_cell_angle_gamma                93.621(4)
_cell_formula_units_Z            2
_cell_length_a                   12.6445(17)
_cell_length_b                   17.067(2)
_cell_length_c                   17.378(2)
_cell_measurement_temperature    123(2)
_cell_volume                     3580.0(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.415
_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               7100419
New Titanium and Zirconium Complexes with M-NH2 bonds formed by Facile Deprotonation of H3N*B(C6F5)3
Simon J. Lancaster; William Clegg; Ross W. Harrington; Simon Humphrey; Andrew J. Mountford; Chemical Communications  (2005) –; doi:10.1039/b500407a

data_7100420
_publ_section_title
;
New Titanium and Zirconium Complexes with M-NH2 bonds
formed by Facile Deprotonation of H3N*B(C6F5)3
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500407a
_journal_year                    2005
_chemical_formula_moiety         'C26 H27 B F15 N5 Zr'
_chemical_formula_sum            'C26 H27 B F15 N5 Zr'
_chemical_formula_weight         796.56
_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            4
_cell_length_a                   10.7826(18)
_cell_length_b                   16.140(3)
_cell_length_c                   17.502(3)
_cell_measurement_temperature    120(2)
_cell_volume                     3045.9(9)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.737
_cod_database_code               7100420
New Titanium and Zirconium Complexes with M-NH2 bonds formed by Facile Deprotonation of H3N*B(C6F5)3
Simon J. Lancaster; William Clegg; Ross W. Harrington; Simon Humphrey; Andrew J. Mountford; Chemical Communications  (2005) –; doi:10.1039/b500407a

data_7100421
_publ_section_title
;
New Titanium and Zirconium Complexes with M-NH2 bonds
formed by Facile Deprotonation of H3N*B(C6F5)3
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500407a
_journal_year                    2005
_chemical_formula_moiety         'C24 H20 B F15 N4 Ti'
_chemical_formula_sum            'C24 H20 B F15 N4 Ti'
_chemical_formula_weight         708.15
_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                 98.2522(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5564(2)
_cell_length_b                   13.1607(2)
_cell_length_c                   15.8983(3)
_cell_measurement_temperature    180(2)
_cell_volume                     2807.07(8)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.676
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100421
Enforcing Solution Phase Nanoscopic Aggregation in a Palindromic Tripeptide
Sandeep Verma; Alok Jain; P.K. Krishna; C.S. Purohit; R. Sankararamakrishnan; Chemical Communications  (2005) –; doi:10.1039/b500654f

data_7100422
_publ_section_title
;
Enforcing Solution Phase Nanoscopic Aggregation in a
Palindromic Tripeptide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500654f
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C15 H25 N3 O6'
_chemical_formula_sum            'C15 H25 N3 O6'
_chemical_formula_weight         343.38
_chemical_melting_point          181
_chemical_name_common            'Boc-glycilprolylglycine methylester'
_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                   5.9752(4)
_cell_length_b                   9.0939(7)
_cell_length_c                   32.092(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1743.8(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.308
_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               7100422
Beta-sheet recognition in the non-interpenetrated and interpenetrated two-dimensional coordination networks containing cavities
Kumar Biradha; Madhushree Sarkar; Chemical Communications  (2005) –; doi:10.1039/b500666j

data_7100423
_publ_section_title
;
Beta-sheet recognition in the non-interpenetrated and
interpenetrated two-dimensional coordination networks containing
cavities
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500666j
_journal_year                    2005
_chemical_formula_sum            'C31 H31 Cl9 Cu2 I2 N8 O4'
_chemical_formula_weight         1279.57
_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                 91.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6490(19)
_cell_length_b                   15.559(3)
_cell_length_c                   15.163(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2275.1(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.868
_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/m'
_cod_database_code               7100423
Beta-sheet recognition in the non-interpenetrated and interpenetrated two-dimensional coordination networks containing cavities
Kumar Biradha; Madhushree Sarkar; Chemical Communications  (2005) –; doi:10.1039/b500666j

data_7100424
_publ_section_title
;
Beta-sheet recognition in the non-interpenetrated and
interpenetrated two-dimensional coordination networks containing
cavities
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500666j
_journal_year                    2005
_chemical_formula_sum            'C14 H14 Cu2 I2 N4 O2'
_chemical_formula_weight         651.17
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.312(2)
_cell_length_b                   10.012(2)
_cell_length_c                   16.597(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1864.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.320
_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 2/c'
_cod_database_code               7100424
Beta-sheet recognition in the non-interpenetrated and interpenetrated two-dimensional coordination networks containing cavities
Kumar Biradha; Madhushree Sarkar; Chemical Communications  (2005) –; doi:10.1039/b500666j

data_7100425
_publ_section_title
;
Beta-sheet recognition in the non-interpenetrated and
interpenetrated two-dimensional coordination networks containing
cavities
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500666j
_journal_year                    2005
_chemical_formula_sum            'C14 H22 Cu N6 O12'
_chemical_formula_weight         529.92
_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                 99.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.214(2)
_cell_length_b                   7.1250(14)
_cell_length_c                   14.425(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1033.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.702
_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               7100425
The synthesis, characterisation and electronic structure of N-heterocyclic carbene adducts of P(I)
Charles L. B. Macdonald; Andreas Decken; C. Adam Dyker; Bobby D. Ellis; Chemical Communications  (2005) –; doi:10.1039/b500692a

data_7100426
_publ_section_title
;
The synthesis, characterisation and electronic
structure of N-heterocyclic carbene adducts of P(I)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500692a
_journal_year                    2005
_chemical_formula_moiety         '[C22 H40 N4 P][Cl][C7 H8]'
_chemical_formula_sum            'C29 H48 Cl N4 P'
_chemical_formula_weight         519.13
_chemical_name_common            '[NHC2P][Cl]'
_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                103.358(4)
_cell_angle_beta                 99.906(5)
_cell_angle_gamma                100.772(4)
_cell_formula_units_Z            2
_cell_length_a                   10.134(3)
_cell_length_b                   12.243(3)
_cell_length_c                   13.037(3)
_cell_measurement_temperature    198(2)
_cell_volume                     1506.3(7)
_diffrn_ambient_temperature      198(2)
_exptl_crystal_density_diffrn    1.145
_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               7100426
Sorting of polymorphs based on mechanical properties. Trimorphs of 6-chloro-2,4-dinitroaniline
C. Malla Reddy; Srinivas Basavoju; Gautam Desiraju R; Chemical Communications  (2005) –; doi:10.1039/b500712g

data_7100427
_publ_section_title
;
Sorting of polymorphs based on mechanical properties.
Trimorphs of 6-chloro-2,4-dinitroaniline
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500712g
_journal_year                    2005
_chemical_formula_moiety         'C6 H4 Cl N3 O4'
_chemical_formula_sum            'C6 H4 Cl N3 O4'
_chemical_formula_weight         217.57
_chemical_melting_point          434(1)
_chemical_name_common            6-chloro-2,4-dinitroaniline
_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                 90.44(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.285(3)
_cell_length_b                   18.220(3)
_cell_length_c                   7.886(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1621.4(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.782
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100427
Sorting of polymorphs based on mechanical properties. Trimorphs of 6-chloro-2,4-dinitroaniline
C. Malla Reddy; Srinivas Basavoju; Gautam.Desiraju R; Chemical Communications  (2005) –; doi:10.1039/b500712g

data_7100428
_publ_section_title
;
Sorting of polymorphs based on mechanical properties.
Trimorphs of 6-chloro-2,4-dinitroaniline
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500712g
_journal_year                    2005
_chemical_absolute_configuration .
_chemical_formula_moiety         'C6 H4 Cl N3 O4'
_chemical_formula_sum            'C6 H4 Cl N3 O4'
_chemical_formula_weight         217.57
_chemical_melting_point          432(1)
_chemical_name_common            6-Chloro-2,4-dinitroanilene
_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                 91.310(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1619(18)
_cell_length_b                   3.6646(8)
_cell_length_c                   13.278(3)
_cell_measurement_temperature    100(2)
_cell_volume                     397.04(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.820
_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               7100428
Sorting of polymorphs based on mechanical properties. Trimorphs of 6-chloro-2,4-dinitroaniline
C. Malla Reddy; Srinivas Basavoju; Gautam.Desiraju R; Chemical Communications  (2005) –; doi:10.1039/b500712g

data_7100429
_publ_section_title
;
Sorting of polymorphs based on mechanical properties.
Trimorphs of 6-chloro-2,4-dinitroaniline
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500712g
_journal_year                    2005
_chemical_formula_moiety         'C6 H4 Cl N3 O4'
_chemical_formula_sum            'C6 H4 Cl N3 O4'
_chemical_formula_weight         217.57
_chemical_melting_point          436(1)
_chemical_name_common            6-Chloro-2,4-dinitroanilene
_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                89.35(3)
_cell_angle_beta                 85.575(19)
_cell_angle_gamma                63.978(15)
_cell_formula_units_Z            4
_cell_length_a                   7.9465(12)
_cell_length_b                   8.917(3)
_cell_length_c                   12.980(4)
_cell_measurement_temperature    293(2)
_cell_volume                     823.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.754
_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               7100429
Straightforward synthesis of sulfur bridged oligopyrrolic macrocycles
Jonathan L. Sessler; Thomas Kohler; Vincent Lynch; David Sanchez-Garcia; Daniel Seidel; Chemical Communications  (2005) –; doi:10.1039/b500735f

data_7100430
_publ_section_title
;
Straightforward synthesis of sulfur bridged
oligopyrrolic macrocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500735f
_journal_year                    2005
_chemical_formula_sum            'C36 H60 N4 O4 S8'
_chemical_formula_weight         869.36
_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                 119.0531(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9670(3)
_cell_length_b                   19.1060(5)
_cell_length_c                   16.5190(4)
_cell_measurement_temperature    153(2)
_cell_volume                     4405.27(18)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.311
_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               7100430
Straightforward synthesis of sulfur bridged oligopyrrolic macrocycles
Jonathan L. Sessler; Thomas Kohler; Vincent Lynch; David Sanchez-Garcia; Daniel Seidel; Chemical Communications  (2005) –; doi:10.1039/b500735f

data_7100431
_publ_section_title
;
Straightforward synthesis of sulfur bridged
oligopyrrolic macrocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500735f
_journal_year                    2005
_chemical_formula_sum            'C20 H30 N2 O S6'
_chemical_formula_weight         506.82
_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                 96.589(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6529(3)
_cell_length_b                   8.898(1)
_cell_length_c                   15.4412(3)
_cell_measurement_temperature    223(2)
_cell_volume                     2545.9(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.322
_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               7100431
Straightforward synthesis of sulfur bridged oligopyrrolic macrocycles
Jonathan L. Sessler; Thomas Kohler; Vincent Lynch; David Sanchez-Garcia; Daniel Seidel; Chemical Communications  (2005) –; doi:10.1039/b500919g

data_7100432
_publ_section_title
;
Straightforward synthesis of sulfur bridged
oligopyrrolic macrocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500919g
_journal_year                    2005
_chemical_formula_sum            'C17 H16 O4'
_chemical_formula_weight         284.30
_chemical_name_common            cis-2,8-dihydroxypterocarpan
_chemical_name_systematic
(6aS*,11aS*)-6a,11a-dihydro-2,8-dimethoxy-6H-benzofuro[3,2-c]chromene
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                92.006(2)
_cell_angle_beta                 94.865(2)
_cell_angle_gamma                104.989(3)
_cell_formula_units_Z            1
_cell_length_a                   4.7090(7)
_cell_length_b                   8.2955(12)
_cell_length_c                   9.1628(13)
_cell_measurement_temperature    273(2)
_cell_volume                     343.90(9)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.373
_cod_database_code               7100432
Straightforward synthesis of sulfur bridged oligopyrrolic macrocycles
Jonathan L. Sessler; Thomas Kohler; Vincent Lynch; David Sanchez-Garcia; Daniel Seidel; Chemical Communications  (2005) –; doi:10.1039/b500919g

data_7100433
_publ_section_title
;
Straightforward synthesis of sulfur bridged
oligopyrrolic macrocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500919g
_journal_year                    2005
_chemical_formula_sum            'C17 H16 O4'
_chemical_formula_weight         284.30
_chemical_name_common            trans-2,8-dimethoxypterocarpan
_chemical_name_systematic
(6aR*,11aS*)-6a,11a-dihydro-2,8-dimethoxy-6H-benzofuro[3,2-c]chromene
_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                78.617(2)
_cell_angle_beta                 82.940(2)
_cell_angle_gamma                77.161(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0941(8)
_cell_length_b                   8.7487(8)
_cell_length_c                   10.2094(10)
_cell_measurement_temperature    273(2)
_cell_volume                     688.65(11)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.371
_cod_database_code               7100433