LMucko/crystallography-open-database huggingface dataset:
Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima; Journal of Organic Chemistry 69 (2004) 4577–4585; doi:10.1021/jo035830k

data_4021007
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C27 H28 O2'
_chemical_formula_sum            'C27 H28 O2'
_chemical_formula_weight         384.52
_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                 97.193(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7324(2)
_cell_length_b                   12.0297(1)
_cell_length_c                   19.8786(7)
_cell_measurement_temperature    296.2
_cell_volume                     2071.77(10)
_exptl_crystal_density_diffrn    1.233
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021007
Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima; Journal of Organic Chemistry 69 (2004) 4577–4585; doi:10.1021/jo035830k

data_4021008
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C27 H28 O2'
_chemical_formula_sum            'C27 H28 O2'
_chemical_formula_weight         384.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.486(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.085(2)
_cell_length_b                   8.907(2)
_cell_length_c                   18.254(3)
_cell_measurement_temperature    223.2
_cell_volume                     2117.9(6)
_exptl_crystal_density_diffrn    1.206
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4021008
Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima; Journal of Organic Chemistry 69 (2004) 4577–4585; doi:10.1021/jo035830k

data_4021009
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C40 H40 O3'
_chemical_formula_weight         568.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.86(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.28(1)
_cell_length_b                   9.475(7)
_cell_length_c                   11.233(6)
_cell_measurement_temperature    298
_cell_volume                     3215(3)
_exptl_crystal_density_diffrn    1.176
_refine_ls_R_factor_obs          0.083
_refine_ls_wR_factor_obs         0.095
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 43 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4021009
Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima; Journal of Organic Chemistry 69 (2004) 4577–4585; doi:10.1021/jo035830k

data_4021010
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C35 H28 O2 '
_chemical_formula_sum            'C35 H28 O2'
_chemical_formula_weight         480.60
_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                 90.48(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.267(3)
_cell_length_b                   7.706(2)
_cell_length_c                   32.75(2)
_cell_measurement_temperature    288.2
_cell_volume                     2590(1)
_exptl_crystal_density_diffrn    1.232
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021010
Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima; Journal of Organic Chemistry 69 (2004) 4577–4585; doi:10.1021/jo035830k

data_4021011
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H26 O2'
_chemical_formula_weight         418.50
_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                102.52(5)
_cell_angle_beta                 102.51(3)
_cell_angle_gamma                88.01(4)
_cell_formula_units_Z            2
_cell_length_a                   10.810(2)
_cell_length_b                   12.26(1)
_cell_length_c                   8.886(4)
_cell_measurement_temperature    298
_cell_volume                     1122(1)
_exptl_crystal_density_diffrn    1.238
_refine_ls_R_factor_obs          0.048
_refine_ls_wR_factor_obs         0.052
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 32 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'riclinic'' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4021011
Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima; Journal of Organic Chemistry 69 (2004) 4577–4585; doi:10.1021/jo035830k

data_4021012
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H26 O2'
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.232(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2418(8)
_cell_length_b                   8.2652(4)
_cell_length_c                   17.7642(9)
_cell_measurement_temperature    296.2
_cell_volume                     2231.8(2)
_exptl_crystal_density_diffrn    1.246
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4021012
Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima; Journal of Organic Chemistry 69 (2004) 4577–4585; doi:10.1021/jo035830k

data_4021013
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H26 O2'
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.53
_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                90.212(8)
_cell_angle_beta                 99.919(4)
_cell_angle_gamma                83.632(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2179(2)
_cell_length_b                   11.0564(7)
_cell_length_c                   10.151(1)
_cell_measurement_temperature    296.2
_cell_volume                     1122.5(1)
_exptl_crystal_density_diffrn    1.238
_cod_database_code               4021013
Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima; Journal of Organic Chemistry 69 (2004) 4577–4585; doi:10.1021/jo035830k

data_4021014
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C27 H28 O2'
_chemical_formula_sum            'C27 H28 O2'
_chemical_formula_weight         384.52
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   37.811(3)
_cell_length_b                   37.811(3)
_cell_length_c                   8.1627(7)
_cell_measurement_temperature    293.1
_cell_volume                     10106.4(13)
_exptl_crystal_density_diffrn    1.137
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4021014
Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima; Journal of Organic Chemistry 69 (2004) 4577–4585; doi:10.1021/jo035830k

data_4021015
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C27 H28 O2 '
_chemical_formula_sum            'C27 H28 O2'
_chemical_formula_weight         384.52
_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                 118.871(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.574(3)
_cell_length_b                   8.6902(7)
_cell_length_c                   22.156(2)
_cell_measurement_temperature    296.2
_cell_volume                     4312.0(7)
_exptl_crystal_density_diffrn    1.185
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021015
Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima; Journal of Organic Chemistry 69 (2004) 4577–4585; doi:10.1021/jo035830k

data_4021016
_publ_section_title
;
 Mechanism of Novel Consecutive Rearrangements
 of Cyclobutene-Fused Diphenylhomobenzoquinones
 Catalyzed by Lewis Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4577
_journal_page_last               4585
_journal_paper_doi               10.1021/jo035830k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C27 H28 O2 '
_chemical_formula_sum            'C27 H28 O2'
_chemical_formula_weight         384.52
_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                97.55(1)
_cell_angle_beta                 106.09(1)
_cell_angle_gamma                86.019(4)
_cell_formula_units_Z            2
_cell_length_a                   9.719(1)
_cell_length_b                   12.4697(6)
_cell_length_c                   9.062(1)
_cell_measurement_temperature    223.2
_cell_volume                     1045.5(2)
_exptl_crystal_density_diffrn    1.221
_cod_database_code               4021016
A novel C~3v~-Symmetrical Calix[6](aza)cryptand with a Remarkably High and Selective Affinity for Small Ammoniums
Ulrich Darbost; Michel Giorgi; Olivia Reinaud; Ivan Jabin; Journal of Organic Chemistry 69 (2004) 4879–4884; doi:10.1021/jo035859o

data_4021017
_publ_section_title
;
 A novel C~3v~-Symmetrical Calix[6](aza)cryptand with a
 Remarkably High and Selective Affinity for Small Ammoniums
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4879
_journal_page_last               4884
_journal_paper_doi               10.1021/jo035859o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C81 H114 N4 O6, C14 H14 N7 O7'
_chemical_formula_sum            'C95 H128 N11 O13'
_chemical_formula_weight         1632.13
_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                92.048(2)
_cell_angle_beta                 96.881(2)
_cell_angle_gamma                112.039(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0412(3)
_cell_length_b                   16.4620(6)
_cell_length_c                   19.5672(7)
_cell_measurement_temperature    223(2)
_cell_volume                     4736.6(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.144
_refine_diff_density_rms         0.101
_cod_database_code               4021017
Design and Synthesis of a C~2~Symmetric Self-Complementary Hydrogen-Bonding Cleft Molecule Based on the Bicyclo[3.3.1]nonane and 4-Oxo-5-azaindole Framework. Formation of Channels and Inclusion Complexes in the Solid State
Sigitas Stončius; Eugenius Butkus; Albinas Žilinskas; Krister Larsson; Lars Öhrströrn; Ulf Berg; Kenneth Wärnmark; Journal of Organic Chemistry 69 (2004) 5196–5203; doi:10.1021/jo035869p

data_4021018
_publ_section_title
;
 Design and Synthesis of a C~2~Symmetric Self-Complementary
 Hydrogen-Bonding Cleft Molecule Based on the
 Bicyclo[3.3.1]nonane and 4-Oxo-5-azaindole Framework.
 Formation of Channels and Inclusion Complexes in the Solid State
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5196
_journal_page_last               5203
_journal_paper_doi               10.1021/jo035869p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C21 H18 N4 O2, (C3 H7 N O)2.5'
_chemical_formula_sum            'C28.5 H37 N6.5 O4.5'
_chemical_formula_weight         543.14
_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                80.63(2)
_cell_angle_beta                 73.94(2)
_cell_angle_gamma                80.70(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5265(2)
_cell_length_b                   11.831(3)
_cell_length_c                   13.775(3)
_cell_measurement_wavelength     0.886
_cell_volume                     1460.9(5)
_diffrn_ambient_temperature      210
_exptl_crystal_density_diffrn    1.235
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C28.50 H37 N6.50 O4.50'
_cod_database_code               4021018
Design and Synthesis of a C~2~Symmetric Self-Complementary Hydrogen-Bonding Cleft Molecule Based on the Bicyclo[3.3.1]nonane and 4-Oxo-5-azaindole Framework. Formation of Channels and Inclusion Complexes in the Solid State
Sigitas Stončius; Eugenius Butkus; Albinas Žilinskas; Krister Larsson; Lars Öhrströrn; Ulf Berg; Kenneth Wärnmark; Journal of Organic Chemistry 69 (2004) 5196–5203; doi:10.1021/jo035869p

data_4021019
_publ_section_title
;
 Design and Synthesis of a C~2~Symmetric Self-Complementary
 Hydrogen-Bonding Cleft Molecule Based on the
 Bicyclo[3.3.1]nonane and 4-Oxo-5-azaindole Framework.
 Formation of Channels and Inclusion Complexes in the Solid State
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5196
_journal_page_last               5203
_journal_paper_doi               10.1021/jo035869p
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration syn
_chemical_formula_moiety
;
2 (C21 H18 N4 O2), 4 (C2 H4 O2)
;
_chemical_formula_sum            'C50 H56 N8 O12'
_chemical_formula_weight         961.03
_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
_cell_angle_beta                 108.99(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.507(3)
_cell_length_b                   16.748(3)
_cell_length_c                   13.978(3)
_cell_measurement_wavelength     0.8797
_cell_volume                     2768.7(10)
_diffrn_ambient_temperature      210
_exptl_crystal_density_diffrn    1.153
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021019
N-Vinyl-2-oxazolidinones: Efficient Chiral Dienophiles for the [4 + 2]-Based de Novo Synthesis of New N-2-Deoxyglycosides
Catherine Gaulon; Robert Dhal; Teddy Chapin; Vincent Maisonneuve; Gilles Dujardin; Journal of Organic Chemistry 69 (2004) 4192–4202; doi:10.1021/jo040102y

data_4021020
_publ_section_title
;
 N-Vinyl-2-oxazolidinones: Efficient Chiral Dienophiles
 for the [4 + 2]-Based de Novo Synthesis of New N-2-Deoxyglycosides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4192
_journal_page_last               4202
_journal_paper_doi               10.1021/jo040102y
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C16 H19 N O5'
_chemical_formula_sum            'C16 H19 N O5'
_chemical_formula_weight         305.32
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   7.5579(14)
_cell_length_b                   9.8711(12)
_cell_length_c                   21.1313(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1576.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.286
_cod_database_code               4021020