LMucko/crystallography-open-database huggingface dataset:
Highly Stable Cyclic Dimers Based on Noncovalent Interactions
H. Hailes; Abil Aliev; Peter N. Horton; M. Hursthouse; Valerie G. H. Lafitte; Chemical Communications  (2006) –; doi:10.1039/b600459h

data_7101034
_publ_section_title
;
Highly Stable Cyclic Dimers Based on Noncovalent
Interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b600459h
_journal_year                    2006
_chemical_formula_sum            'C34 H52 N10 O12'
_chemical_formula_weight         792.86
_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                   20.776(5)
_cell_length_b                   21.001(7)
_cell_length_c                   19.800(4)
_cell_measurement_temperature    120(2)
_cell_volume                     8639(4)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.219
_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               7101034
Facile Interconversion of Dinuclear Double Helicates and Side-by-Side Species: A Reprogrammable Ligand with Potential Sensor Applications.
Craig Rice; Georgios Bokolinis; Lindsay P. Harding; J. Jeffery; Neil McLay; T. Riis-Johannessen; Chemical Communications  (2006) –; doi:10.1039/b600597g

data_7101035
_publ_section_title
;
Facile Interconversion of Dinuclear Double Helicates
and Side-by-Side Species: A Reprogrammable Ligand with Potential Sensor
Applications.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b600597g
_journal_year                    2006
_chemical_formula_sum            'C104 H100 B2 Cu2 N8 O12 S2'
_chemical_formula_weight         1866.74
_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                 94.8080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3802(3)
_cell_length_b                   20.4058(4)
_cell_length_c                   37.9889(7)
_cell_measurement_temperature    100(2)
_cell_volume                     11108.2(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.116
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7101035
Facile Interconversion of Dinuclear Double Helicates and Side-by-Side Species: A Reprogrammable Ligand with Potential Sensor Applications.
Craig Rice; Georgios Bokolinis; Lindsay P. Harding; J. Jeffery; Neil McLay; T. Riis-Johannessen; Chemical Communications  (2006) –; doi:10.1039/b600597g

data_7101036
_publ_section_title
;
Facile Interconversion of Dinuclear Double Helicates
and Side-by-Side Species: A Reprogrammable Ligand with Potential Sensor
Applications.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b600597g
_journal_year                    2006
_chemical_formula_sum            'C70 H84 Ba2 Cl6 Cu2 N12 O38 S2'
_chemical_formula_weight         2380.07
_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                86.496(2)
_cell_angle_beta                 88.891(2)
_cell_angle_gamma                66.515(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5874(7)
_cell_length_b                   12.9425(8)
_cell_length_c                   16.1980(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2223.8(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.777
_cod_database_code               7101036
Hydroxyl-Directed Dinitration of Carboxylate Ligands Mediated by Lead and Nickel Nitrates and Preparation of Pb/Ni Heterometallic Complexes under Hydrothermal Conditions
Xiaoju Li; Rong Cao; Zhengang Guo; Jian Lu; Chemical Communications  (2006) –; doi:10.1039/b600684a

data_7101037
_publ_section_title
;
Hydroxyl-Directed Dinitration of Carboxylate Ligands
Mediated by Lead and Nickel Nitrates
and Preparation of Pb/Ni Heterometallic Complexes
under Hydrothermal Conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b600684a
_journal_year                    2006
_chemical_formula_sum            'C16 H10 N4 Ni O26 Pb6'
_chemical_formula_weight         1976.13
_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                67.735(6)
_cell_angle_beta                 82.665(9)
_cell_angle_gamma                85.860(8)
_cell_formula_units_Z            1
_cell_length_a                   8.083(2)
_cell_length_b                   9.299(3)
_cell_length_c                   10.922(3)
_cell_measurement_temperature    293(2)
_cell_volume                     753.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.357
_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               7101037
Hydroxyl-Directed Dinitration of Carboxylate Ligands Mediated by Lead and Nickel Nitrates and Preparation of Pb/Ni Heterometallic Complexes under Hydrothermal Conditions
Xiaoju Li; Rong Cao; Zhengang Guo; Jian Lu; Chemical Communications  (2006) –; doi:10.1039/b600684a

data_7101038
_publ_section_title
;
Hydroxyl-Directed Dinitration of Carboxylate Ligands
Mediated by Lead and Nickel Nitrates
and Preparation of Pb/Ni Heterometallic Complexes
under Hydrothermal Conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b600684a
_journal_year                    2006
_chemical_formula_sum            'C7 H4.5 N2 O8.25 Pb'
_chemical_formula_weight         455.82
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.125(3)
_cell_length_b                   23.399(5)
_cell_length_c                   7.0102(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1988.8(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.045
_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_original_formula_sum        'C7 H4.50 N2 O8.25 Pb'
_cod_database_code               7101038
Hydroxyl-Directed Dinitration of Carboxylate Ligands Mediated by Lead and Nickel Nitrates and Preparation of Pb/Ni Heterometallic Complexes under Hydrothermal Conditions
Xiaoju Li; Rong Cao; Zhengang Guo; Jian Lu; Chemical Communications  (2006) –; doi:10.1039/b600684a

data_7101039
_publ_section_title
;
Hydroxyl-Directed Dinitration of Carboxylate Ligands
Mediated by Lead and Nickel Nitrates
and Preparation of Pb/Ni Heterometallic Complexes
under Hydrothermal Conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b600684a
_journal_year                    2006
_chemical_formula_sum            'C8 H6 N0 O6.5 Pb1.5'
_chemical_formula_weight         516.93
_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                 99.858(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.000(9)
_cell_length_b                   13.053(12)
_cell_length_c                   15.555(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2000(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    3.433
_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_original_formula_sum        'C8 H6 N0 O6.50 Pb1.50'
_cod_database_code               7101039
Microwave-assisted Synthesis of Anionic Metal-Organic Frameworks under Ionothermal Conditions
R. Morris; Zhuojia Lin; David S. Wragg; Chemical Communications  (2006) –; doi:10.1039/b600814c

data_7101040
_publ_section_title
;
Microwave-assisted Synthesis of Anionic Metal-Organic
Frameworks under Ionothermal Conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b600814c
_journal_year                    2006
_chemical_formula_sum            'C34 H34 N4 Ni3 O16'
_chemical_formula_weight         930.78
_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            4
_cell_length_a                   13.9666(8)
_cell_length_b                   15.9302(9)
_cell_length_c                   16.6479(9)
_cell_measurement_temperature    90(2)
_cell_volume                     3704.0(4)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.669
_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               7101040
; Chemical Communications  (2006) –; doi:10.1039/b601016d

data_7101041
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601016d
_journal_year                    2006
_chemical_formula_sum            'C100 H106 N4 O23 P4 S4'
_chemical_formula_weight         1984.01
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z             4
_cell_length_a                   22.1760(13)
_cell_length_b                   22.1760(13)
_cell_length_c                   21.437(2)
_cell_measurement_temperature    173(2)
_cell_volume                     10542.2(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.250
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 4/n'
_cod_database_code               7101041
A New Method for the Conversion of Allyl Alcohol into p-Allyl Species Promoted by Nucleophilic Interaction with a CO Ligand
Munetaka Akita; Christian Dubs; Akiko Inagaki; Toshiki Yamamoto; Chemical Communications  (2006) –; doi:10.1039/b601143h

data_7101042
_publ_section_title
;
A New Method for the Conversion of Allyl Alcohol into
p-Allyl Species Promoted by Nucleophilic Interaction with a CO Ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601143h
_journal_year                    2006
_chemical_formula_moiety         'C29 H25 Ir N O3 P '
_chemical_formula_sum            'C29 H25 Ir N O3 P'
_chemical_formula_weight         658.72
_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                 94.627(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4334(8)
_cell_length_b                   14.1368(9)
_cell_length_c                   16.992(1)
_cell_measurement_temperature    213
_cell_volume                     2498.0(3)
_diffrn_ambient_temperature      213
_exptl_crystal_density_diffrn    1.751
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C29 H25 Ir N O3 P '
_cod_database_code               7101042
; Chemical Communications  (2006) –; doi:10.1039/b601143h

data_7101043
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601143h
_journal_year                    2006
_chemical_formula_moiety         'C26 H26 B F4 Ir N O3 P '
_chemical_formula_sum            'C26 H26 B F4 Ir N O3 P'
_chemical_formula_weight         710.49
_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                 112.406(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.60(1)
_cell_length_b                   10.959(2)
_cell_length_c                   15.568(5)
_cell_measurement_temperature    213
_cell_volume                     5298(2)
_diffrn_ambient_temperature      213
_exptl_crystal_density_diffrn    1.781
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H26 B F4 Ir N O3 P '
_cod_database_code               7101043
; Chemical Communications  (2006) –; doi:10.1039/b601143h

data_7101044
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601143h
_journal_year                    2006
_chemical_formula_moiety         'C26 H28 B Cl2 F4 Ir N O2 P '
_chemical_formula_sum            'C26 H28 B Cl2 F4 Ir N O2 P'
_chemical_formula_weight         767.42
_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                91.706(5)
_cell_angle_beta                 103.789(3)
_cell_angle_gamma                91.982(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9562(9)
_cell_length_b                   11.5147(7)
_cell_length_c                   12.548(1)
_cell_measurement_temperature    213
_cell_volume                     1395.2(2)
_diffrn_ambient_temperature      213
_exptl_crystal_density_diffrn    1.827
_cod_original_formula_sum        'C26 H28 B Cl2 F4 Ir N O2 P '
_cod_database_code               7101044
Novel spin transition between S=5/2 and S=3/2 in highly saddled iron(III) porphyrin complexes at extremely low temperature
Yoshiki Ohgo; Yuya Chiba; Daisuke Hashizume; Mikio Nakamura; Tomoji Ozeki; Hidehiro Uekusa; Chemical Communications  (2006) –; doi:10.1039/b601412g

data_7101045
_publ_section_title
;
Novel spin transition between S=5/2 and S=3/2 in
highly saddled iron(III) porphyrin complexes at extremely low
temperature
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601412g
_journal_year                    2006
_chemical_formula_moiety         'C60 H62 Fe N4 O, Cl O4'
_chemical_formula_sum            'C60 H62 Cl Fe N4 O5'
_chemical_formula_weight         1010.44
_chemical_name_common            porphyrin
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4113(3)
_cell_length_b                   16.9296(4)
_cell_length_c                   21.1176(5)
_cell_measurement_temperature    110
_cell_volume                     5152.2(2)
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    1.303
_cod_original_formula_sum        'C60 H62 Fe N4 O5 Cl'
_cod_database_code               7101045
Novel spin transition between S=5/2 and S=3/2 in highly saddled iron(III) porphyrin complexes at extremely low temperature
Yoshiki Ohgo; Yuya Chiba; Daisuke Hashizume; Mikio Nakamura; Tomoji Ozeki; Hidehiro Uekusa; Chemical Communications  (2006) –; doi:10.1039/b601412g

data_7101046
_publ_section_title
;
Novel spin transition between S=5/2 and S=3/2 in
highly saddled iron(III) porphyrin complexes at extremely low
temperature
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601412g
_journal_year                    2006
_chemical_formula_moiety         'C84 H110 Fe N4 O, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C85 H112 Cl3 Fe N4 O5'
_chemical_formula_weight         1431.99
_chemical_name_common
;
2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetrakis (3,5-di-
tert-butylphenyl)porphyrinato-\k^4^N)iron(III) perchlorate
dichloromethane solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                68.533(7)
_cell_angle_beta                 79.192(9)
_cell_angle_gamma                83.227(9)
_cell_formula_units_Z            2
_cell_length_a                   15.160(4)
_cell_length_b                   15.846(4)
_cell_length_c                   18.698(5)
_cell_measurement_temperature    298
_cell_volume                     4100(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.160
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07
;
_cod_database_code               7101046
3-Dimensional Networks of Lanthanide 1,2,4-Triazolates: 3-infinite[Yb(Tz)3] and 3-infinite[Eu2(Tz)5(TzH)2], the First 4f Networks with Complete Nitrogen Coordination
Klaus Muller-Buschbaum; Yassin Mokaddem; Chemical Communications  (2006) –; doi:10.1039/b601450j

data_7101047
_publ_section_title
;
3-Dimensional Networks of Lanthanide 1,2,4-Triazolates:
3-infinite[Yb(Tz)3] and 3-infinite[Eu2(Tz)5(TzH)2], the First 4f Networks
with Complete Nitrogen Coordination
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601450j
_journal_year                    2006
_chemical_formula_moiety         '[Eu2(C2H2N3)5(C2H2N2NH)2]'
_chemical_formula_sum            'C14 H16 Eu2 N21'
_chemical_formula_weight         782.38
_chemical_melting_point          ?
_chemical_name_common
;
Pentakis-(1,2,4-triazolato)-bis-(1,2,4-triazole)-bis-
europium(II/III)
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   20.124(4)
_cell_length_b                   20.109(4)
_cell_length_c                   44.699(14)
_cell_measurement_temperature    170(2)
_cell_volume                     18089(8)
_diffrn_ambient_temperature      170(2)
_exptl_crystal_density_diffrn    2.292
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7101047
3-Dimensional Networks of Lanthanide 1,2,4-Triazolates: 3-infinite[Yb(Tz)3] and 3-infinite[Eu2(Tz)5(TzH)2], the First 4f Networks with Complete Nitrogen Coordination
Klaus Muller-Buschbaum; Yassin Mokaddem; Chemical Communications  (2006) –; doi:10.1039/b601450j

data_7101048
_publ_section_title
;
3-Dimensional Networks of Lanthanide 1,2,4-Triazolates:
3-infinite[Yb(Tz)3] and 3-infinite[Eu2(Tz)5(TzH)2], the First 4f Networks
with Complete Nitrogen Coordination
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601450j
_journal_year                    2006
_chemical_formula_moiety         '[Yb(C2H2N3)3]'
_chemical_formula_sum            'C6 H6 N9 Yb'
_chemical_formula_weight         377.24
_chemical_name_common            Tris-(1,2,4-triazolato)-ytterbium(iii)
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.788(2)
_cell_length_b                   6.788(2)
_cell_length_c                   6.788(2)
_cell_measurement_temperature    170(2)
_cell_volume                     312.77(16)
_diffrn_ambient_temperature      170(2)
_exptl_crystal_density_diffrn    2.003
_cod_database_code               7101048