LMucko/crystallography-open-database huggingface dataset:
Investigating the Reaction of N-Carbobenzoxy-O-carbobenzoxy- hydroxylamine with Dimethyl Sulfoxide: Formation of S,S-Dimethyl-N-[(phenylmethoxy)- carbonyl]sulfoximine.
Ron W. Darbeau; Noe T. Alvarez; Gregory A. Trahan; Frank R. Fronczek; Journal of Organic Chemistry 70 (2005) 9599–9602; doi:10.1021/jo051158a

data_4020573
_publ_section_title
;
 Investigating the Reaction of
 N-Carbobenzoxy-O-carbobenzoxy- hydroxylamine with
 Dimethyl Sulfoxide: Formation of
 S,S-Dimethyl-N-[(phenylmethoxy)- carbonyl]sulfoximine.
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9599
_journal_page_last               9602
_journal_paper_doi               10.1021/jo051158a
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C10 H13 N O3 S'
_chemical_formula_sum            'C10 H13 N O3 S'
_chemical_formula_weight         227.27
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.932(2)
_cell_length_b                   12.608(4)
_cell_length_c                   8.663(2)
_cell_measurement_temperature    110
_cell_volume                     1084.8(5)
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    1.392
_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               4020573
Synthesis of New Chiral 6-Carbonyl 2,3,8,8a-Tetrahydro-7H-oxazolo[3,2-a]pyridines
Romain Noël; Corinne Vanucci-Bacqué; Marie-Claude Fargeau-Bellassoued; Gérard Lhommet; Journal of Organic Chemistry 70 (2005) 9044–9047; doi:10.1021/jo051192p

data_4020574
_publ_section_title
;
 Synthesis of New Chiral 6-Carbonyl
 2,3,8,8a-Tetrahydro-7H-oxazolo[3,2-a]pyridines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9044
_journal_page_last               9047
_journal_paper_doi               10.1021/jo051192p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H21 N1 O3'
_chemical_formula_sum            'C18 H21 N O3'
_chemical_formula_weight         287.36
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9101(4)
_cell_length_b                   14.4928(14)
_cell_length_c                   17.659(2)
_cell_measurement_temperature    295
_cell_volume                     1512.6(2)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.262
_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_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C18 H21 N1 O3'
_cod_database_code               4020574
Synthesis of New Chiral 6-Carbonyl 2,3,8,8a-Tetrahydro-7H-oxazolo[3,2-a]pyridines
Romain Noël; Corinne Vanucci-Bacqué; Marie-Claude Fargeau-Bellassoued; Gérard Lhommet; Journal of Organic Chemistry 70 (2005) 9044–9047; doi:10.1021/jo051192p

data_4020575
_publ_section_title
;
 Synthesis of New Chiral 6-Carbonyl
 2,3,8,8a-Tetrahydro-7H-oxazolo[3,2-a]pyridines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9044
_journal_page_last               9047
_journal_paper_doi               10.1021/jo051192p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C16 H19 N1 O2'
_chemical_formula_sum            'C16 H19 N O2'
_chemical_formula_weight         257.33
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.037(2)
_cell_length_b                   7.533(2)
_cell_length_c                   30.403(5)
_cell_measurement_temperature    295
_cell_volume                     1382.6(6)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.236
_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_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C16 H19 N1 O2'
_cod_database_code               4020575
Synthesis of New Chiral 6-Carbonyl 2,3,8,8a-Tetrahydro-7H-oxazolo[3,2-a]pyridines
Romain Noël; Corinne Vanucci-Bacqué; Marie-Claude Fargeau-Bellassoued; Gérard Lhommet; Journal of Organic Chemistry 70 (2005) 9044–9047; doi:10.1021/jo051192p

data_4020576
_publ_section_title
;
 Synthesis of New Chiral 6-Carbonyl
 2,3,8,8a-Tetrahydro-7H-oxazolo[3,2-a]pyridines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9044
_journal_page_last               9047
_journal_paper_doi               10.1021/jo051192p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C17 H21 N1 O2'
_chemical_formula_sum            'C17 H21 N O2'
_chemical_formula_weight         271.36
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9659(14)
_cell_length_b                   10.1397(15)
_cell_length_c                   18.360(4)
_cell_measurement_temperature    295
_cell_volume                     1483.0(5)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.215
_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        'C17 H21 N1 O2'
_cod_database_code               4020576
Bis(phosphine Imide)s: Easily Tunable Organic Electron Donors
Vanina V. Guidi; Zhou Jin; Devin Busse; William B. Euler; Brett L. Lucht; Journal of Organic Chemistry 70 (2005) 7737–7743; doi:10.1021/jo051196u

data_4020577
_publ_section_title
;
 Bis(phosphine Imide)s: Easily Tunable Organic Electron Donors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7737
_journal_page_last               7743
_journal_paper_doi               10.1021/jo051196u
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C60 H58 N2 O6 P2'
_chemical_formula_weight         965.02
_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                80.6686(15)
_cell_angle_beta                 78.7828(16)
_cell_angle_gamma                84.5341(15)
_cell_formula_units_Z            1
_cell_length_a                   9.8995(3)
_cell_length_b                   10.8708(4)
_cell_length_c                   12.4037(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1289.20(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.243
_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               4020577
Three-Dimensional Four-Connecting Organic Scaffolds with a Twist: Synthesis and Self-Assembly
Jarugu Narasimha Moorthy; Ramalingam Natarajan; Paloth Venugopalan; Journal of Organic Chemistry 70 (2005) 8568–8571; doi:10.1021/jo051205z

data_4020578
_publ_section_title
;
 Three-Dimensional Four-Connecting Organic Scaffolds
 with a Twist: Synthesis and Self-Assembly
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8568
_journal_page_last               8571
_journal_paper_doi               10.1021/jo051205z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C44 H44 O5'
_chemical_formula_weight         652
_chemical_melting_point          240
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.418(5)
_cell_length_b                   6.2412(12)
_cell_length_c                   12.466(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1977.6(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.174
_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        'C42 H38 O4, C2 H6 O'
_cod_database_code               4020578
Three-Dimensional Four-Connecting Organic Scaffolds with a Twist: Synthesis and Self-Assembly
Jarugu Narasimha Moorthy; Ramalingam Natarajan; Paloth Venugopalan; Journal of Organic Chemistry 70 (2005) 8568–8571; doi:10.1021/jo051205z

data_4020579
_publ_section_title
;
 Three-Dimensional Four-Connecting Organic Scaffolds
 with a Twist: Synthesis and Self-Assembly
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8568
_journal_page_last               8571
_journal_paper_doi               10.1021/jo051205z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C56 H42 O15 S5'
_chemical_formula_weight         1115.20
_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                   13.5422(14)
_cell_length_b                   28.132(3)
_cell_length_c                   31.458(3)
_cell_measurement_temperature    100(2)
_cell_volume                     11985(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.236
_cod_database_code               4020579
Transition-Metal-Mediated Cascade Reactions: The Water-Accelerated Carboalumination-Claisen Rearrangement-Carbonyl Addition Reaction
Peter Wipf; David L. Waller; Jonathan T. Reeves; Journal of Organic Chemistry 70 (2005) 8096–8102; doi:10.1021/jo051211v

data_4020580
_publ_section_title
;
 Transition-Metal-Mediated Cascade Reactions:
 The Water-Accelerated Carboalumination-Claisen
 Rearrangement-Carbonyl Addition Reaction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8096
_journal_page_last               8102
_journal_paper_doi               10.1021/jo051211v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C28 H27 Br O3'
_chemical_formula_weight         491.41
_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                 95.9190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.5495(14)
_cell_length_b                   7.4365(4)
_cell_length_c                   11.4908(6)
_cell_measurement_temperature    298(2)
_cell_volume                     2341.6(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      0
_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               4020580
α-Nitro Ketone Synthesis Using N-Acylbenzotriazoles
Alan R. Katritzky; Ashraf A. A. Abdel-Fattah; Anna V. Gromova; Rachel Witek; Peter J. Steel; Journal of Organic Chemistry 70 (2005) 9211–9214; doi:10.1021/jo051231x

data_4020581
_publ_section_title
;
 \a-Nitro Ketone Synthesis Using N-Acylbenzotriazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9211
_journal_page_last               9214
_journal_paper_doi               10.1021/jo051231x
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C11 H13 N O3'
_chemical_formula_sum            'C11 H13 N O3'
_chemical_formula_weight         207.22
_chemical_name_common            9d
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n 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                   18.052(3)
_cell_length_b                   5.7905(9)
_cell_length_c                   10.1108(17)
_cell_measurement_temperature    93(2)
_cell_volume                     1056.9(3)
_diffrn_ambient_temperature      93(2)
_exptl_crystal_density_diffrn    1.302
_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               4020581
Solid-State Reaction Mechanisms in Monomer-Dimer Interconversions of p-Bromonitrosobenzene. Single-Crystal-to-Single-Crystal Photodissociation and Formation of New Non-van der Waals Close Contacts
Ivan Halasz; Ernest Meštrović; Helena Čičak; Zlatko Mihalić; Hrvoj Vančik; Journal of Organic Chemistry 70 (2005) 8461–8467; doi:10.1021/jo051236u

data_4020582
_publ_section_title
;
 Solid-State Reaction Mechanisms in Monomer-Dimer
 Interconversions of p-Bromonitrosobenzene.
 Single-Crystal-to-Single-Crystal Photodissociation and
 Formation of New Non-van der Waals Close Contacts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8461
_journal_page_last               8467
_journal_paper_doi               10.1021/jo051236u
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C12 H8 Br2 N2 O2'
_chemical_formula_sum            'C12 H8 Br2 N2 O2'
_chemical_formula_weight         372.02
_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                 104.416(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.763(2)
_cell_length_b                   3.8089(7)
_cell_length_c                   12.881(2)
_cell_measurement_temperature    100(1)
_cell_volume                     606.48(19)
_diffrn_ambient_temperature      100(1)
_exptl_crystal_density_diffrn    2.037
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4020582
Solid-State Reaction Mechanisms in Monomer-Dimer Interconversions of p-Bromonitrosobenzene. Single-Crystal-to-Single-Crystal Photodissociation and Formation of New Non-van der Waals Close Contacts
Ivan Halasz; Ernest Meštrović; Helena Čičak; Zlatko Mihalić; Hrvoj Vančik; Journal of Organic Chemistry 70 (2005) 8461–8467; doi:10.1021/jo051236u

data_4020583
_publ_section_title
;
 Solid-State Reaction Mechanisms in Monomer-Dimer
 Interconversions of p-Bromonitrosobenzene.
 Single-Crystal-to-Single-Crystal Photodissociation and
 Formation of New Non-van der Waals Close Contacts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8461
_journal_page_last               8467
_journal_paper_doi               10.1021/jo051236u
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C6 H4 Br N O'
_chemical_formula_sum            'C6 H4 Br N O'
_chemical_formula_weight         186.01
_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                 104.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.436(3)
_cell_length_b                   3.8375(12)
_cell_length_c                   12.878(4)
_cell_measurement_temperature    100(1)
_cell_volume                     307.7(2)
_diffrn_ambient_temperature      100(1)
_exptl_crystal_density_diffrn    2.008
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020583
Arylsulfonate-Based Nucleophile Assisting Leaving Groups
Salvatore D. Lepore; Anjan K. Bhunia; Pamela Cohn; Journal of Organic Chemistry 70 (2005) 8117–8121; doi:10.1021/jo051241y

data_4020584
_publ_section_title
;
 Arylsulfonate-Based Nucleophile Assisting Leaving Groups
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8117
_journal_page_last               8121
_journal_paper_doi               10.1021/jo051241y
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C28 H38 Na2 O16 S2'
_chemical_formula_sum            'C28 H38 Na2 O16 S2'
_chemical_formula_weight         740.68
_chemical_name_common            'Na dimer'
_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                89.384(2)
_cell_angle_beta                 73.2650(10)
_cell_angle_gamma                89.8380(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3940(7)
_cell_length_b                   11.7905(9)
_cell_length_c                   15.6033(13)
_cell_measurement_temperature    193(2)
_cell_volume                     1654.9(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.486
_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               4020584
Internally Solvated Cyclopentadienyllithium Compounds: Structural Integrity of the Cp^-^Li^+^ Moiety. NMR, Dynamics, X-ray Crystallography, and Calculations
Gideon Fraenkel; Xiao Chen; Albert Chow; Judith C. Gallucci; Hua Liu; Journal of Organic Chemistry 70 (2005) 9131–9138; doi:10.1021/jo0512507

data_4020585
_publ_section_title
;
 Internally Solvated Cyclopentadienyllithium Compounds:
 Structural Integrity of the Cp^-^Li^+^ Moiety.
 NMR, Dynamics, X-ray Crystallography, and Calculations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9131
_journal_page_last               9138
_journal_paper_doi               10.1021/jo0512507
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C14 H24 Li1 N1 O2'
_chemical_formula_sum            'C14 H24 Li N O2'
_chemical_formula_weight         245.28
_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                89.590(10)
_cell_angle_beta                 81.610(10)
_cell_angle_gamma                74.160(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8020(10)
_cell_length_b                   8.305(2)
_cell_length_c                   11.828(3)
_cell_measurement_temperature    200(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     729.0(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.117
_cod_database_code               4020585