LMucko/crystallography-open-database huggingface dataset:
1,5-Diamino-4-methyltetrazolium dinitramide
Thomas M. Klapoẗke; Peter Mayer; Axel Schulz; Jan J. Weigand; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0426692

data_4100629
_publ_section_title
;
1,5-Diamino-4-methyltetrazolium dinitramide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0426692
_journal_year                    2005
_chemical_formula_moiety         'C22 H33 N O W'
_chemical_formula_sum            'C22 H33 N O W'
_chemical_formula_weight         511.34
_chemical_name_common            'Complex 3'
_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                 131.682(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1618(3)
_cell_length_b                   13.0316(2)
_cell_length_c                   17.9373(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3868.93(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.756
_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               4100629
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100630
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C108 H84 Fe12 N12 O76 S12, O8'
_chemical_formula_sum            'C108 H84 Fe12 N12 O84 S12'
_chemical_formula_weight         3948.91
_chemical_name_common            IRMOP-50
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.6504(13)
_cell_length_b                   32.6504(13)
_cell_length_c                   32.6504(13)
_cell_measurement_temperature    258(2)
_cell_volume                     34807(2)
_diffrn_ambient_temperature      258(2)
_exptl_crystal_density_diffrn    0.766
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_Hall     F-423
_cod_database_code               4100630
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100631
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C108 H84 Fe12 N12 O76 S12'
_chemical_formula_sum            'C108 H84 Fe12 N12 O76 S12'
_chemical_formula_weight         3820.79
_chemical_name_common            IRMOP-50
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.6504(13)
_cell_length_b                   32.6504(13)
_cell_length_c                   32.6504(13)
_cell_measurement_temperature    258(2)
_cell_volume                     34807(2)
_diffrn_ambient_temperature      258(2)
_exptl_crystal_density_diffrn    0.729
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_Hall     F-423
_cod_database_code               4100631
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100632
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C212.50 H100 Fe12 N36.50 O90 S12'
_chemical_formula_sum            'C212.5 H100 Fe12 N36.5 O90 S12'
_chemical_formula_weight         5659.21
_chemical_name_common            IRMOP-51t
_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                75.1380(10)
_cell_angle_beta                 88.5680(10)
_cell_angle_gamma                63.7830(10)
_cell_formula_units_Z            2
_cell_length_a                   25.8626(9)
_cell_length_b                   26.8359(9)
_cell_length_c                   28.1926(10)
_cell_measurement_temperature    258(2)
_cell_volume                     16878.6(10)
_diffrn_ambient_temperature      258(2)
_exptl_crystal_density_diffrn    1.114
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

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        'C212.50 H100 Fe12 N36.50 O90 S12'
_cod_database_code               4100632
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100633
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C144 H100 Fe12 N12 O76 S12'
_chemical_formula_sum            'C144 H100 Fe12 N12 O76 S12'
_chemical_formula_weight         4269.28
_chemical_name_common            IRMOP-51t
_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                75.1380(10)
_cell_angle_beta                 88.5680(10)
_cell_angle_gamma                63.7830(10)
_cell_formula_units_Z            2
_cell_length_a                   25.8626(9)
_cell_length_b                   26.8359(9)
_cell_length_c                   28.1926(10)
_cell_measurement_temperature    258(2)
_cell_volume                     16878.6(10)
_diffrn_ambient_temperature      258(2)
_exptl_crystal_density_diffrn    0.840
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

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               4100633
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100634
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C150 H108 Fe12 N18 O76 S12'
_chemical_formula_sum            'C150 H108 Fe12 N18 O76 S12'
_chemical_formula_weight         4433.46
_chemical_name_common            IRMOF-51c
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.508(9)
_cell_length_b                   38.508(9)
_cell_length_c                   38.508(9)
_cell_measurement_temperature    153(2)
_cell_volume                     57102(24)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    0.516
_cod_database_code               4100634
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100635
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C144 H108 Fe12 N12 O76 S12'
_chemical_formula_sum            'C144 H108 Fe12 N12 O76 S12'
_chemical_formula_weight         4277.34
_chemical_name_common            IRMOF-51c
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.508(9)
_cell_length_b                   38.508(9)
_cell_length_c                   38.508(9)
_cell_measurement_temperature    153(2)
_cell_volume                     57101.8(231)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    0.498
_cod_database_code               4100635
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100636
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety
'C168 H132 Fe12 N12 O76 S12, 10(C5 N), 4(C2 N), 4(O2) 10(O)'
_chemical_formula_sum            'C226 H132 Fe12 N26 O94 S12'
_chemical_formula_weight         5770.50
_chemical_name_common            IRMOP-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                90.00
_cell_angle_beta                 120.182(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.730(4)
_cell_length_b                   22.671(2)
_cell_length_c                   41.328(4)
_cell_measurement_temperature    258(2)
_cell_volume                     35418(6)
_diffrn_ambient_temperature      258(2)
_exptl_crystal_density_diffrn    1.082
_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_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100636
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100637
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C168 H132 Fe12 N12 O76 S12'
_chemical_formula_sum            'C168 H132 Fe12 N12 O76 S12'
_chemical_formula_weight         4589.78
_chemical_name_common            IRMOP-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                90.00
_cell_angle_beta                 120.182(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.730(4)
_cell_length_b                   22.671(2)
_cell_length_c                   41.328(4)
_cell_measurement_temperature    258(2)
_cell_volume                     35418(6)
_diffrn_ambient_temperature      258(2)
_exptl_crystal_density_diffrn    0.861
_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_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100637
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100638
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C188.50 H132 Fe12 N13.50 O104.50 S12'
_chemical_formula_sum            'C188.5 H132 Fe12 N13.5 O104.5 S12'
_chemical_formula_weight         5313.12
_chemical_name_common            IRMOF-53
_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                75.847(2)
_cell_angle_beta                 75.264(2)
_cell_angle_gamma                60.155(2)
_cell_formula_units_Z            2
_cell_length_a                   31.642(3)
_cell_length_b                   31.762(3)
_cell_length_c                   31.830(3)
_cell_measurement_temperature    293(2)
_cell_volume                     26568(4)
_diffrn_ambient_temperature      258(2)
_exptl_crystal_density_diffrn    0.664
_cod_original_formula_sum        'C188.50 H132 Fe12 N13.50 O104.50 S12'
_cod_database_code               4100638
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100639
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C180 H132 Fe12 N12 O76 S12'
_chemical_formula_sum            'C180 H132 Fe12 N12 O76 S12'
_chemical_formula_weight         4734.02
_chemical_name_common            IRMOF53
_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                75.847(2)
_cell_angle_beta                 75.264(2)
_cell_angle_gamma                60.155(2)
_cell_formula_units_Z            2
_cell_length_a                   31.642(3)
_cell_length_b                   31.762(3)
_cell_length_c                   31.830(3)
_cell_measurement_temperature    293(2)
_cell_volume                     26568(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    0.592
_cod_database_code               4100639
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042802q

data_4100640
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C180 H120 Fe12 N16 O115 S12'
_chemical_formula_sum            'C180 H120 Fe12 N16 O115 S12'
_chemical_formula_weight         5401.84
_chemical_name_common            IRMOP-54
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8549(13)
_cell_length_b                   26.8549(13)
_cell_length_c                   40.9221(19)
_cell_measurement_temperature    258(2)
_cell_volume                     29512(2)
_diffrn_ambient_temperature      258(2)
_exptl_crystal_density_diffrn    1.216
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4100640
Nissinen Maija; Cametti Massimo; Dalla Cort Antonella; Rissanen Kari; Mandolini Luigi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042807n

data_4100641
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042807n
_journal_year                    2005
_chemical_formula_moiety         'C34 H26 N2 O6 U , C1 H4 O'
_chemical_formula_sum            'C35 H30 N2 O7 U'
_chemical_formula_weight         828.64
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5634(2)
_cell_length_b                   13.7333(4)
_cell_length_c                   22.4731(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2951.55(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.865
_cod_database_code               4100641
Recognition of Alkali Metal Halide Contact Ion Pairs by Uranyl‒Salophen Receptors Bearing Aromatic Sidearms. The Role of Cation‒π Interactions
Cametti, Massimo; Nissinen, Maija; Dalla Cort, Antonella; Mandolini, Luigi; Rissanen, Kari; Journal of the American Chemical Society 127 (2005) 3831–3837; doi:10.1021/ja042807n

data_4100642
_publ_section_title
;
 Recognition of Alkali Metal Halide Contact Ion Pairs by Uranyl--Salophen
 Receptors Bearing Aromatic Sidearms. The Role of Cation--\p Interactions
;
_journal_coden_ASTM              JACSAT
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3831
_journal_page_last               3837
_journal_paper_doi               10.1021/ja042807n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C34 H26 O6 N2 U , C2 H3 N'
_chemical_formula_sum            'C36 H29 N3 O6 U'
_chemical_formula_weight         837.65
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6034(1)
_cell_length_b                   13.3230(2)
_cell_length_c                   23.3439(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2986.76(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.863
_cod_depositor_comments
;
 Added full bibliography and corrected the author names.
 
 Antanas Vaitkus,
 2019-04-05
;
_cod_database_code               4100642