LMucko/crystallography-open-database huggingface dataset:
Enhanced Photoluminescence from Group 14 Metalloles in Aggregated and Solid Solutions
Tracy, Henry J.; Mullin, Jerome L.; Klooster, Wim T.; Martin, James A.; Haug, Judith; Wallace, Scott; Rudloe, Isaac; Watts, Kimberly; Inorganic Chemistry 44 (2005) 2003–2011; doi:10.1021/ic049034o

data_4301021
_publ_section_title
;
 Enhanced Photoluminescence from Group 14 Metalloles in Aggregated and
 Solid Solutions
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2003
_journal_page_last               2011
_journal_paper_doi               10.1021/ic049034o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H30 Si'
_chemical_formula_weight         538.77
_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                100.23
_cell_angle_beta                 108.26
_cell_angle_gamma                77.05
_cell_formula_units_Z            2
_cell_length_a                   10.279
_cell_length_b                   16.529
_cell_length_c                   9.641
_cell_measurement_temperature    295(2)
_cell_volume                     1505.7
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    1.188
_cod_duplicate_entry             4308794
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_atom_site_thermal_displace_type' tag value
'Uij' was replaced with 'Uani' value 41 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'H30 C40 Si'
_cod_database_code               4301021
High-Frequency, High-Field EPR; Magnetic Susceptibility; and X-ray Studies on a Ferromagnetic Heterometallic Complex of Diethanolamine (H2L), [Cu4(NH3)4(HL)4][CdBr4]Br2·3dmf·H2O
Buvaylo, Elena A.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Jezierska, Julia; Brunel, Louis C.; Ozarowski, Andrew; Inorganic Chemistry 44 (2005) 206–216; doi:10.1021/ic049044p

data_4301023
_publ_section_title
;
 High-Frequency, High-Field EPR; Magnetic Susceptibility; and X-ray
 Studies on a Ferromagnetic Heterometallic Complex of Diethanolamine
 (H2L), [Cu4(NH3)4(HL)4][CdBr4]Br2&#x00B7;3dmf&#x00B7;H2O
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              206
_journal_page_last               216
_journal_paper_doi               10.1021/ic049044p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C25 H75 Br6 Cd Cu4 N11 O12'
_chemical_formula_weight         1567.96
_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                90.00000
_cell_angle_beta                 108.182(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.876(3)
_cell_length_b                   33.018(6)
_cell_length_c                   11.437(2)
_cell_measurement_temperature    150(2)
_cell_volume                     5337.1(17)
_exptl_crystal_density_diffrn    1.951
_cod_duplicate_entry             4308419
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25 H75 Br6 Cd1 Cu4 N11 O12'
_cod_database_code               4301023
Synthesis, Crystal Structure, and High-Precision High-Frequency and -Field Electron Paramagnetic Resonance Investigation of a Manganese(III) Complex: [Mn(dbm)2(py)2](ClO4)
Aromí, Guillem; Telser, Joshua; Ozarowski, Andrew; Brunel, Louis-Claude; Stoeckli-Evans, Helen-Margaret; Krzystek, J.; Inorganic Chemistry 44 (2005) 187–196; doi:10.1021/ic049180u

data_4301028
_publ_section_title
;
 Synthesis, Crystal Structure, and High-Precision High-Frequency and -Field
 Electron Paramagnetic Resonance Investigation of a Manganese(III) Complex:
 [Mn(dbm)2(py)2](ClO4)
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              187
_journal_page_last               196
_journal_paper_doi               10.1021/ic049180u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C40 H32 Mn N2 O4, (Cl O4)'
_chemical_formula_sum            'C40 H32 Cl Mn N2 O8'
_chemical_formula_weight         759.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.144(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2851(4)
_cell_length_b                   24.0826(9)
_cell_length_c                   17.9576(9)
_cell_measurement_temperature    153(2)
_cell_volume                     3527.0(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.429
_cod_duplicate_entry             4308420
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301028
Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham; Inorganic Chemistry 44 (2005) 232–241; doi:10.1021/ic049181m

data_4301029
_publ_section_title
;
 Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type
 Macrocyclic Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              232
_journal_page_last               241
_journal_paper_doi               10.1021/ic049181m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H44 Cl2 N6 Ni O10'
_chemical_formula_weight         1018.52
_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                 100.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.522(12)
_cell_length_b                   16.60(2)
_cell_length_c                   14.844(18)
_cell_measurement_temperature    110(2)
_cell_volume                     2310(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.464
_cod_duplicate_entry             4308421
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4301029
Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham; Inorganic Chemistry 44 (2005) 232–241; doi:10.1021/ic049181m

data_4301030
_publ_section_title
;
 Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type
 Macrocyclic Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              232
_journal_page_last               241
_journal_paper_doi               10.1021/ic049181m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H45 Cl2 N6 Ni2 O10'
_chemical_formula_weight         1437.65
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2115(4)
_cell_length_b                   10.2115(4)
_cell_length_c                   43.848(3)
_cell_measurement_temperature    110(2)
_cell_volume                     4572.3(4)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.566
_cod_duplicate_entry             4308422
_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_database_code               4301030
Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham; Inorganic Chemistry 44 (2005) 232–241; doi:10.1021/ic049181m

data_4301031
_publ_section_title
;
 Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type
 Macrocyclic Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              232
_journal_page_last               241
_journal_paper_doi               10.1021/ic049181m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H44 Cl2 N4 O12 Zn'
_chemical_formula_weight         1005.14
_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                 98.0270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3272(10)
_cell_length_b                   11.3083(8)
_cell_length_c                   15.0979(11)
_cell_measurement_temperature    110(2)
_cell_volume                     2253.1(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.482
_cod_duplicate_entry             4308423
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4301031
Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham; Inorganic Chemistry 44 (2005) 232–241; doi:10.1021/ic049181m

data_4301032
_publ_section_title
;
 Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type
 Macrocyclic Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              232
_journal_page_last               241
_journal_paper_doi               10.1021/ic049181m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H44 Cl2 Cu2 N6 O10'
_chemical_formula_weight         1086.89
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6972(8)
_cell_length_b                   10.4822(8)
_cell_length_c                   45.648(3)
_cell_measurement_temperature    110(2)
_cell_volume                     4640.1(6)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.556
_cod_duplicate_entry             4308424
_cod_database_code               4301032
Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham; Inorganic Chemistry 44 (2005) 232–241; doi:10.1021/ic049181m

data_4301033
_publ_section_title
;
 Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type
 Macrocyclic Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              232
_journal_page_last               241
_journal_paper_doi               10.1021/ic049181m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C68 H91 Cl4 Co4 N8 O30'
_chemical_formula_weight         1878.01
_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                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   16.970(5)
_cell_length_b                   19.821(5)
_cell_length_c                   23.093(5)
_cell_measurement_temperature    110(2)
_cell_volume                     7768(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.606
_cod_duplicate_entry             4308425
_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               4301033
Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham; Inorganic Chemistry 44 (2005) 232–241; doi:10.1021/ic049181m

data_4301034
_publ_section_title
;
 Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type
 Macrocyclic Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              232
_journal_page_last               241
_journal_paper_doi               10.1021/ic049181m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C34.5 H43.5 N6 O4.75 Pb S2'
_chemical_formula_weight         889.56
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                67.814(4)
_cell_angle_beta                 67.952(4)
_cell_angle_gamma                88.071(4)
_cell_formula_units_Z            2
_cell_length_a                   11.593(3)
_cell_length_b                   12.366(3)
_cell_length_c                   14.880(4)
_cell_measurement_temperature    110(2)
_cell_volume                     1816.3(8)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.627
_cod_duplicate_entry             4308426
_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        'C34.50 H43.50 N6 O4.75 Pb S2'
_cod_database_code               4301034
Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham; Inorganic Chemistry 44 (2005) 232–241; doi:10.1021/ic049181m

data_4301035
_publ_section_title
;
 Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type
 Macrocyclic Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              232
_journal_page_last               241
_journal_paper_doi               10.1021/ic049181m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C73.25 H67.88 N8.13 O3.5'
_chemical_formula_weight         1117.98
_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                 100.8200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7823(9)
_cell_length_b                   29.0273(19)
_cell_length_c                   16.1070(11)
_cell_measurement_temperature    110(2)
_cell_volume                     6329.3(7)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.173
_cod_duplicate_entry             4308427
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C73.25 H67.88 N8.13 O3.50'
_cod_database_code               4301035
Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham; Inorganic Chemistry 44 (2005) 232–241; doi:10.1021/ic049181m

data_4301036
_publ_section_title
;
 Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type
 Macrocyclic Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              232
_journal_page_last               241
_journal_paper_doi               10.1021/ic049181m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C34 H24 N2 O2'
_chemical_formula_weight         492.55
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.011(4)
_cell_length_b                   18.521(7)
_cell_length_c                   22.708(8)
_cell_measurement_temperature    110(2)
_cell_volume                     5052(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.295
_cod_duplicate_entry             4308428
_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               4301036
Studies of Bicarbonate Binding by Dinuclear and Mononuclear Ni(II) Complexes
Newell, Rachel; Appel, Aaron; DuBois, D. L.; Rakowski DuBois, Mary; Inorganic Chemistry 44 (2005) 365–373; doi:10.1021/ic049202c

data_4301037
_publ_section_title
;
 Studies of Bicarbonate Binding by Dinuclear and Mononuclear Ni(II) Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              365
_journal_page_last               373
_journal_paper_doi               10.1021/ic049202c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C73 H140 Cl4 N16 Ni4 O24'
_chemical_formula_weight         2002.65
_chemical_name_common            '[Ni2(o-xyl-DMC2)(CO3)](ClO4)2(C2H5)2O(CH3)2CO'
_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                80.5260(10)
_cell_angle_beta                 79.9220(10)
_cell_angle_gamma                83.1770(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4384(4)
_cell_length_b                   12.2522(7)
_cell_length_c                   22.1306(11)
_cell_measurement_temperature    143(2)
_cell_volume                     2212.5(2)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.503
_cod_duplicate_entry             4308429
_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               4301037