LMucko/crystallography-open-database huggingface dataset:
A Reversible Polymorphic Phase Change Which Affects the Luminescence and Aurophilic Interactions in the Gold(I) Cluster Complex, [μ~3~-S(AuCNC~7~H~13~)~3~](SbF~6~)
Gussenhoven, Emily M.; Fettinger, James C.; Pham, David M.; Malwitz, Mark A.; Balch, Alan L.; Journal of the American Chemical Society 127 (2005) 10838–10839; doi:10.1021/ja052799q

data_4100531
_publ_section_title
;
 A Reversible Polymorphic Phase Change Which Affects the Luminescence and
 Aurophilic Interactions in the Gold(I) Cluster Complex,
 [\m~3~-S(AuCNC~7~H~13~)~3~](SbF~6~)
;
_journal_coden_ASTM              JACSAT
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10838
_journal_page_last               10839
_journal_paper_doi               10.1021/ja052799q
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C21 H33 Au3 N3 S, F6 P'
_chemical_formula_sum            'C21 H33 Au3 F6 N3 P S'
_chemical_formula_weight         1095.43
_chemical_name_common            2{[(\m3-S)(AuCNC6H11)3](PF6)}
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.636(5)
_cell_length_b                   25.020(9)
_cell_length_c                   15.322(5)
_cell_measurement_temperature    90(2)
_cell_volume                     5611(3)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    2.594
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-16

 Adding full bibliography. The middle initial for Mark A. Malwitz was
 changed from 'M.' to 'A.' as stated in the corrections (doi:
 10.1021/ja056393p).

 Antanas Vaitkus,
 2018-07-16

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 

 Corrected the order of data items in the the CITATION_AUTHOR loop
 and uniquified the _citation_author_ordinal data item values.
 
 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               4100531
A Reversible Polymorphic Phase Change Which Affects the Luminescence and Aurophilic Interactions in the Gold(I) Cluster Complex, [μ~3~-S(AuCNC~7~H~13~)~3~](SbF~6~)
Gussenhoven, Emily M.; Fettinger, James C.; Pham, David M.; Malwitz, Mark A.; Balch, Alan L.; Journal of the American Chemical Society 127 (2005) 10838–10839; doi:10.1021/ja052799q

data_4100532
_publ_section_title
;
 A Reversible Polymorphic Phase Change Which Affects the Luminescence and
 Aurophilic Interactions in the Gold(I) Cluster Complex,
 [\m~3~-S(AuCNC~7~H~13~)~3~](SbF~6~)
;
_journal_coden_ASTM              JACSAT
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10838
_journal_page_last               10839
_journal_paper_doi               10.1021/ja052799q
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C24 H39 Au3 N3 S, F6 Sb'
_chemical_formula_sum            'C24 H39 Au3 F6 N3 S Sb'
_chemical_formula_weight         1228.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1136(8)
_cell_length_b                   26.6130(14)
_cell_length_c                   15.9880(9)
_cell_measurement_temperature    190(2)
_cell_volume                     6430.7(6)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    2.537
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-16

 Adding full bibliography. The middle initial for Mark A. Malwitz was
 changed from 'M.' to 'A.' as stated in the corrections (doi:
 10.1021/ja056393p).

 Antanas Vaitkus,
 2018-07-16

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 

 Corrected the order of data items in the the CITATION_AUTHOR loop
 and uniquified the _citation_author_ordinal data item values.
 
 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               4100532
A Reversible Polymorphic Phase Change Which Affects the Luminescence and Aurophilic Interactions in the Gold(I) Cluster Complex, [μ~3~-S(AuCNC~7~H~13~)~3~](SbF~6~)
Gussenhoven, Emily M.; Fettinger, James C.; Pham, David M.; Malwitz, Mark A.; Balch, Alan L.; Journal of the American Chemical Society 127 (2005) 10838–10839; doi:10.1021/ja052799q

data_4100533
_publ_section_title
;
 A Reversible Polymorphic Phase Change Which Affects the Luminescence and
 Aurophilic Interactions in the Gold(I) Cluster Complex,
 [\m~3~-S(AuCNC~7~H~13~)~3~](SbF~6~)
;
_journal_coden_ASTM              JACSAT
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10838
_journal_page_last               10839
_journal_paper_doi               10.1021/ja052799q
_journal_volume                  127
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H39 Au3 N3 S, F6 Sb'
_chemical_formula_sum            'C24 H39 Au3 F6 N3 S Sb'
_chemical_formula_weight         1228.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1412(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.9353(11)
_cell_length_b                   15.7717(12)
_cell_length_c                   26.457(2)
_cell_measurement_temperature    90(2)
_cell_volume                     6231.0(8)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    2.619
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-16

 Adding full bibliography. The middle initial for Mark A. Malwitz was
 changed from 'M.' to 'A.' as stated in the corrections (doi:
 10.1021/ja056393p).

 Antanas Vaitkus,
 2018-07-16

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 

 Corrected the order of data items in the the CITATION_AUTHOR loop
 and uniquified the _citation_author_ordinal data item values.
 
 Antanas Vaitkus,
 2021-05-03
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100533
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052862b

data_4100534
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052862b
_journal_year                    2005
_chemical_formula_sum            'C22.5 H42 Cl N2 O P Ru'
_chemical_formula_weight         524.07
_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                 116.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.672(6)
_cell_length_b                   10.770(2)
_cell_length_c                   15.855(3)
_cell_measurement_temperature    120(2)
_cell_volume                     5006.2(16)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.391
_cod_duplicate_entry             4100452
_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        'C22.50 H42 Cl N2 O P Ru'
_cod_database_code               4100534
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0529337

data_4100535
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0529337
_journal_year                    2005
_chemical_formula_sum            'C50 H70 N8 O12 S4'
_chemical_formula_weight         1103.38
_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                108.138(3)
_cell_angle_beta                 98.883(3)
_cell_angle_gamma                106.553(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1218(16)
_cell_length_b                   17.502(3)
_cell_length_c                   18.760(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2917.5(8)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.256
_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               4100535
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0529337

data_4100536
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0529337
_journal_year                    2005
_chemical_formula_sum            'C34 H45 N7 O15 S3'
_chemical_formula_weight         887.95
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.028(8)
_cell_length_b                   7.6664(15)
_cell_length_c                   15.523(3)
_cell_measurement_temperature    273(2)
_cell_volume                     4615.9(16)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.278
_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'
_cod_database_code               4100536
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0529337

data_4100537
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0529337
_journal_year                    2005
_chemical_formula_sum            'C19 H30 N2 O6 S'
_chemical_formula_weight         414.51
_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                   8.6821(8)
_cell_length_b                   10.7405(10)
_cell_length_c                   24.115(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2248.7(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.224
_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               4100537
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052973a

data_4100538
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052973a
_journal_year                    2005
_chemical_formula_moiety         'C24 H51 N O2 P2 Ru Si2'
_chemical_formula_sum            'C24 H51 N O2 P2 Ru Si2'
_chemical_formula_weight         604.85
_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                   12.5240(19)
_cell_length_b                   15.788(2)
_cell_length_c                   30.928(5)
_cell_measurement_temperature    120(2)
_cell_volume                     6115.4(16)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.314
_cod_database_code               4100538
Hydride-Alkenycarbyne to Alkenylcarbene Transformation in Bisphosphine-Osmium Complexes
Bolaño, T.; Castarlenas, R.; Esteruelas, M. A.; Modrego, J.; Oñate, E.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053186g

data_4100539
_publ_section_title
;
Hydride-Alkenycarbyne to Alkenylcarbene Transformation in
Bisphosphine-Osmium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053186g
_journal_year                    2005
_chemical_formula_moiety         'C33 H58 O2 Os P2, B F4, B F4, C H2 Cl2'
_chemical_formula_sum            'C34 H60 B2 Cl2 F8 O2 Os P2'
_chemical_formula_weight         997.48
_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                 100.8100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3817(8)
_cell_length_b                   11.1746(7)
_cell_length_c                   30.4532(19)
_cell_measurement_temperature    100(2)
_cell_volume                     4138.7(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.601
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100539
Hydride-Alkenycarbyne to Alkenylcarbene Transformation in Bisphosphine-Osmium Complexes
Bolaño, T.; Castarlenas, R.; Esteruelas, M. A.; Modrego, J.; Oñate, E.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053186g

data_4100540
_publ_section_title
;
Hydride-Alkenycarbyne to Alkenylcarbene Transformation in
Bisphosphine-Osmium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053186g
_journal_year                    2005
_chemical_formula_moiety         'C39 H63 N3 Os P2, B F4, B F4'
_chemical_formula_sum            'C39 H63 B2 F8 N3 Os P2'
_chemical_formula_weight         999.68
_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                 92.074(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2946(17)
_cell_length_b                   10.9593(10)
_cell_length_c                   21.991(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4406.2(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.507
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100540
Hydride-Alkenycarbyne to Alkenylcarbene Transformation in Bisphosphine-Osmium Complexes
Bolaño, T.; Castarlenas, R.; Esteruelas, M. A.; Modrego, J.; Oñate, E.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053408a

data_4100541
_publ_section_title
;
Hydride-Alkenycarbyne to Alkenylcarbene Transformation in
Bisphosphine-Osmium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053408a
_journal_year                    2005
_chemical_formula_sum            'C36 H32 Fe N2 O4'
_chemical_formula_weight         612.49
_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                 111.1030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5144(7)
_cell_length_b                   20.9994(13)
_cell_length_c                   13.8029(8)
_cell_measurement_temperature    173(2)
_cell_volume                     2843.2(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.431
_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/n'
_cod_database_code               4100541
Novel Quasi-One-Dimensional Halogen-Bridged PtII-PtIV Mixed-Valence Compounds with Magnetic Counter-anions, {[Pt(en)2][PtX2(en)2]}3{(MX5)X3}2 12H2O (M=Co2+, Mn2+, and Fe2+; X=Cl- and Br-)
Mari Sasaki; Shinya Takaishi; Hitoshi Miyasaka; Ken-ichi Sugiura; Masahiro Yamashita; Journal of the American Chemical Society  (2005) –; doi:

data_4100542
_publ_section_title
;
Novel Quasi-One-Dimensional Halogen-Bridged
PtII-PtIV Mixed-Valence Compounds with Magnetic
Counter-anions, {[Pt(en)2][PtX2(en)2]}3{(MX5)X3}2 12H2O
(M=Co2+, Mn2+, and Fe2+; X=Cl- and Br-)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C6 H20 Br3 N4 Ni'
_chemical_formula_sum            'C6 H20 Br3 N4 Ni'
_chemical_formula_weight         446.66
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.35(3)
_cell_length_b                   5.110(7)
_cell_length_c                   6.988(10)
_cell_measurement_temperature    121.1
_cell_volume                     691.1(17)
_exptl_crystal_density_diffrn    2.146
_cod_database_code               4100542
Direct Observation of Real Disorder of Methyl Group of (R)-1,2-Diaminopropane Ligand in Quasi-1D Bromo-Bridged Ni(III) Complex by STM
Mari Sasaki; Shinya Takaishi; Hitoshi Miyasaka; Ken-ichi Sugiura; Masahiro Yamashita; Journal of the American Chemical Society  (2005) –; doi:

data_4100543
_publ_section_title
;
Direct Observation of Real Disorder of Methyl Group of
(R)-1,2-Diaminopropane Ligand in Quasi-1D Bromo-Bridged Ni(III) Complex by STM
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         '[Ni(bn)2Br]Br2'
_chemical_formula_sum            'C8 H28 Br3 N4 Ni'
_chemical_formula_weight         478.75
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.33(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.80(3)
_cell_length_b                   5.136(6)
_cell_length_c                   7.102(9)
_cell_measurement_temperature    121.1
_cell_volume                     744.0(16)
_exptl_crystal_density_diffrn    2.137
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C8 H28 Br3 N4 Ni '
_cod_database_code               4100543
; Journal of the American Chemical Society  (2005) –; doi:

data_4100544
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C12 H16 N2 O3'
_chemical_formula_sum            'C12 H16 N2 O3'
_chemical_formula_weight         236.27
_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                   5.6585(6)
_cell_length_b                   7.9422(8)
_cell_length_c                   26.129(3)
_cell_measurement_temperature    93(2)
_cell_volume                     1174.3(2)
_diffrn_ambient_temperature      93(2)
_exptl_crystal_density_diffrn    1.336
_cod_database_code               4100544