LMucko/crystallography-open-database huggingface dataset:
Facile synthesis and antifungal evaluation of hypervalent organoantimony(iii) and organobismuth(iii) thioates with tridentate C,N,C-coordinating ligands
Wang, Zixiu; Huang, Yan; Deng, Dandan; Li, Shan; Yu, Yimei; Ye, Yifei; Chen, Yi; Lei, Jian; Organic & Biomolecular Chemistry 22 (2024) 7164–7172; doi:10.1039/D4OB00702F

data_7160041
_publ_section_title
;
 Facile synthesis and antifungal evaluation of hypervalent
 organoantimony(iii) and organobismuth(iii) thioates with tridentate
 C,N,C-coordinating ligands
;
_journal_issue                   35
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              7164
_journal_page_last               7172
_journal_paper_doi               10.1039/D4OB00702F
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C24 H26 N S Sb'
_chemical_formula_weight         482.270
_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'
_audit_creation_date             2023-09-05
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI
svn.r6439)

;
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.386(3)
_cell_angle_beta                 112.313(3)
_cell_angle_gamma                90.028(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6728(3)
_cell_length_b                   10.3643(3)
_cell_length_c                   11.0212(2)
_cell_volume                     984.56(5)
_refine_ls_R_factor_all          0.121
_cod_data_source_file            d4ob00702f2.cif
_cod_data_source_block           sb0903
_cod_depositor_comments
'Adding full bibliography for 7160041--7160043.cif.'
_cod_original_cell_volume        984.6(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7160041
Facile synthesis and antifungal evaluation of hypervalent organoantimony(iii) and organobismuth(iii) thioates with tridentate C,N,C-coordinating ligands
Wang, Zixiu; Huang, Yan; Deng, Dandan; Li, Shan; Yu, Yimei; Ye, Yifei; Chen, Yi; Lei, Jian; Organic & Biomolecular Chemistry 22 (2024) 7164–7172; doi:10.1039/D4OB00702F

data_7160042
_publ_section_title
;
 Facile synthesis and antifungal evaluation of hypervalent
 organoantimony(iii) and organobismuth(iii) thioates with tridentate
 C,N,C-coordinating ligands
;
_journal_issue                   35
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              7164
_journal_page_last               7172
_journal_paper_doi               10.1039/D4OB00702F
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C28 H25 Bi Cl3 N S'
_chemical_formula_weight         722.880
_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'
_audit_creation_date             2023-11-22
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI
svn.r6439)

;
_audit_update_record
;
2024-03-03 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                92.032(2)
_cell_angle_beta                 100.634(3)
_cell_angle_gamma                108.806(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3272(4)
_cell_length_b                   11.2900(4)
_cell_length_c                   12.5870(3)
_cell_volume                     1358.24(8)
_refine_ls_R_factor_all          0.052
_cod_data_source_file            d4ob00702f2.cif
_cod_data_source_block           hy-1
_cod_depositor_comments
'Adding full bibliography for 7160041--7160043.cif.'
_cod_original_cell_volume        1358.2(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7160042
Study of the Influence of the Change from Methyl to Isopropyl Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group Symmetry of the 0-D Hydrogen-Bonded Moiety
Iwanek (nee Wilczkowska), Ewa M.; Gliński, Marek; Crystals 14 (2024) 642–; doi:10.3390/cryst14070642

data_1572291
_publ_section_title
;
 Study of the Influence of the Change from Methyl to Isopropyl
 Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group
 Symmetry of the 0-D Hydrogen-Bonded Moiety
;
_journal_issue                   7
_journal_name_full               Crystals
_journal_page_first              642
_journal_paper_doi               10.3390/cryst14070642
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C11 H16 O'
_chemical_formula_weight         164.240
_chemical_melting_point          71.500
_chemical_name_systematic
;
1-(2,4,6-trimethylphenyl)-1-ethanol

;
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_date             2024-07-04
_audit_creation_method           SHELXL-97
_audit_update_record             2024-07-04
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            18
_cell_length_a                   24.1786(5)
_cell_length_b                   24.1786(5)
_cell_length_c                   8.9518(2)
_cell_volume                     4532.14(17)
_refine_ls_R_factor_all          0.095
_cod_data_source_file            TMA_0407.cif
_cod_data_source_block           ak1
_cod_original_cell_volume        4532.1(2)
_cod_original_sg_symbol_Hall     -P_3
_cod_database_code               1572291
Study of the Influence of the Change from Methyl to Isopropyl Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group Symmetry of the 0-D Hydrogen-Bonded Moiety
Iwanek (nee Wilczkowska), Ewa M.; Gliński, Marek; Crystals 14 (2024) 642–; doi:10.3390/cryst14070642

data_1572292
_publ_section_title
;
 Study of the Influence of the Change from Methyl to Isopropyl
 Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group
 Symmetry of the 0-D Hydrogen-Bonded Moiety
;
_journal_issue                   7
_journal_name_full               Crystals
_journal_page_first              642
_journal_paper_doi               10.3390/cryst14070642
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C17 H28 O'
_chemical_formula_weight         248.390
_chemical_melting_point          91.000
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2024-07-04
_audit_creation_method           SHELXL-97
_audit_update_record             2024-07-04
_cell_angle_alpha                89.584(2)
_cell_angle_beta                 76.961(2)
_cell_angle_gamma                86.630(2)
_cell_formula_units_Z            8
_cell_length_a                   13.1947(3)
_cell_length_b                   13.6034(3)
_cell_length_c                   18.7383(6)
_cell_volume                     3270.94(15)
_refine_ls_R_factor_all          0.099
_cod_data_source_file            TIA_0407.cif
_cod_data_source_block           tn_r
_cod_original_cell_volume        3270.9(2)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               1572292
Study of the Influence of the Change from Methyl to Isopropyl Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group Symmetry of the 0-D Hydrogen-Bonded Moiety
Iwanek (nee Wilczkowska), Ewa M.; Gliński, Marek; Crystals 14 (2024) 642–; doi:10.3390/cryst14070642

data_1572293
_publ_section_title
;
 Study of the Influence of the Change from Methyl to Isopropyl
 Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group
 Symmetry of the 0-D Hydrogen-Bonded Moiety
;
_journal_issue                   7
_journal_name_full               Crystals
_journal_page_first              642
_journal_paper_doi               10.3390/cryst14070642
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C17 H26 O'
_chemical_formula_weight         246.380
_chemical_melting_point          84.000
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2024-07-04
_audit_creation_method           SHELXL-97
_audit_update_record             2024-07-04
_cell_angle_alpha                90.000
_cell_angle_beta                 93.11(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.921(1)
_cell_length_b                   20.420(4)
_cell_length_c                   13.500(3)
_cell_volume                     1629.8(6)
_refine_ls_R_factor_all          0.117
_cod_data_source_file            TIK_0407.cif
_cod_data_source_block           kap
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               1572293
Memristive properties and synaptic plasticity in substituted pyridinium iodobismuthates.
Abdi, Gisya; Mazur, Tomasz; Kowalewska, Ewelina; Sławek, Andrzej; Marzec, Mateusz; Szaciłowski, Konrad; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14610–14622; doi:10.1039/d4dt01946f

data_7716838
_publ_section_title
;
 Memristive properties and synaptic plasticity in substituted pyridinium
 iodobismuthates.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14610
_journal_page_last               14622
_journal_paper_doi               10.1039/d4dt01946f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C14 H22 Bi6 I0 N4'
_chemical_formula_weight         1500.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9971(6)
_cell_length_b                   20.3282(7)
_cell_length_c                   13.9362(4)
_cell_measurement_temperature    130(2)
_cell_volume                     5098.5(3)
_cod_data_source_file            d4dt01946f3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7716837--7716839.cif.'
_cod_database_code               7716838
_shelx_shelxl_version_number     2018/3
Memristive properties and synaptic plasticity in substituted pyridinium iodobismuthates.
Abdi, Gisya; Mazur, Tomasz; Kowalewska, Ewelina; Sławek, Andrzej; Marzec, Mateusz; Szaciłowski, Konrad; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14610–14622; doi:10.1039/d4dt01946f

data_7716839
_publ_section_title
;
 Memristive properties and synaptic plasticity in substituted pyridinium
 iodobismuthates.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14610
_journal_page_last               14622
_journal_paper_doi               10.1039/d4dt01946f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C19 H22 Bi2 I9 N2'
_chemical_formula_weight         1838.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.24430(10)
_cell_length_b                   10.64010(10)
_cell_length_c                   37.9400(3)
_cell_measurement_temperature    130(2)
_cell_volume                     3731.79(6)
_cod_data_source_file            d4dt01946f4.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7716837--7716839.cif.'
_cod_database_code               7716839
_shelx_shelxl_version_number     2018/3
Miyawakiite-(Y), Y4Fe2(Si8O20)(CO3)4(H2O)3, a new mineral from Suishoyama, Kawamata Town, Fukushima Prefecture, Japan
Daisuke Nishio-Hamane; Koichi Momma; Norimasa Shimobayashi; Masayuki Ohnishi; Toshinori Kobayashi; To be published  () –; doi:

data_3000563
_publ_section_title
;
 Miyawakiite-(Y), Y4Fe2(Si8O20)(CO3)4(H2O)3, a new mineral from
 Suishoyama, Kawamata Town, Fukushima Prefecture, Japan
;
_journal_name_full               'To be published'
_chemical_formula_sum            'C4 Ca0.25 Dy0.5 Fe1.5 K0.5 Mg0.5 O35 Si8 Y3.5'
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   17.53637(9)
_cell_length_b                   17.53637(9)
_cell_length_c                   9.55702(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2939.02(3)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.379
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0700
_cod_database_code               3000563
_cod_hold_until_date             2025-02-16
_cod_depositor_requested_release_date 2025-02-16
?
Gwilherm Nenert; To be published in Powder diffraction  () –; doi:

data_3000564
_publ_section_title
;
 ?
;
_journal_name_full               'To be published in Powder diffraction'
_chemical_formula_sum            'Cd O4 Rb V'
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.6169(10)
_cell_angle_gamma                90
_cell_length_a                   12.53677(16)
_cell_length_b                   5.82451(7)
_cell_length_c                   12.47733(17)
_cell_measurement_temperature    293
_cell_volume                     877.47(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54059
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_all         0.0563
_refine_ls_wR_factor_gt          0.0552
_cod_database_code               3000564
_cod_hold_until_date             2025-03-03
_cod_depositor_requested_release_date 2025-03-03
In-situ self-generated atmosphere synthesis and structure determination of MgSi(F,OH)6·2H2O
Nénert, Gwilherm; To be published  () –; doi:

data_3000565
_publ_section_title
;
 In-situ self-generated atmosphere synthesis and structure determination
 of MgSi(F,OH)6&#x00B7;2H2O
;
_journal_name_full               'To be published'
_chemical_formula_sum            'F3 H7 Mg O5 Si'
_chemical_name_common            MgSi(F,OH)6.2H2O
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 91.7077(2)
_cell_angle_gamma                90.000000
_cell_length_a                   4.9730(7)
_cell_length_b                   5.1637(7)
_cell_length_c                   10.44100(10)
_cell_volume                     268.00(5)
_cod_database_code               3000565
_cod_hold_until_date             2024-10-01
_cod_depositor_requested_release_date 2024-10-01
Lithium-ion-conducting glass-ceramics of a boron-containing alkali sodalite Li8B6Si6O24Cl2
Arima, H.; Tezuka, N.; Ishijima, M.; Kanamura, K.; Kajihara, K.; Journal of the Ceramic Society of Japan 131 (2023) 291–297; doi:10.2109/jcersj2.23024

data_1572505
_publ_section_title
;
 Lithium-ion-conducting glass-ceramics of a boron-containing alkali
 sodalite Li8B6Si6O24Cl2
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              291
_journal_page_last               297
_journal_paper_doi               10.2109/jcersj2.23024
_journal_volume                  131
_journal_year                    2023
_chemical_formula_sum            'B6 Cl2 Li8 O24 Si6'
_chemical_name_common            Li8B6Si6O24Cl2
_chemical_name_mineral           'alkali sodalite'
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   7.88560(10)
_cell_length_b                   7.88560(10)
_cell_length_c                   7.88560(10)
_cell_volume                     490.348(11)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li8B6Si6O24Cl2.cif
_cod_data_source_block           Li8B6Si6O24Cl2
_cod_original_cell_volume        490.347816
_cod_original_formula_sum        'Li8 B6 Si6 O24 Cl2'
_cod_database_code               1572505
Lithium-ion-conducting glass-ceramics of a boron-containing alkali sodalite Li8B6Si6O24Cl2
Arima, H.; Tezuka, N.; Ishijima, M.; Kanamura, K.; Kajihara, K.; Journal of the Ceramic Society of Japan 131 (2023) 291–297; doi:10.2109/jcersj2.23024

data_1572506
_publ_section_title
;
 Lithium-ion-conducting glass-ceramics of a boron-containing alkali
 sodalite Li8B6Si6O24Cl2
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              291
_journal_page_last               297
_journal_paper_doi               10.2109/jcersj2.23024
_journal_volume                  131
_journal_year                    2023
_chemical_formula_sum            'Li2 O3 Si'
_chemical_name_common            Li2SiO3i
_chemical_name_mineral           'lithium metasilicate'
_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                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   9.394(2)
_cell_length_b                   5.404(2)
_cell_length_c                   4.6490(10)
_cell_volume                     236.01(11)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li2SiO3.cif
_cod_data_source_block           Li2SiO3
_cod_original_cell_volume        236.007305
_cod_original_formula_sum        'Li2 Si O3'
_cod_database_code               1572506
Synthesis and structural characterization of gadolinium barium cobalt oxide Gd8Ba5Co4O21 with CoO5 square pyramids
Urushihara, D.; Maruyama, M.; Fukuda, K.; Asaka, T.; Journal of the Ceramic Society of Japan 132 (2024) 252–256; doi:10.2109/jcersj2.23200

data_1572507
_publ_section_title
;
 Synthesis and structural characterization of gadolinium barium cobalt
 oxide Gd8Ba5Co4O21 with CoO5 square pyramids
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              252
_journal_page_last               256
_journal_paper_doi               10.2109/jcersj2.23200
_journal_volume                  132
_journal_year                    2024
_chemical_formula_sum            'Ba5 Co4 Gd8 O21'
_chemical_name_common            Gd8Ba5Co4O21
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   13.8982(3)
_cell_length_b                   13.8982(3)
_cell_length_c                   5.76510(10)
_cell_volume                     1113.59(4)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Gd8Ba5Co4O21.cif
_cod_data_source_block           Gd8Ba5Co4O21
_cod_original_cell_volume        1113.586510
_cod_original_formula_sum        'Gd8 Ba5 Co4 O21'
_cod_database_code               1572507
JahnTeller effect in bilayer La1.4Sr1.6Mn0.9Co0.1O7
Matveeva, A.N.; Terentjev, K. Yu.; Orlova, V.; Bykov, A.A.; To be published in Russian Journal of Physical Chemistry B: Focus on Physics  () –; doi:

data_3000566
_publ_section_title
;
 JahnTeller effect in bilayer La1.4Sr1.6Mn0.9Co0.1O7
;
_journal_name_full
'To be published in Russian Journal of Physical Chemistry B: Focus on Physics'
_chemical_formula_sum            'Co0.1 La1.4 Mn0.9 O7 Sr1.6'
_chemical_name_mineral           'La1.4 Sr1.6 Mn0.9 Co0.1 O7'
_chemical_name_systematic        '(La1.4 Sr1.6) ((Mn0.9 Co0.1)2 O7)'
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.86389(11)
_cell_length_b                   3.86389(11)
_cell_length_c                   20.3620(7)
_cell_volume                     303.997(16)
_cod_database_code               3000566
_cod_hold_until_date             2025-03-17
_cod_depositor_requested_release_date 2025-03-17