LMucko/crystallography-open-database huggingface dataset:
Palladium-Catalyzed Cyclocarbonylation Approach to Thiadiazafluorenones: A Correction.
Veltri, Lucia; Amuso, Roberta; Cuocci, Corrado; Vitale, Paola; Gabriele, Bartolo; The Journal of organic chemistry 84 (2019) 8743–8749; doi:10.1021/acs.joc.9b01043

data_4034104
_publ_section_title
;
 Palladium-Catalyzed Cyclocarbonylation Approach to Thiadiazafluorenones:
 A Correction.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8743
_journal_page_last               8749
_journal_paper_doi               10.1021/acs.joc.9b01043
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C13 H12 N2 O S'
_chemical_formula_sum            'C13 H12 N2 O S'
_chemical_formula_weight         244.317
_chemical_melting_point          406
_chemical_name_systematic        3-Ethyl-2-methyl-1-thia-4a,9-diazafluoren-4-one
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           Expo2014
_audit_update_record
;
2019-02-22 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.170(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   7.4456(4)
_cell_length_b                   18.9043(12)
_cell_length_c                   17.1999(10)
_cell_measurement_temperature    293
_cell_volume                     2420.9(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Empyrean, Malvern Panalytical'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_exptl_absorpt_coefficient_mu    2.241
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_pd_meas_2theta_range_max        59.980
_pd_meas_2theta_range_min        5.016
_pd_proc_ls_prof_R_factor        0.03563
_pd_proc_ls_prof_wR_expected     0.04903
_pd_proc_ls_prof_wR_factor       0.04834
_pd_proc_number_of_points        2115
_refine_ls_goodness_of_fit_all   0.98590
_refine_ls_number_parameters     156
_refine_ls_number_reflns         693
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.08488
_refine_ls_R_I_factor            0.06324
_refine_ls_wR_factor_gt          0.08488
_reflns_d_resolution_high        12.722
_reflns_d_resolution_low         1.542
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -10
_reflns_number_total             693
_cod_data_source_file            jo9b01043_si_001.cif
_cod_data_source_block           global
_cod_database_code               4034104
The first water-based synthesis of Ce(iv)-MOFs with saturated chiral and achiral C<sub>4</sub>-dicarboxylate linkers.
Jacobsen, Jannick; Achenbach, Bastian; Reinsch, Helge; Smolders, Simon; Lange, Florian-David; Friedrichs, Gernot; De Vos, Dirk; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8433–8441; doi:10.1039/c9dt01542f

data_7701747
_publ_section_title
;
 The first water-based synthesis of Ce(iv)-MOFs with saturated chiral and
 achiral C<sub>4</sub>-dicarboxylate linkers.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8433
_journal_page_last               8441
_journal_paper_doi               10.1039/c9dt01542f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C16 Ce6 O42.52'
_chemical_formula_weight         1713.20
_chemical_name_mineral           CAU-41
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_update_record
;
2019-04-09 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6027(3)
_cell_length_b                   12.6481(4)
_cell_length_c                   20.3238(5)
_cell_volume                     2725.50(13)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_cod_data_source_file            c9dt01542f2.cif
_cod_data_source_block           CAU41
_cod_original_sg_symbol_H-M      PNNM
_cod_database_code               7701747
The first water-based synthesis of Ce(iv)-MOFs with saturated chiral and achiral C<sub>4</sub>-dicarboxylate linkers.
Jacobsen, Jannick; Achenbach, Bastian; Reinsch, Helge; Smolders, Simon; Lange, Florian-David; Friedrichs, Gernot; De Vos, Dirk; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8433–8441; doi:10.1039/c9dt01542f

data_7701748
_publ_section_title
;
 The first water-based synthesis of Ce(iv)-MOFs with saturated chiral and
 achiral C<sub>4</sub>-dicarboxylate linkers.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8433
_journal_page_last               8441
_journal_paper_doi               10.1039/c9dt01542f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C32 Ce12 N2.48 O83.52'
_chemical_formula_weight         3436.82
_chemical_name_mineral           CAU-44
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_update_record
;
2019-04-09 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.6094(3)
_cell_length_b                   12.5145(4)
_cell_length_c                   20.4034(6)
_cell_volume                     2708.99(14)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_cod_data_source_file            c9dt01542f2.cif
_cod_data_source_block           CAU44
_cod_original_sg_symbol_H-M      PNNM
_cod_database_code               7701748
The first water-based synthesis of Ce(iv)-MOFs with saturated chiral and achiral C<sub>4</sub>-dicarboxylate linkers.
Jacobsen, Jannick; Achenbach, Bastian; Reinsch, Helge; Smolders, Simon; Lange, Florian-David; Friedrichs, Gernot; De Vos, Dirk; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8433–8441; doi:10.1039/c9dt01542f

data_7701749
_publ_section_title
;
 The first water-based synthesis of Ce(iv)-MOFs with saturated chiral and
 achiral C<sub>4</sub>-dicarboxylate linkers.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8433
_journal_page_last               8441
_journal_paper_doi               10.1039/c9dt01542f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C48 Ce12 N12 O102.2'
_chemical_formula_weight         4061.24
_chemical_name_mineral           Ce-UiO-66-Asp
_space_group_IT_number           201
_space_group_name_Hall           'P 2 2 3 -1n'
_space_group_name_H-M_alt        'P n -3 :1'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      201
_symmetry_space_group_name_Hall  'P 2 2 3 -1n'
_symmetry_space_group_name_H-M   'P n -3 :1'
_audit_update_record
;
2019-04-09 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.65148(16)
_cell_length_b                   18.65148(16)
_cell_length_c                   18.65148(16)
_cell_volume                     6488.43(10)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_cod_data_source_file            c9dt01542f2.cif
_cod_data_source_block           CeUiO66Asp
_cod_original_cell_volume        6488.43(17)
_cod_original_sg_symbol_H-M      PN-3:1
_cod_original_formula_sum        'C48 Ce12 N12 O102.20'
_cod_database_code               7701749
Synthesis of Benzylic Alcohols by C-H Oxidation.
Tanwar, Lalita; Börgel, Jonas; Ritter, Tobias; Journal of the American Chemical Society 141 (2019) 17983–17988; doi:10.1021/jacs.9b09496

data_4129074
_publ_section_title
;
 Synthesis of Benzylic Alcohols by C-H Oxidation.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17983
_journal_page_last               17988
_journal_paper_doi               10.1021/jacs.9b09496
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C20 H19 N O5'
_chemical_formula_sum            'C20 H19 N O5'
_chemical_formula_weight         353.36
_chemical_properties_physical    none
_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'
_audit_block_code                TAO-TA-532-01
_audit_creation_date             2019-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.480(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3601(7)
_cell_length_b                   5.8169(3)
_cell_length_c                   13.5193(9)
_cell_measurement_reflns_used    9228
_cell_volume                     852.11(9)
_cod_data_source_file            ja9b09496_si_003.cif
_cod_data_source_block           12656sadabs
_cod_depositor_comments
'Adding full bibliography for 4129074--4129075.cif.'
_cod_database_code               4129074
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2016/6
Synthesis of Benzylic Alcohols by C-H Oxidation.
Tanwar, Lalita; Börgel, Jonas; Ritter, Tobias; Journal of the American Chemical Society 141 (2019) 17983–17988; doi:10.1021/jacs.9b09496

data_4129075
_publ_section_title
;
 Synthesis of Benzylic Alcohols by C-H Oxidation.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17983
_journal_page_last               17988
_journal_paper_doi               10.1021/jacs.9b09496
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C18 H15 N O5'
_chemical_formula_sum            'C18 H15 N O5'
_chemical_formula_weight         325.31
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_audit_block_code                TAO-TA-454-02
_audit_creation_date             2019-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.8237(3)
_cell_length_b                   11.8237(3)
_cell_length_c                   19.0470(5)
_cell_measurement_reflns_used    9962
_cell_volume                     2306.03(10)
_cod_data_source_file            ja9b09496_si_001.cif
_cod_data_source_block           12510sadabs
_cod_depositor_comments
'Adding full bibliography for 4129074--4129075.cif.'
_cod_original_cell_volume        2306.02(13)
_cod_database_code               4129075
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2016/6
Discrete mononuclear and dinuclear compounds containing a MoO22+ core and 4-aminobenzhydrazone ligands: synthesis, structure and organic-solvent-free epoxidation activity
Cvijanović, Danijela; Pisk, Jana; Pavlović, Gordana; Šišak-Jung, Dubravka; Matković-Čalogović, Dubravka; Cindrić, Marina; Agustin, Dominique; Vrdoljak, Višnja; New Journal of Chemistry 43 (2019) 1791–; doi:10.1039/C8NJ04074E

data_7058980
_publ_section_title
;
 Discrete mononuclear and dinuclear compounds containing a MoO22+ core and
 4-aminobenzhydrazone ligands: synthesis, structure and
 organic-solvent-free epoxidation activity
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1791
_journal_paper_doi               10.1039/C8NJ04074E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C15 H13 Mo N3 O5'
_chemical_formula_weight         411.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2018-08-10 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 96.216(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.7159(7)
_cell_length_b                   11.8617(4)
_cell_length_c                   6.79719(17)
_cell_volume                     1500.12(9)
_pd_block_id                     2013-11-17T18:09|1_phase1|d||
_pd_phase_name
'from D:/2017_Cindric_Vrdoljak_projekt/vrdoljak/16031702_structure/'
_cod_data_source_file            c8nj04074e2.cif
_cod_data_source_block           1_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (68 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (100 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1500.13(6)
_cod_database_code               7058980
Discrete mononuclear and dinuclear compounds containing a MoO22+ core and 4-aminobenzhydrazone ligands: synthesis, structure and organic-solvent-free epoxidation activity
Cvijanović, Danijela; Pisk, Jana; Pavlović, Gordana; Šišak-Jung, Dubravka; Matković-Čalogović, Dubravka; Cindrić, Marina; Agustin, Dominique; Vrdoljak, Višnja; New Journal of Chemistry 43 (2019) 1791–; doi:10.1039/C8NJ04074E

data_7058983
_publ_section_title
;
 Discrete mononuclear and dinuclear compounds containing a MoO22+ core and
 4-aminobenzhydrazone ligands: synthesis, structure and
 organic-solvent-free epoxidation activity
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1791
_journal_paper_doi               10.1039/C8NJ04074E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C15 H13 Mo N3 O5'
_chemical_formula_weight         411.22
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2018-08-10 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 102.5581(19)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.7152(5)
_cell_length_b                   10.34234(23)
_cell_length_c                   16.08785(33)
_cell_volume                     3039.45(12)
_pd_block_id                     2013-11-17T18:32|STRUCT3_PRVIPUT_phase1|duda||
_pd_phase_name
'from D:/2017_Cindric_Vrdoljak_projekt/vrdoljak/20031705/C2c/Rietve'
_cod_data_source_file            c8nj04074e2.cif
_cod_data_source_block           STRUCT3_PRVIPUT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (68 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (102 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3039.44(8)
_cod_database_code               7058983
Two-Dimensional-Layered Perovskite ALaTa<sub>2</sub>O<sub>7</sub>:Bi<sup>3+</sup> (A = K and Na) Phosphors with Versatile Structures and Tunable Photoluminescence.
Zhou, Guojun; Jiang, Xingxing; Zhao, Jing; Molokeev, Maxim; Lin, Zheshuai; Liu, Quanlin; Xia, Zhiguo; ACS applied materials & interfaces 10 (2018) 24648–24655; doi:10.1021/acsami.8b08129

data_4515270
_publ_section_title
;
 Two-Dimensional-Layered Perovskite
 ALaTa<sub>2</sub>O<sub>7</sub>:Bi<sup>3+</sup> (A = K and Na) Phosphors
 with Versatile Structures and Tunable Photoluminescence.
;
_journal_issue                   29
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              24648
_journal_page_last               24655
_journal_paper_doi               10.1021/acsami.8b08129
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety
;
Bi0.02 La0.98 O7 Ta2, Rb
;
_chemical_formula_sum            'Bi0.02 La0.98 O7 Rb Ta2'
_chemical_formula_weight         699.68
_chemical_name_mineral
;
;
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.882342(57)
_cell_length_b                   3.882342(57)
_cell_length_c                   11.10258(24)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      59.9967253
_cell_measurement_theta_min      2.50578257
_cell_volume                     167.345(5)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    116.113
_exptl_crystal_density_diffrn    6.943
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        119.993451
_pd_meas_2theta_range_min        5.01156514
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        8.214
_pd_proc_ls_prof_wR_expected     6.065
_pd_proc_ls_prof_wR_factor       11.086
_pd_proc_number_of_points        8844.76042
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.828
_refine_ls_R_I_factor            1.72
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            am8b08129_si_004.cif
_cod_data_source_block           a
_cod_original_cell_volume        167.3445(61)
_cod_original_sg_symbol_Hall
;
-P 4 2
;
_cod_original_sg_symbol_H-M      P4/mmm
_cod_original_formula_sum
;
Bi0.02 La0.98 O7 Rb Ta2
;
_cod_database_code               4515270