LMucko/crystallography-open-database huggingface dataset:
Temperature induced phase transition of CaMn0.5Zr1.5(PO4)3 phosphate
Orlova, Maria; Perfler, Lukas; Tribus, Martina; Salnikov, Petr; Glorieux, Benoit; Orlova, Albina; Journal of Solid State Chemistry 235 (2016) 36–42; doi:10.1016/j.jssc.2015.12.014

data_1561593
_publ_section_title
;
 Temperature induced phase transition of CaMn0.5Zr1.5(PO4)3 phosphate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              36
_journal_page_last               42
_journal_paper_doi               10.1016/j.jssc.2015.12.014
_journal_volume                  235
_journal_year                    2016
_chemical_formula_sum            'Ca0.66 Mn0.33 O8 P2 Zr'
_chemical_formula_weight         325.748
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.2350(3)
_cell_length_b                   6.6281(3)
_cell_length_c                   14.4731(6)
_cell_measurement_temperature    298
_cell_volume                     598.12(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      283
_diffrn_radiation_type           X-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0100000
_pd_meas_2theta_range_max        112.84100
_pd_meas_2theta_range_min        8.05400
_pd_meas_number_of_points        11644
_pd_proc_2theta_range_inc        0.009001
_pd_proc_2theta_range_max        112.8558
_pd_proc_2theta_range_min        8.0688
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        8.4697
_pd_proc_ls_prof_wR_expected     9.5859
_pd_proc_ls_prof_wR_factor       11.3540
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     29
_refine_ls_number_reflns         549
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.8380
_cod_data_source_file            JSSC-2016-235-36.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        598.13(5)
_cod_original_sg_symbol_H-M      'P N M A'
_cod_original_formula_sum        'Ca0.66 Mn0.33 Zr P2 O8'
_cod_database_code               1561593
_pd_proc_ls_prof_cr_factor       19.8673
_pd_proc_ls_prof_cwr_factor      20.8475
_pd_proc_ls_prof_cwr_expected    17.6011
_pd_proc_ls_prof_chi2            1.4029
_pd_proc_ls_prof_echi2           1.4029
Thermal evolution of the crystal structure of the orthorhombic perovskite LaFeO3
Dixon, Charlotte A.L.; Kavanagh, Christopher M.; Knight, Kevin S.; Kockelmann, Winfried; Morrison, Finlay D.; Lightfoot, Philip; Journal of Solid State Chemistry 230 (2015) 337–342; doi:10.1016/j.jssc.2015.07.019

data_1561804
_publ_section_title
;
 Thermal evolution of the crystal structure of the orthorhombic perovskite
 LaFeO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              337
_journal_page_last               342
_journal_paper_doi               10.1016/j.jssc.2015.07.019
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'Fe La O3'
_chemical_formula_weight         242.75
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.56275(4)
_cell_length_b                   7.84160(6)
_cell_length_c                   5.54642(4)
_cell_measurement_temperature    50
_cell_volume                     241.940(3)
_computing_structure_refinement  GSAS
_pd_phase_name
'from C:/gsas/MyWork/Chris Kavanagh_LaFeO3HRPDbanks12 - Copy/25C/En'
_pd_proc_ls_prof_R_factor        0.0402
_pd_proc_ls_prof_wR_factor       0.0399
_refine_ls_goodness_of_fit_all   2.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            JSSC-2015-230-337.cif
_cod_data_source_block           LAFEO3PNMA
_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 built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (42 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (52 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        241.940(4)
_cod_database_code               1561804
Thermal evolution of the crystal structure of the orthorhombic perovskite LaFeO3
Dixon, Charlotte A.L.; Kavanagh, Christopher M.; Knight, Kevin S.; Kockelmann, Winfried; Morrison, Finlay D.; Lightfoot, Philip; Journal of Solid State Chemistry 230 (2015) 337–342; doi:10.1016/j.jssc.2015.07.019

data_1561805
_publ_section_title
;
 Thermal evolution of the crystal structure of the orthorhombic perovskite
 LaFeO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              337
_journal_page_last               342
_journal_paper_doi               10.1016/j.jssc.2015.07.019
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'Fe La O3'
_chemical_formula_weight         242.75
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.56489(5)
_cell_length_b                   7.85248(6)
_cell_length_c                   5.55497(4)
_cell_measurement_temperature    275
_cell_volume                     242.742(3)
_computing_structure_refinement  GSAS
_pd_phase_name
'from C:/gsas/MyWork/Chris Kavanagh_LaFeO3HRPDbanks12 - Copy/25C/En'
_pd_proc_ls_prof_R_factor        0.0392
_pd_proc_ls_prof_wR_factor       0.0383
_refine_ls_goodness_of_fit_all   2.50
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            JSSC-2015-230-337.cif
_cod_data_source_block           LAFEO3PNMA275K
_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 built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (42 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (52 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        242.742(4)
_cod_database_code               1561805
Thermal evolution of the crystal structure of the orthorhombic perovskite LaFeO3
Dixon, Charlotte A.L.; Kavanagh, Christopher M.; Knight, Kevin S.; Kockelmann, Winfried; Morrison, Finlay D.; Lightfoot, Philip; Journal of Solid State Chemistry 230 (2015) 337–342; doi:10.1016/j.jssc.2015.07.019

data_1561806
_publ_section_title
;
 Thermal evolution of the crystal structure of the orthorhombic perovskite
 LaFeO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              337
_journal_page_last               342
_journal_paper_doi               10.1016/j.jssc.2015.07.019
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'Fe La O3'
_chemical_formula_weight         242.75
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.58483(20)
_cell_length_b                   7.89328(30)
_cell_length_c                   5.58514(21)
_cell_measurement_temperature    775
_cell_volume                     246.208(16)
_computing_structure_refinement  GSAS
_pd_phase_name
'from C:/gsas/MyWork/LaFeO3GEM - Copyredone/502C/EntryWithCollCode1'
_pd_proc_ls_prof_R_factor        0.0302
_pd_proc_ls_prof_wR_factor       0.0350
_refine_ls_goodness_of_fit_all   1.88
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            JSSC-2015-230-337.cif
_cod_data_source_block           LAFEO3GEM502C
_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 built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (42 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (52 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        246.208(5)
_cod_database_code               1561806
Thermal evolution of the crystal structure of the orthorhombic perovskite LaFeO3
Dixon, Charlotte A.L.; Kavanagh, Christopher M.; Knight, Kevin S.; Kockelmann, Winfried; Morrison, Finlay D.; Lightfoot, Philip; Journal of Solid State Chemistry 230 (2015) 337–342; doi:10.1016/j.jssc.2015.07.019

data_1561807
_publ_section_title
;
 Thermal evolution of the crystal structure of the orthorhombic perovskite
 LaFeO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              337
_journal_page_last               342
_journal_paper_doi               10.1016/j.jssc.2015.07.019
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'Fe La O3'
_chemical_formula_weight         242.75
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.60478(22)
_cell_length_b                   7.9347(4)
_cell_length_c                   5.61850(24)
_cell_measurement_temperature    1210
_cell_volume                     249.867(19)
_computing_structure_refinement  GSAS
_pd_phase_name
'from C:/gsas/MyWork/LaFeO3GEM - Copyredone/502C/EntryWithCollCode1'
_pd_proc_ls_prof_R_factor        0.0309
_pd_proc_ls_prof_wR_factor       0.0372
_refine_ls_goodness_of_fit_all   1.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            JSSC-2015-230-337.cif
_cod_data_source_block           LAFEO3GEM937C_overall
_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 built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (42 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (52 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        249.868(6)
_cod_database_code               1561807
Thermal evolution of the crystal structure of the orthorhombic perovskite LaFeO3
Dixon, Charlotte A.L.; Kavanagh, Christopher M.; Knight, Kevin S.; Kockelmann, Winfried; Morrison, Finlay D.; Lightfoot, Philip; Journal of Solid State Chemistry 230 (2015) 337–342; doi:10.1016/j.jssc.2015.07.019

data_1561808
_publ_section_title
;
 Thermal evolution of the crystal structure of the orthorhombic perovskite
 LaFeO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              337
_journal_page_last               342
_journal_paper_doi               10.1016/j.jssc.2015.07.019
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'Fe La O3'
_chemical_formula_weight         242.75
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.62872(5)
_cell_length_b                   5.62872
_cell_length_c                   13.68283(17)
_cell_measurement_temperature    1270
_cell_volume                     375.427(6)
_computing_structure_refinement  GSAS
_pd_phase_name
'from C:/gsas/MyWork/LaFeO3GEM - Copy/1011C/R3C-H.cif'
_pd_proc_ls_prof_R_factor        0.0221
_pd_proc_ls_prof_wR_factor       0.0253
_refine_ls_goodness_of_fit_all   1.36
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            JSSC-2015-230-337.cif
_cod_data_source_block           LAFEO3GEM997C
_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 built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (21 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (46 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        375.427(8)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1561808
Structural and electronic investigations of PbTa4O11 and BiTa7O19 constructed from α-U3O8 types of layers
Boltersdorf, Jonathan; Maggard, Paul A.; Journal of Solid State Chemistry 229 (2015) 310–321; doi:10.1016/j.jssc.2015.06.019

data_1561859
_publ_section_title
;
 Structural and electronic investigations of PbTa4O11 and BiTa7O19
 constructed from \a-U3O8 types of layers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              310
_journal_page_last               321
_journal_paper_doi               10.1016/j.jssc.2015.06.019
_journal_volume                  229
_journal_year                    2015
_chemical_formula_sum            'Bi O19 Ta7'
_chemical_formula_weight         1779.60
_space_group_IT_number           188
_space_group_name_Hall           'P -6c 2'
_space_group_name_H-M_alt        'P -6 c 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6 c 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   6.219769(17)
_cell_length_b                   6.219769
_cell_length_c                   20.02981(9)
_cell_volume                     671.052(4)
_computing_structure_refinement  GSAS
_pd_phase_name                   BiTa7O19.cif
_refine_ls_goodness_of_fit_all   1.94
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            JSSC-2015-229-310.cif
_cod_data_source_block           BITA7O19_P6-C2
_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 built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (56 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (711 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        671.0520(30)
_cod_database_code               1561859
Structural and electronic investigations of PbTa4O11 and BiTa7O19 constructed from α-U3O8 types of layers
Boltersdorf, Jonathan; Maggard, Paul A.; Journal of Solid State Chemistry 229 (2015) 310–321; doi:10.1016/j.jssc.2015.06.019

data_1561860
_publ_section_title
;
 Structural and electronic investigations of PbTa4O11 and BiTa7O19
 constructed from \a-U3O8 types of layers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              310
_journal_page_last               321
_journal_paper_doi               10.1016/j.jssc.2015.06.019
_journal_volume                  229
_journal_year                    2015
_chemical_formula_sum            'O11 Pb Ta4'
_chemical_formula_weight         1106.98
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.237006(15)
_cell_length_b                   6.237006
_cell_length_c                   36.86138(14)
_cell_volume                     1241.808(6)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   1.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          7.99
_refine_ls_shift/su_mean         2.50
_cod_data_source_file            JSSC-2015-229-310.cif
_cod_data_source_block           PBTA4O11_2
_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 built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (88 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (461 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1241.808(5)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               1561860
External-oxidant-free amino-benzoyloxylation of unactivated alkenes of unsaturated ketoximes with O-benzoylhydroxylamines.
Chen, Jiangfei; Zhu, Yan-Ping; Li, Jin-Heng; Wang, Qiu-An; Chemical communications (Cambridge, England) 57 (2021) 5215–5218; doi:10.1039/d1cc01565f

data_7128201
_publ_section_title
;
 External-oxidant-free amino-benzoyloxylation of unactivated alkenes of
 unsaturated ketoximes with O-benzoylhydroxylamines.
;
_journal_issue                   42
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5215
_journal_page_last               5218
_journal_paper_doi               10.1039/d1cc01565f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C19 H19 N O3'
_chemical_formula_weight         309.350
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             18-03-15
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.5441(19)
_cell_length_b                   8.977(3)
_cell_length_c                   28.197(8)
_cell_volume                     1656.5(9)
_refine_ls_R_factor_all          0.044
_cod_data_source_file            d1cc01565f2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7128200--7128201.cif.'
_cod_original_cell_volume        1656.5(8)
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               7128201