LMucko/crystallography-open-database huggingface dataset:
Photoelectrocatalytic degradation of rhodamine B by spray deposited Bi2WO6 photoelectrode under solar radiation
Pedanekar, R S.; Madake, S B.; Narewadikar, N A.; Mohite, S V.; Patil, A R.; Kumbhar, S M.; Rajpure, K Y.; Materials Research Bulletin 147 (2022) 111639–; doi:10.1016/j.materresbull.2021.111639

data_1567271
_publ_section_title
;
 Photoelectrocatalytic degradation of rhodamine B by spray deposited
 Bi2WO6 photoelectrode under solar radiation
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              111639
_journal_paper_doi               10.1016/j.materresbull.2021.111639
_journal_volume                  147
_journal_year                    2022
_chemical_formula_structural     Bi2WO6
_chemical_formula_sum            'Bi O6 W'
_chemical_formula_weight         697.698
_chemical_name_common            '   The crystal structure of russellite'
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   5.4718(7)
_cell_length_b                   16.3253(16)
_cell_length_c                   5.4616(8)
_cell_volume                     487.88(11)
_exptl_crystal_density_diffrn    9.501
_cod_data_source_file            BWO4.cif
_cod_data_source_block
/var/www/html/cod/tmp/uploads/1657777103.0339-98C9596094087535.cif
_cod_original_cell_volume        487.878024
_cod_database_code               1567271
Oxyyttrobetafite-(Y), Y2Ti2O6O, a new mineral in a pegmatite from Souri Valley, Komono, Mie Prefecture Japan
DAISUKE NISHIO-HAMANE; KOICHI MOMMA; MASAYUKI OHNISHI; SACHIO INABA; To be published in Journal of Mineralogical and Petrological Sciences  () –; doi:

data_3000402
_publ_section_title
;
 Oxyyttrobetafite-(Y), Y2Ti2O6O, a new mineral in a pegmatite from Souri
 Valley, Komono, Mie Prefecture Japan
;
_journal_name_full
'To be published in Journal of Mineralogical and Petrological Sciences'
_chemical_formula_sum
'Dy0.13 Er0.06 Eu0.01 Fe0.05 Gd0.04 Ho0.03 Lu0.01 O7 Sm0.02 Sn0.02 Ta0.09 Tb0.02 Ti1.84 Tm0.05 Y1.57 Yb0.07'
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.11090(10)
_cell_length_b                   10.11090(10)
_cell_length_c                   10.11090(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1033.640(18)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0501
_cod_database_code               3000402
_cod_hold_until_date             2022-12-15
Detailed crystallographic analysis of the ice V to ice XIII hydrogen-ordering phase transition
Salzmann, C. G.; Rosu-Finsen, A.; Sharif, Z.; Radaelli, P.G.; Finney, J. L.; The Journal of Chemical Physics 154 (2021) 134504–; doi:

data_1567272
_publ_section_title
;
 Detailed crystallographic analysis of the ice V to ice XIII
 hydrogen-ordering phase transition
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              134504
_journal_volume                  154
_journal_year                    2021
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_common            'ice V'
_space_group_IT_number           15
_space_group_name_Hall           '-A 2ya'
_space_group_name_H-M_alt        'A 1 2/a 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 109.3174(9)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            28
_cell_length_a                   9.19256(10)
_cell_length_b                   7.52147(11)
_cell_length_c                   10.31017(11)
_cell_volume                     672.728(15)
_cod_data_source_file            iceV_Salzmann2021.cif
_cod_data_source_block           iceV_Salzmann2021
_cod_original_cell_volume        672.727613
_cod_original_sg_symbol_H-M      'A 2/a'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1567272
Detailed crystallographic analysis of the ice V to ice XIII hydrogen-ordering phase transition
Salzmann, C. G.; Rosu-Finsen, A.; Sharif, Z.; Radaelli, P.G.; Finney, J. L.; The Journal of Chemical Physics 154 (2021) 134504–; doi:

data_1567273
_publ_section_title
;
 Detailed crystallographic analysis of the ice V to ice XIII
 hydrogen-ordering phase transition
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              134504
_journal_volume                  154
_journal_year                    2021
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_common            'ice XIII'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 109.7675(10)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            28
_cell_length_a                   9.24033(13)
_cell_length_b                   7.46235(11)
_cell_length_c                   10.29166(13)
_cell_volume                     667.839(17)
_cod_data_source_file            iceXIII_Salzmann2021.cif
_cod_data_source_block           iceXIII_Salzmann2021
_cod_original_cell_volume        667.838910
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1567273
Jong Hyuk Kim; Mi Kyung Kim; Ki Won Jeong; Hyun Jun Shin; Jae Min Hong; Jin Seok Kim; Kyungsun Moon; Nara Lee; Young Jai Choi; To be published in Scientific Reports  () –; doi:

data_3000403
_journal_name_full               'To be published in Scientific Reports'
_chemical_formula_sum            'As2 Ca0.9 Co2 Sr0.1'
_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                   3.9970(2)
_cell_length_b                   3.9970(2)
_cell_length_c                   10.3356(10)
_cell_measurement_temperature    93(2)
_cell_volume                     165.12(2)
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0779
_cod_database_code               3000403
_cod_hold_until_date             2022-12-19
Jong Hyuk Kim; Mi Kyung Kim; Jae Min Hong; Hyun Jun Shin; Ki Won Jeong; Jin Seok Kim; Kyungsun Moon; Nara Lee; Young Jai Choi; To be published in Communications Physice  () –; doi:

data_3000404
_journal_name_full               'To be published in Communications Physice'
_chemical_formula_sum            'As2 Co2 Eu'
_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                   3.9109(3)
_cell_length_b                   3.9109(3)
_cell_length_c                   11.5349(17)
_cell_measurement_temperature    93(2)
_cell_volume                     176.43(3)
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1812
_cod_database_code               3000404
_cod_hold_until_date             2023-07-19
Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly efficient As(III/V) sorption and superhydrophobic properties.
Pournara, Anastasia D.; Rizogianni, Sofia; Evangelou, Dimitrios A.; Andreou, Evangelos K.; Armatas, Gerasimos S.; Manos, Manolis J.; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc03090j

data_7130358
_publ_section_title
;
 Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly
 efficient As(III/V) sorption and superhydrophobic properties.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc03090j
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C13.64 H15.22 N O10.67 Zr2, 5(H2 O)'
_chemical_formula_sum            'C13.64 H25.22 N O15.67 Zr2'
_chemical_formula_weight         636.35
_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_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   14.653(7)
_cell_length_b                   14.653(7)
_cell_length_c                   35.912(17)
_cell_volume                     6678(6)
_computing_cell_refinement       'TOPAS V.6, BRUKER'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS V.6, BRUKER'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BRUKER D2 PHASER'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    6.304
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2874.5
_cod_data_source_file            d2cc03090j3.cif
_cod_data_source_block           HEXMOF
_cod_original_cell_volume        6678(7)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7130358
Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly efficient As(III/V) sorption and superhydrophobic properties.
Pournara, Anastasia D.; Rizogianni, Sofia; Evangelou, Dimitrios A.; Andreou, Evangelos K.; Armatas, Gerasimos S.; Manos, Manolis J.; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc03090j

data_7130359
_publ_section_title
;
 Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly
 efficient As(III/V) sorption and superhydrophobic properties.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc03090j
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C15.60 H19.15 N O10.67 Zr2, 1.52(C3 H7 N O)'
_chemical_formula_sum            'C20.16 H29.79 N2.52 O12.19 Zr2'
_chemical_formula_weight         684.88
_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_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   14.63(6)
_cell_length_b                   14.63(6)
_cell_length_c                   35.93(14)
_cell_volume                     6660(5)
_computing_cell_refinement       'TOPAS V.6, BRUKER'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS V.6, BRUKER'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BRUKER D2 PHASER'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    6.294
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3112.9
_cod_data_source_file            d2cc03090j3.cif
_cod_data_source_block           OCTMOF
_cod_original_cell_volume        6660(61)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7130359
Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly efficient As(III/V) sorption and superhydrophobic properties.
Pournara, Anastasia D.; Rizogianni, Sofia; Evangelou, Dimitrios A.; Andreou, Evangelos K.; Armatas, Gerasimos S.; Manos, Manolis J.; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc03090j

data_7130360
_publ_section_title
;
 Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly
 efficient As(III/V) sorption and superhydrophobic properties.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc03090j
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C19.40 H26.75 N O10.67 Zr2, 0.38(C6 H14 N2 O2), 0.76(C3 H7 N O)'
_chemical_formula_sum            'C23.96 H37.39 N2.52 O12.19 Zr2'
_chemical_formula_weight         738.18
_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_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   14.66(3)
_cell_length_b                   14.66(3)
_cell_length_c                   35.98(8)
_cell_volume                     6697(2)
_computing_cell_refinement       'TOPAS V.6, BRUKER'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS V.6, BRUKER'
_diffrn_measurement_device_type  'BRUKER D2 PHASER'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    6.305
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3386.6
_cod_data_source_file            d2cc03090j3.cif
_cod_data_source_block           DODECMOF
_cod_original_cell_volume        6697(31)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7130360
Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly efficient As(III/V) sorption and superhydrophobic properties.
Pournara, Anastasia D.; Rizogianni, Sofia; Evangelou, Dimitrios A.; Andreou, Evangelos K.; Armatas, Gerasimos S.; Manos, Manolis J.; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc03090j

data_7130361
_publ_section_title
;
 Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly
 efficient As(III/V) sorption and superhydrophobic properties.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc03090j
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C13.64 H16.22 As N O12.67 Zr2, 3(H2 O)'
_chemical_formula_sum            'C13.64 H22.22 As N O15.67 Zr2'
_chemical_formula_weight         708.25
_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_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   14.62(6)
_cell_length_b                   14.62(6)
_cell_length_c                   35.67(15)
_cell_volume                     6603(5)
_computing_cell_refinement       'TOPAS V.6, BRUKER'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS V.6, BRUKER'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BRUKER D2 PHASER'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    7.642
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3144.5
_cod_data_source_file            d2cc03090j3.cif
_cod_data_source_block           HEXMOFAsV
_cod_original_cell_volume        6603(61)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7130361
Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly efficient As(III/V) sorption and superhydrophobic properties.
Pournara, Anastasia D.; Rizogianni, Sofia; Evangelou, Dimitrios A.; Andreou, Evangelos K.; Armatas, Gerasimos S.; Manos, Manolis J.; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc03090j

data_7130362
_publ_section_title
;
 Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly
 efficient As(III/V) sorption and superhydrophobic properties.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc03090j
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C14.70 H17.40 N O10.67 Zr2, 1.52(C3 H7 N O)'
_chemical_formula_sum            'C19.26 H28.04 N2.52 O12.19 Zr2'
_chemical_formula_weight         672.31
_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_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   14.60(3)
_cell_length_b                   14.60(3)
_cell_length_c                   35.81(7)
_cell_volume                     6611(2)
_computing_cell_refinement       'TOPAS V.6, BRUKER'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS V.6, BRUKER'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BRUKER D2 PHASER'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    6.329
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3048.6
_cod_data_source_file            d2cc03090j3.cif
_cod_data_source_block           HEPTMOF
_cod_original_cell_volume        6611(30)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7130362
Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly efficient As(III/V) sorption and superhydrophobic properties.
Pournara, Anastasia D.; Rizogianni, Sofia; Evangelou, Dimitrios A.; Andreou, Evangelos K.; Armatas, Gerasimos S.; Manos, Manolis J.; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc03090j

data_7130363
_publ_section_title
;
 Zr<sup>4+</sup>-terephthalate MOFs with 6-connected structures, highly
 efficient As(III/V) sorption and superhydrophobic properties.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc03090j
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16.55 H21.05 N O10.67 Zr2, 1.52(C3 H7 N O)'
_chemical_formula_sum            'C21.11 H31.69 N2.52 O12.19 Zr2'
_chemical_formula_weight         698.21
_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_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   14.714(5)
_cell_length_b                   14.714(5)
_cell_length_c                   36.044(12)
_cell_volume                     6758(4)
_computing_cell_refinement       'TOPAS V.6, BRUKER'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS V.6, BRUKER'
_diffrn_measurement_device_type  'BRUKER D2 PHASER'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    6.214
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3181.3
_cod_data_source_file            d2cc03090j3.cif
_cod_data_source_block           NONMOF
_cod_original_cell_volume        6758(5)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7130363