LMucko/crystallography-open-database huggingface dataset:
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 willemite at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000242
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 willemite at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           willemite
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                107.89600
_cell_angle_beta                 107.89600
_cell_angle_gamma                107.89600
_cell_length_a                   8.61970
_cell_length_b                   8.61970
_cell_length_c                   8.61970
_cell_volume                     519.775
_cod_database_code               3000242
_cod_hold_until_date             2020-04-22
New series of honeycomb ordered oxides, Na<sub>3</sub>M<sub>2</sub>SbO<sub>6</sub> (M(ii) = Mn, Fe, (Mn, Fe), (Mn, Co)): synthesis, structure and magnetic properties.
Yadav, Dileep Kumar; Sethi, Aanchal; Shalu, ?; Uma, S.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8955–8965; doi:10.1039/c9dt01194c

data_7700060
_publ_section_title
;
 New series of honeycomb ordered oxides,
 Na<sub>3</sub>M<sub>2</sub>SbO<sub>6</sub> (M(ii) = Mn, Fe, (Mn, Fe),
 (Mn, Co)): synthesis, structure and magnetic properties.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8955
_journal_page_last               8965
_journal_paper_doi               10.1039/c9dt01194c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         Na3Mn2SbO6
_chemical_formula_sum            'Mn2 Na3 O6 Sb'
_chemical_formula_weight         396.59
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 108.9854(31)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.48987(25)
_cell_length_b                   9.4841(4)
_cell_length_c                   5.71090(20)
_cell_measurement_temperature    298
_cell_volume                     281.17(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert Pro'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_exptl_crystal_preparation       'Magnetic properties'
_pd_block_id                     2019-05-01T11:52|DS-21_phase1|dileep||
_pd_phase_name                   monoclinic
_cod_data_source_file            c9dt01194c2.cif
_cod_data_source_block           DS-21_phase_1
_cod_depositor_comments
'Adding full bibliography for 7700060--7700061.cif.'
_cod_original_cell_volume        281.171(11)
_cod_original_sg_symbol_Hall     -C2y
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7700060
New series of honeycomb ordered oxides, Na<sub>3</sub>M<sub>2</sub>SbO<sub>6</sub> (M(ii) = Mn, Fe, (Mn, Fe), (Mn, Co)): synthesis, structure and magnetic properties.
Yadav, Dileep Kumar; Sethi, Aanchal; Shalu, ?; Uma, S.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8955–8965; doi:10.1039/c9dt01194c

data_7700061
_publ_section_title
;
 New series of honeycomb ordered oxides,
 Na<sub>3</sub>M<sub>2</sub>SbO<sub>6</sub> (M(ii) = Mn, Fe, (Mn, Fe),
 (Mn, Co)): synthesis, structure and magnetic properties.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8955
_journal_page_last               8965
_journal_paper_doi               10.1039/c9dt01194c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         Na3Fe2SbO6
_chemical_formula_sum            'Fe2 Na3 O6 Sb'
_chemical_formula_weight         398.41
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 108.340(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.3727(9)
_cell_length_b                   9.2977(6)
_cell_length_c                   5.7090(4)
_cell_measurement_temperature    298
_cell_volume                     270.70(5)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical Xpert Pro'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_pd_block_id                     2019-05-01T13:14|GD-21M_phase1|dileep||
_pd_phase_name                   monoclinic
_cod_data_source_file            c9dt01194c2.cif
_cod_data_source_block           GD-21M_phase_1
_cod_depositor_comments
'Adding full bibliography for 7700060--7700061.cif.'
_cod_original_cell_volume        270.70(4)
_cod_original_sg_symbol_Hall     -C2y
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7700061
Determining short-lived solid forms during phase transformations using molecular dynamics
Larsen, Anders S.; Olsen, Mark A.; Moustafa, Hadeel; Larsen, Flemming H.; Sauer, Stephan P. A.; Rantanen, Jukka; Madsen, Anders Ø.; CrystEngComm 21 (2019) 4020–; doi:10.1039/C9CE00460B

data_7232823
_publ_section_title
;
 Determining short-lived solid forms during phase transformations using
 molecular dynamics
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4020
_journal_paper_doi               10.1039/C9CE00460B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         C7H8N4O2
_chemical_formula_sum            'C7 H8 N4 O2'
_chemical_name_common            Theophylline
_chemical_name_systematic        1,3-dimethylxanthine
_chemical_properties_physical
'hygroscopic, air-sensitive, moisture-sensitive,Air-sensitive,Moisture-sensitive,Hygroscopic'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2018-05-09 deposited with the CCDC.    2019-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.69(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   4.5310(7)
_cell_length_b                   11.5783(1)
_cell_length_c                   15.7188(2)
_cell_volume                     822.92(13)
_computing_structure_refinement  DASH
_computing_structure_solution    'Molecular Dynamics simulation of dehydration'
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method
'a moist paste of the monohydrate was dehydrated under vacuum for three days'
_pd_meas_2theta_range_inc        0.0205
_pd_meas_2theta_range_max        70.00
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        3177
_pd_proc_ls_background_function  'Monte Carlo low pass filter'
_pd_proc_ls_profile_function     'spherical harmonics'
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   8.0
_cod_data_source_file            c9ce00460b2.cif
_cod_data_source_block           global
_cod_depositor_comments          'Adding full bibliography for 7232823.cif.'
_cod_original_cell_volume        822.9
_cod_original_formula_sum        C7H8N4O2
_cod_database_code               7232823
_riet_meas_datafile_calibrated   true
Cu(ii)/Ni(ii)‒organic frameworks constructed from the homometallic clusters by 5-(2-carboxyphenoxy)isophthalic acid and N-ligand: synthesis, structures and visible light-driven photocatalytic properties
Xu, Qi-Wei; Wang, Qiu-Shuang; Li, Shan-Shan; Li, Xia; RSC Advances 9 (2019) 16305–; doi:10.1039/C9RA01496A

data_7232827
_publ_section_title
;
 Cu(ii)/Ni(ii)--organic frameworks constructed from the homometallic
 clusters by 5-(2-carboxyphenoxy)isophthalic acid and N-ligand: synthesis,
 structures and visible light-driven photocatalytic properties
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              16305
_journal_paper_doi               10.1039/C9RA01496A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C60 H46 N6 Ni3 O18'
_chemical_formula_weight         1315.160
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2016-05-29
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-26 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                87.730(8)
_cell_angle_beta                 83.662(8)
_cell_angle_gamma                76.257(8)
_cell_formula_units_Z            1
_cell_length_a                   8.034(2)
_cell_length_b                   9.981(2)
_cell_length_c                   18.072(4)
_cell_volume                     1398.9(5)
_refine_ls_R_factor_all          0.127
_cod_data_source_file            c9ra01496a2.cif
_cod_data_source_block           111_CCDC1
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7232827
Covalent Si‒H Bonds in the Zintl Phase Hydride CaSiH1+x (x ≤ 1/3)
Auer, Henry; Yang, Fangshun; Playford, Helen Y.; Hansen, Thomas C.; Franz, Alexandra; Kohlmann, Holger; Inorganics 7 (2019) 106–; doi:10.3390/inorganics7090106

data_3000246
_publ_section_title
;
 Covalent Si--H Bonds in the Zintl Phase Hydride CaSiH1+x (x &#x2264; 1/3)
;
_journal_issue                   9
_journal_name_full               Inorganics
_journal_page_first              106
_journal_paper_doi               10.3390/inorganics7090106
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'Ca3 H3.4 Si3'
_chemical_formula_weight         207.94
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6356(10)
_cell_length_b                   3.81207(15)
_cell_length_c                   11.2115(7)
_cell_measurement_temperature    294
_cell_volume                     625.51(6)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      294
_diffrn_detector                 'silicon strip'
_diffrn_detector_type            'Mythen 1K'
_diffrn_measurement_device_type
;
   'Stoe Stadi P'
;
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe Stadi P'
_exptl_crystal_density_diffrn    2.208
_pd_char_colour                  grey
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        9
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        9
_pd_proc_ls_prof_R_factor        4.9
_pd_proc_ls_prof_wR_expected     3.1
_pd_proc_ls_prof_wR_factor       6.1
_pd_proc_wavelength              1.54059
_pd_spec_mounting                'quartz capillary'
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.94
_refine_ls_number_parameters     54
_refine_ls_number_reflns         320
_refine_ls_R_I_factor            4.4
_refine_ls_shift/su_max          0.05
_cod_data_source_file            CaSiHx_stoe.cif
_cod_data_source_block           CaSiHx
_cod_depositor_comments
'Releasing structure 3000246 into public domain as published material.'
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               3000246
Covalent Si‒H Bonds in the Zintl Phase Hydride CaSiH1+x (x ≤ 1/3)
Auer, Henry; Yang, Fangshun; Playford, Helen Y.; Hansen, Thomas C.; Franz, Alexandra; Kohlmann, Holger; Inorganics 7 (2019) 106–; doi:10.3390/inorganics7090106

data_3000247
_publ_section_title
;
 Covalent Si--H Bonds in the Zintl Phase Hydride CaSiH1+x (x &#x2264; 1/3)
;
_journal_issue                   9
_journal_name_full               Inorganics
_journal_page_first              106
_journal_paper_doi               10.3390/inorganics7090106
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'Ca D0.05 Si'
_chemical_formula_weight         68.27
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5607(6)
_cell_length_b                   10.8469(12)
_cell_length_c                   3.9039(5)
_cell_measurement_temperature    537
_cell_volume                     193.12(4)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      537
_diffrn_measurement_device_type
;
   'D20'
;
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.86829
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              D20
_exptl_crystal_density_diffrn    2.348
_pd_char_colour                  grey
_pd_instr_location               'D20 diffractometer, ILL, Grenoble, France'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        5
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        122
_pd_proc_2theta_range_min        8
_pd_proc_ls_prof_R_factor        5.85
_pd_proc_ls_prof_wR_expected     4.55
_pd_proc_ls_prof_wR_factor       7.51
_pd_proc_wavelength              1.86829
_pd_spec_mounting                'sapphire single crystal cell'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              6
_refine_ls_goodness_of_fit_all   1.65
_refine_ls_number_parameters     26
_refine_ls_number_reflns         58
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.06
_refine_ls_shift/su_max          0.05
_cod_data_source_file            CaSiD0.047_ILL.cif
_cod_data_source_block           CaSiD0.047
_cod_depositor_comments
'Releasing structure 3000247 into public domain as published material.'
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'Ca D0.05 Si1'
_cod_database_code               3000247
Covalent Si‒H Bonds in the Zintl Phase Hydride CaSiH1+x (x ≤ 1/3)
Auer, Henry; Yang, Fangshun; Playford, Helen Y.; Hansen, Thomas C.; Franz, Alexandra; Kohlmann, Holger; Inorganics 7 (2019) 106–; doi:10.3390/inorganics7090106

data_3000248
_publ_section_title
;
 Covalent Si--H Bonds in the Zintl Phase Hydride CaSiH1+x (x &#x2264; 1/3)
;
_journal_issue                   9
_journal_name_full               Inorganics
_journal_page_first              106
_journal_paper_doi               10.3390/inorganics7090106
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'Ca D0.09 Si'
_chemical_formula_weight         68.36
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5391(6)
_cell_length_b                   10.9521(15)
_cell_length_c                   3.9028(6)
_cell_measurement_temperature    529
_cell_volume                     194.02(5)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      529
_diffrn_measurement_device_type
;
   'D20'
;
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.86829
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              D20
_exptl_crystal_density_diffrn    2.340
_pd_char_colour                  grey
_pd_instr_location               'D20 diffractometer, ILL, Grenoble, France'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        5
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        122
_pd_proc_2theta_range_min        8
_pd_proc_ls_prof_R_factor        6.00
_pd_proc_ls_prof_wR_expected     4.48
_pd_proc_ls_prof_wR_factor       7.69
_pd_proc_wavelength              1.86829
_pd_spec_mounting                'sapphire single crystal cell'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              6
_refine_ls_goodness_of_fit_all   1.72
_refine_ls_number_parameters     26
_refine_ls_number_reflns         58
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.21
_refine_ls_shift/su_max          0.05
_cod_data_source_file            CaSiD0.092_ILL.cif
_cod_data_source_block           CaSiD0.092
_cod_depositor_comments
'Releasing structure 3000248 into public domain as published material.'
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'Ca D0.09 Si1'
_cod_database_code               3000248
Covalent Si‒H Bonds in the Zintl Phase Hydride CaSiH1+x (x ≤ 1/3)
Auer, Henry; Yang, Fangshun; Playford, Helen Y.; Hansen, Thomas C.; Franz, Alexandra; Kohlmann, Holger; Inorganics 7 (2019) 106–; doi:10.3390/inorganics7090106

data_3000249
_publ_section_title
;
 Covalent Si--H Bonds in the Zintl Phase Hydride CaSiH1+x (x &#x2264; 1/3)
;
_journal_issue                   9
_journal_name_full               Inorganics
_journal_page_first              106
_journal_paper_doi               10.3390/inorganics7090106
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'Ca D0.1 Si'
_chemical_formula_weight         68.37
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5406(6)
_cell_length_b                   10.9430(15)
_cell_length_c                   3.9036(6)
_cell_measurement_temperature    537
_cell_volume                     193.96(5)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      537
_diffrn_measurement_device_type
;
   'D20'
;
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.86829
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              D20
_exptl_crystal_density_diffrn    2.341
_pd_char_colour                  grey
_pd_instr_location               'D20 diffractometer, ILL, Grenoble, France'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        5
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        122
_pd_proc_2theta_range_min        8
_pd_proc_ls_prof_R_factor        6.69
_pd_proc_ls_prof_wR_expected     6.34
_pd_proc_ls_prof_wR_factor       8.56
_pd_proc_wavelength              1.86829
_pd_spec_mounting                'sapphire single crystal cell'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              6
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_number_parameters     26
_refine_ls_number_reflns         58
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            9.61
_refine_ls_shift/su_max          0.05
_cod_data_source_file            CaSiD0.096_ILL.cif
_cod_data_source_block           CaSiD0.096
_cod_depositor_comments
'Releasing structure 3000249 into public domain as published material.'
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'Ca D0.10 Si1'
_cod_database_code               3000249