LMucko/crystallography-open-database huggingface dataset:
Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method
Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro; Acta Crystallographica Section B 72 (2016) –; doi:10.1107/S2052520615021083

data_2107452
_publ_section_title
;
 Determining europium compositional fluctuations in partially stabilized
 zirconia nanopowders: a non-line-broadening-based method
;
_journal_coeditor_code           WF5122
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520615021083
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'Eu0.04 O1.98 Zr0.96'
_chemical_formula_weight         125.33
_chemical_name_common            zirconia
_chemical_name_systematic        ' zirconium dioxide'
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c'
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   3.6062(3)
_cell_length_b                   3.6062(3)
_cell_length_c                   5.1841(6)
_cell_measurement_temperature    293
_cell_volume                     67.418(11)
_diffrn_ambient_temperature      293
_diffrn_detector
'proportional with pulse height discriminator'
_diffrn_measurement_device_type  'Philips PW 1319'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        15
_pd_meas_number_of_points        1701
_pd_meas_scan_method             step
_pd_prep_temperature             1273
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        15
_pd_proc_ls_background_function  'square polynomial'
_pd_proc_ls_pref_orient_corr     ' none'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0559
_pd_proc_ls_prof_wR_factor       0.0754
_pd_proc_wavelength              1.540562
_pd_spec_mounting                ' '
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.90
_refine_ls_number_parameters     24
_cod_data_source_file            wf5122sup1.cif
_cod_data_source_block           ZE4_tetr
_cod_original_cell_volume        67.42(2)
_cod_original_formula_sum        'Zr0.96 Eu0.04 O1.98'
_cod_database_code               2107452
_cod_database_fobs_code 2107452
Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method
Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro; Acta Crystallographica Section B 72 (2016) –; doi:10.1107/S2052520615021083

data_2107453
_publ_section_title
;
 Determining europium compositional fluctuations in partially stabilized
 zirconia nanopowders: a non-line-broadening-based method
;
_journal_coeditor_code           WF5122
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520615021083
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'Eu0.04 O1.98 Zr0.96'
_chemical_formula_weight         125.33
_chemical_name_common            zirconia
_chemical_name_systematic        ' zirconium dioxide'
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.822(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.1604(7)
_cell_length_b                   5.2072(8)
_cell_length_c                   5.3208(8)
_cell_measurement_temperature    293
_cell_volume                     141.28(4)
_diffrn_ambient_temperature      293
_diffrn_detector
'proportional with pulse height discriminator'
_diffrn_measurement_device_type  'Philips PW 1319'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        15
_pd_meas_number_of_points        1701
_pd_meas_scan_method             step
_pd_prep_temperature             1273
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        15
_pd_proc_ls_background_function  'square polynomial'
_pd_proc_ls_pref_orient_corr     ' none'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0559
_pd_proc_ls_prof_wR_factor       0.0754
_pd_proc_wavelength              1.540562
_pd_spec_mounting                ' '
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.90
_refine_ls_number_parameters     24
_cod_data_source_file            wf5122sup1.cif
_cod_data_source_block           ZE4_mono
_cod_original_cell_volume        141.29(6)
_cod_original_formula_sum        'Zr0.96 Eu0.04 O1.98'
_cod_database_code               2107453
_cod_database_fobs_code 2107453
Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method
Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro; Acta Crystallographica Section B 72 (2016) –; doi:10.1107/S2052520615021083

data_2107454
_publ_section_title
;
 Determining europium compositional fluctuations in partially stabilized
 zirconia nanopowders: a non-line-broadening-based method
;
_journal_coeditor_code           WF5122
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520615021083
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'Eu0.04 O1.98 Zr0.96'
_chemical_formula_weight         125.33
_chemical_name_common            zirconia
_chemical_name_systematic        ' zirconium dioxide'
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c'
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   3.612(1)
_cell_length_b                   3.612(1)
_cell_length_c                   5.172(3)
_cell_measurement_temperature    293
_cell_volume                     67.48(5)
_diffrn_ambient_temperature      293
_diffrn_detector
'proportional with pulse height discriminator'
_diffrn_measurement_device_type  'Philips PW 1319'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        15
_pd_meas_number_of_points        1701
_pd_meas_scan_method             step
_pd_prep_temperature             1273
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        15
_pd_proc_ls_background_function  'square polynomial'
_pd_proc_ls_pref_orient_corr     ' none'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0494
_pd_proc_ls_prof_wR_factor       0.0644
_pd_proc_wavelength              1.540562
_pd_spec_mounting                ' '
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.75
_refine_ls_number_parameters     24
_cod_data_source_file            wf5122sup1.cif
_cod_data_source_block           ZE5_tetr
_cod_original_cell_volume        67.48(8)
_cod_original_formula_sum        'Zr0.96 Eu0.04 O1.98'
_cod_database_code               2107454
_cod_database_fobs_code 2107454
Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method
Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro; Acta Crystallographica Section B 72 (2016) –; doi:10.1107/S2052520615021083

data_2107455
_publ_section_title
;
 Determining europium compositional fluctuations in partially stabilized
 zirconia nanopowders: a non-line-broadening-based method
;
_journal_coeditor_code           WF5122
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520615021083
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'Eu0.04 O1.98 Zr0.96'
_chemical_formula_weight         125.33
_chemical_name_common            zirconia
_chemical_name_systematic        ' zirconium dioxide'
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.912(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.1603(6)
_cell_length_b                   5.2086(7)
_cell_length_c                   5.3211(7)
_cell_measurement_temperature    293
_cell_volume                     141.29(3)
_diffrn_ambient_temperature      293
_diffrn_detector
'proportional with pulse height discriminator'
_diffrn_measurement_device_type  'Philips PW 1319'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        80
_pd_meas_2theta_range_min        15
_pd_meas_number_of_points        1301
_pd_meas_scan_method             step
_pd_prep_temperature             1273
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        80
_pd_proc_2theta_range_min        15
_pd_proc_ls_background_function  'square polynomial'
_pd_proc_ls_pref_orient_corr     ' none'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0494
_pd_proc_ls_prof_wR_factor       0.0644
_pd_proc_wavelength              1.540562
_pd_spec_mounting                ' '
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.75
_refine_ls_number_parameters     24
_cod_data_source_file            wf5122sup1.cif
_cod_data_source_block           ZE5_mono
_cod_original_cell_volume        141.29(6)
_cod_original_formula_sum        'Zr0.96 Eu0.04 O1.98'
_cod_database_code               2107455
_cod_database_fobs_code 2107455
Synthesis and Structure of Three New Oxychalcogenides: A2O2Bi2Se3(A = Sr, Ba) and Sr2O2Sb2Se3
Panella, Jessica R.; Chamorro, Juan; McQueen, Tyrel M.; Chemistry of Materials 28 (2016) 890–; doi:10.1021/acs.chemmater.5b04536

data_4002661
_publ_section_title
;
 Synthesis and Structure of Three New Oxychalcogenides: A2O2Bi2Se3(A = Sr,
 Ba) and Sr2O2Sb2Se3
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              890
_journal_paper_doi               10.1021/acs.chemmater.5b04536
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'O2 Sb2 Se3 Sr2'
_chemical_formula_weight         687.64
_chemical_name_common            'Strontium Oxide Antimony Selenide'
_chemical_name_systematic        'Distrontium dioxide diantimony triselenide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.9549(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.42424(12)
_cell_length_b                   4.05707(5)
_cell_length_c                   13.34148(18)
_cell_measurement_reflns_used    652
_cell_measurement_temperature    295
_cell_measurement_theta_max      120
_cell_measurement_theta_min      5
_cell_volume                     432.809(10)
_computing_structure_refinement  TOPAS
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Focus diffractometer'
_exptl_absorpt_coefficient_mu    78.8045
_exptl_crystal_density_diffrn    5.27631(12)
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_cod_data_source_file            cm5b04536_si_002.cif
_cod_data_source_block           Sr2O2Sb2Se3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4002661--4002663.cif.
;
_cod_original_cell_volume        432.810(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4002661
Synthesis and Structure of Three New Oxychalcogenides: A2O2Bi2Se3(A = Sr, Ba) and Sr2O2Sb2Se3
Panella, Jessica R.; Chamorro, Juan; McQueen, Tyrel M.; Chemistry of Materials 28 (2016) 890–; doi:10.1021/acs.chemmater.5b04536

data_4002662
_publ_section_title
;
 Synthesis and Structure of Three New Oxychalcogenides: A2O2Bi2Se3(A = Sr,
 Ba) and Sr2O2Sb2Se3
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              890
_journal_paper_doi               10.1021/acs.chemmater.5b04536
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'Bi2 O2 Se3 Sr2'
_chemical_formula_weight         862.08
_chemical_name_common            'Strontium Oxide Bismuth Selenide'
_chemical_name_systematic        'Distrontium dioxide dibismuth triselenide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.8613(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.49954(4)
_cell_length_b                   4.084794(16)
_cell_length_c                   13.43734(5)
_cell_measurement_reflns_used    661
_cell_measurement_temperature    295
_cell_measurement_theta_max      120
_cell_measurement_theta_min      5
_cell_volume                     437.984(3)
_computing_structure_refinement  TOPAS
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Focus diffractometer'
_exptl_absorpt_coefficient_mu    104.4056
_exptl_crystal_density_diffrn    6.53682(5)
_refine_ls_goodness_of_fit_all   1.70
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_cod_data_source_file            cm5b04536_si_001.cif
_cod_data_source_block           Sr2O2Bi2Se3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4002661--4002663.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4002662
Synthesis and Structure of Three New Oxychalcogenides: A2O2Bi2Se3(A = Sr, Ba) and Sr2O2Sb2Se3
Panella, Jessica R.; Chamorro, Juan; McQueen, Tyrel M.; Chemistry of Materials 28 (2016) 890–; doi:10.1021/acs.chemmater.5b04536

data_4002663
_publ_section_title
;
 Synthesis and Structure of Three New Oxychalcogenides: A2O2Bi2Se3(A = Sr,
 Ba) and Sr2O2Sb2Se3
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              890
_journal_paper_doi               10.1021/acs.chemmater.5b04536
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'Ba2 Bi2 O2 Se3'
_chemical_formula_weight         961.49
_chemical_name_common            'Barium Oxide Bismuth Selenide'
_chemical_name_systematic        'Dibarium dioxide dibismuth triselenide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 123.6919(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.82047(6)
_cell_length_b                   4.19033(3)
_cell_length_c                   13.90442(8)
_cell_measurement_reflns_used    661
_cell_measurement_temperature    295
_cell_measurement_theta_max      120
_cell_measurement_theta_min      5
_cell_volume                     476.073(6)
_computing_structure_refinement  TOPAS
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Focus diffractometer'
_exptl_absorpt_coefficient_mu    145.3500
_exptl_crystal_density_diffrn    6.70733(8)
_refine_ls_goodness_of_fit_all   1.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_cod_data_source_file            cm5b04536_si_003.cif
_cod_data_source_block           Ba2O2Bi2Se3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4002661--4002663.cif.
;
_cod_original_cell_volume        476.072(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4002663
Isoniazid cocrystallisation with dicarboxylic acids: vapochemical, mechanochemical and thermal methods
Sarceviča, I.; Kons, A.; Orola, L.; CrystEngComm 18 (2016) 1625–; doi:10.1039/C5CE01774B

data_7224185
_publ_section_title
;
 Isoniazid cocrystallisation with dicarboxylic acids: vapochemical,
 mechanochemical and thermal methods
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1625
_journal_paper_doi               10.1039/C5CE01774B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C6 H10 O4, 2(C6 H7 N3 O)'
_chemical_formula_sum            'C18 H24 N6 O6'
_chemical_formula_weight         420.43
_chemical_melting_point          137
_chemical_name_systematic        'isoniazid-adipic acid cocrystal II'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
;
2015-09-04 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 105.079(30)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   16.200(10)
_cell_length_b                   7.378(7)
_cell_length_c                   8.793(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1014.8(13)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_monochromator  'Gobel mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_exptl_crystal_recrystallization_method 'From the Melt'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.010225
_pd_meas_2theta_range_max        70.00135
_pd_meas_2theta_range_min        4.50000
_pd_meas_number_of_points        6407
_pd_meas_scan_method             step
_pd_proc_ls_background_function  'Chebyshev polynomial of degree 20'
_pd_proc_ls_profile_function     'Pearson VII'
_pd_proc_ls_prof_R_factor        0.04334
_pd_proc_ls_prof_wR_expected     0.00752
_pd_proc_ls_prof_wR_factor       0.05947
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   7.90
_refine_ls_R_factor_all          none
_cod_data_source_file            c5ce01774b2.cif
_cod_data_source_block           INH_ADIP_2
_cod_depositor_comments          'Adding full bibliography for 7224185.cif.'
_cod_original_formula_sum        'C18 H24 N6 O6 '
_cod_database_code               7224185