Dy3+ single ion magnet in the extended inorganic solid Ca(Y,Dy)AlO4
Kazin, Pavel E.; Zykin, Mikhail; Dyakonov, Andrey K.; Vasiliev, Alexander V.; Karpov, Maxim A.; Gorbachev, Evgeny A.; Sleptsova, Anastasia E.; Jansen, Martin; Chemical Communications  (2022) –; doi:10.1039/D2CC03668A

data_7130882
_publ_section_title
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 Dy3+ single ion magnet in the extended inorganic solid Ca(Y,Dy)AlO4
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03668A
_journal_year                    2022
_chemical_formula_sum            'Al Ca Dy O4'
_chemical_formula_weight         293.6
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_update_record
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2022-06-14 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6501(1)
_cell_length_b                   3.6501(1)
_cell_length_c                   11.909(1)
_cell_measurement_temperature    293
_cell_volume                     158.666(15)
_diffrn_ambient_temperature      293
_diffrn_detector_type            'position-sensitive detector'
_diffrn_measurement_device_type  'D8 Bruker-Advance powder diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_exptl_absorpt_coefficient_mu    141.72
_exptl_crystal_density_diffrn    6.1442
_exptl_crystal_description       powder
_exptl_crystal_F_000             1448
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009
_pd_meas_2theta_range_max        120.001
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        12491
_pd_proc_2theta_range_max        120.001
_pd_proc_2theta_range_min        12.007
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0125
_pd_proc_ls_prof_wR_expected     0.0129
_pd_proc_ls_prof_wR_factor       0.0165
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.12
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_number_constraints    0
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.0452
_refine_ls_shift/su_mean         0.0020
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0267
_refine_ls_wR_factor_gt          0.0266
_cod_data_source_file            d2cc03668a2.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_original_cell_volume        158.666(16)
_cod_database_code               7130882