Yb3±doped cadmium molybdato-tungstate single crystal ‒ Its structural, optical, magnetic and transport properties
Groń, T.; Tomaszewicz, E.; Berkowski, M.; Głowacki, M.; Oboz, M.; Kusz, J.; Sawicki, B.; Kukuła, Z.; Duda, H.; Journal of Solid State Chemistry 262 (2018) 164–171; doi:10.1016/j.jssc.2018.03.014

data_1561108
_publ_section_title
;
 Yb3+-doped cadmium molybdato-tungstate single crystal -- Its structural,
 optical, magnetic and transport properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              164
_journal_page_last               171
_journal_paper_doi               10.1016/j.jssc.2018.03.014
_journal_volume                  262
_journal_year                    2018
_chemical_formula_sum            'Cd3.88 Mo3.88 O16 W0.12 Yb0.08'
_chemical_formula_weight         1100.26
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.15539(12)
_cell_length_b                   5.15539(12)
_cell_length_c                   11.1920(4)
_cell_measurement_reflns_used    1514
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      40.5420
_cell_measurement_theta_min      4.3160
_cell_volume                     297.461(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2678
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.624
_diffrn_reflns_theta_min         4.352
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    6.142
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.758
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       0.069(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.0996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                440
_reflns_number_total             474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-262-164.cif
_cod_data_source_block           1
_cod_original_cell_volume        297.461(17)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1561108
_shelxl_version_number           2014/6
_shelx_res_checksum              81806
_shelx_hkl_checksum              68882