Yttrium(iii) oxomolybdates(vi) as potential host materials for luminescence applications: an investigation of Eu3±doped Y2[MoO4]3 and Y2[MoO4]2[Mo2O7]
Laufer, Sonja; Strobel, Sabine; Schleid, Thomas; Cybinska, Joanna; Mudring, Anja-Verena; Hartenbach, Ingo; New Journal of Chemistry 37 (2013) 1919–; doi:10.1039/c3nj00166k

data_7054114
_publ_section_title
;
 Yttrium(iii) oxomolybdates(vi) as potential host materials for
 luminescence applications: an investigation of Eu3+-doped Y2[MoO4]3 and
 Y2[MoO4]2[Mo2O7]
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1919
_journal_paper_doi               10.1039/c3nj00166k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'Mo3 O12 Y2'
_chemical_formula_weight         657.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2927(2)
_cell_length_b                   7.2927(2)
_cell_length_c                   10.5726(3)
_cell_measurement_reflns_used    4989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     562.29(3)
_computing_cell_refinement       'Denzo (W. Minor & Z. Otwinowski)'
_computing_data_collection       'Nonius Collect-Software'
_computing_data_reduction        'Denzo (W. Minor & Z. Otwinowski)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'four-circle, ccd-detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6614
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    13.513
_exptl_absorpt_correction_T_max  0.6511
_exptl_absorpt_correction_T_min  0.3874
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'programs X-SHAPE and HABITUS by w. Herrendorf, Univ. Giessen, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath-shaped
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(8)
_refine_ls_extinction_coef       0.0038(5)
_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   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+0.7878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                724
_reflns_number_total             771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00166k_2.cif
_cod_data_source_block           c:\crystal\x-red32\y2mo3o12
_cod_original_sg_symbol_H-M      P-421m
_cod_database_code               7054114