EuKNaTaO5: Crystal Growth, Structure and Photoluminescence Property
Irina P. Roof; Mark D. Smith; Sangmoon Park; Hans-Conrad zur Loye; Journal of the American Chemical Society 131 (2009) 4202–4203; doi:10.1021/ja8100769

data_4104100
_publ_section_title
;
 EuKNaTaO5: Crystal Growth, Structure and Photoluminescence Property
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4202
_journal_page_last               4203
_journal_paper_doi               10.1021/ja8100769
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'Eu K Na O5 Ta'
_chemical_formula_sum            'Eu K Na O5 Ta'
_chemical_formula_weight         475.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   none
_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                   5.6878(2)
_cell_length_b                   5.6878(2)
_cell_length_c                   8.2258(2)
_cell_measurement_reflns_used    3611
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      40.200
_cell_measurement_theta_min      4.356
_cell_volume                     266.113(15)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6039
_diffrn_reflns_theta_full        40.23
_diffrn_reflns_theta_max         40.23
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    33.015
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.928
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       0.0034(4)
_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   1.168
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0176P)^2^+0.3349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                499
_reflns_number_total             531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8100769_si_001.cif
_cod_data_source_block           ivp2001s
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4104100