Efficient green luminescence of terbium oxalate crystals: A case study with Judd-Ofelt theory and single crystal structure analysis and the effect of dehydration on luminescence
Alexander, Dinu; Joy, Monu; Thomas, Kukku; Sisira, S.; Biju, P.R.; Unnikrishnan, N.V.; Sudarsanakumar, C.; Ittyachen, M.A.; Joseph, Cyriac; Journal of Solid State Chemistry 262 (2018) 68–78; doi:10.1016/j.jssc.2018.02.017

data_1561079
_publ_section_title
;
 Efficient green luminescence of terbium oxalate crystals: A case study
 with Judd-Ofelt theory and single crystal structure analysis and the
 effect of dehydration on luminescence
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              68
_journal_page_last               78
_journal_paper_doi               10.1016/j.jssc.2018.02.017
_journal_volume                  262
_journal_year                    2018
_chemical_formula_sum            'C3 H6 O9.65 Tb'
_chemical_formula_weight         355.48
_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'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 114.196(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9608(14)
_cell_length_b                   9.5774(13)
_cell_length_c                   9.9838(13)
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      3.09
_cell_volume                     956.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2015)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS Kappa Apex2 CMOS diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1686
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.945
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    7.428
_exptl_absorpt_correction_T_max  0.311
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruer, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_description       block
_exptl_crystal_F_000             665
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         4.924
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       0.0187(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+17.5380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1651
_reflns_number_total             1686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-262-68.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561079
_shelx_estimated_absorpt_t_min   0.214
_shelx_estimated_absorpt_t_max   0.318
_shelx_res_checksum              57034
_shelx_hkl_checksum              55501