Design of a white-light emitting material based on a mixed-lanthanide metal organic framework
Igoa, Fernando; Peinado, Guzmán; Suescun, Leopoldo; Kremer, Carlos; Torres, Julia; Journal of Solid State Chemistry 279 (2019) 120925–; doi:10.1016/j.jssc.2019.120925

data_1561657
_publ_section_title
;
 Design of a white-light emitting material based on a mixed-lanthanide
 metal organic framework
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120925
_journal_paper_doi               10.1016/j.jssc.2019.120925
_journal_volume                  279
_journal_year                    2019
_chemical_formula_sum            'C24 H36 Dy1.6 Eu0.38 O39 Tb0.02 Zn3'
_chemical_formula_weight         1465.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.632(4)
_cell_length_b                   14.632(4)
_cell_length_c                   15.737(3)
_cell_measurement_reflns_used    15036
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      3.794
_cell_volume                     2917.8(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.83333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \j scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65834
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         3.047
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         930
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0724P)^2^+9.0706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                745
_reflns_number_total             930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2019-279-120925.cif
_cod_data_source_block           ETD_2_02_
_cod_original_cell_volume        2917.7(16)
_cod_original_formula_sum        'C24 H36 Dy1.60 Eu0.38 O39 Tb0.02 Zn3'
_cod_database_code               1561657
_shelx_estimated_absorpt_t_min   0.547
_shelx_estimated_absorpt_t_max   0.834
_shelx_res_checksum              41117
_shelx_hkl_checksum              14394