Embedding Red Emitters in the NbO-Type Metal‒Organic Frameworks for Highly Sensitive Luminescence Thermometry over Tunable Temperature Range
Wang, Shuo; Gong, Mengyao; Han, Xue; Zhao, Dian; Liu, Jingwen; Lu, Yantong; Li, Chunxia; Chen, Banglin; ACS Applied Materials & Interfaces  (2021) –; doi:10.1021/acsami.1c00635

data_4518506
_publ_section_title
;
 Embedding Red Emitters in the NbO-Type Metal--Organic Frameworks for
 Highly Sensitive Luminescence Thermometry over Tunable Temperature Range
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.1c00635
_journal_year                    2021
_chemical_formula_sum            'C29.93 H14.86 N2.93 O15 Zn3'
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_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.9718(16)
_cell_length_b                   18.9718(16)
_cell_length_c                   37.653(8)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    287(2)
_cell_measurement_theta_max      24.607
_cell_measurement_theta_min      2.494
_cell_volume                     11737(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      287(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            30333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.644
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    0.945
_exptl_crystal_density_diffrn    0.723
_exptl_crystal_description       block
_exptl_crystal_F_000             2550
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+28.5084P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2469
_reflns_number_total             3299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c00635_si_002.cif
_cod_data_source_block           ZnPZDDI
_cod_database_code               4518506
_shelxl_version_number           2013-2
_shelx_res_checksum              99285
_shelx_hkl_checksum              41681
_shelx_fab_checksum              39433