A family of doped lanthanide metal‒organic frameworks for wide-range temperature sensing and tunable white light emission
Yang, Yan; Chen, Lian; Jiang, Feilong; Yu, Muxin; Wan, Xiuyan; Zhang, Bo; Hong, Maochun; Journal of Materials Chemistry C 5 (2017) 1981–; doi:10.1039/C6TC05316E

data_7236458
_publ_section_title
;
 A family of doped lanthanide metal--organic frameworks for wide-range
 temperature sensing and tunable white light emission
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1981
_journal_paper_doi               10.1039/C6TC05316E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C10.5 H4.5 N0.5 O5 Tb0.5'
_chemical_formula_weight         297.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-09-20 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5052(2)
_cell_length_b                   17.3256(4)
_cell_length_c                   12.0864(3)
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.8430
_cell_measurement_theta_min      4.4430
_cell_volume                     1781.02(7)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6711
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.356
_diffrn_reflns_theta_min         4.460
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    20.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44354
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+12.2841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1585
_reflns_number_total             1820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6tc05316e2.cif
_cod_data_source_block           TbL
_cod_original_formula_sum        'C10.50 H4.50 N0.50 O5 Tb0.50'
_cod_database_code               7236458
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              1176
_shelx_hkl_checksum              45060