Functional microscale single-phase white emission lanthanide MOF for tunable fluorescent sensing and water quality monitoring
Sun, Tiancheng; Wang, Ping; Fan, Ruiqing; Chen, Wei; Hao, Sue; Yang, Yulin; Journal of Materials Chemistry C 7 (2019) 3598–; doi:10.1039/C8TC05968C

data_7237572
_publ_section_title
;
 Functional microscale single-phase white emission lanthanide MOF for
 tunable fluorescent sensing and water quality monitoring
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3598
_journal_paper_doi               10.1039/C8TC05968C
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C14 H12 Gd N O10'
_chemical_formula_weight         511.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-12 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                110.206(2)
_cell_angle_beta                 94.086(2)
_cell_angle_gamma                103.083(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9791(9)
_cell_length_b                   11.7581(18)
_cell_length_c                   12.574(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      2.983
_cell_volume                     797.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0264
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5439
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.218
_exptl_absorpt_correction_T_max  0.411
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_description       flake
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2472
_reflns_number_total             2776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05968c2.cif
_cod_data_source_block           S_CCDC1
_cod_database_code               7237572
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.364
_shelx_estimated_absorpt_t_max   0.431
_shelx_res_checksum              39580
_shelx_hkl_checksum              39017