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_7237569
_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 N Nd O10'
_chemical_formula_weight         498.49
_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                110.247(5)
_cell_angle_beta                 94.315(6)
_cell_angle_gamma                103.043(5)
_cell_formula_units_Z            2
_cell_length_a                   6.043(3)
_cell_length_b                   11.817(6)
_cell_length_c                   12.667(7)
_cell_measurement_reflns_used    2855
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      2.983
_cell_volume                     815.0(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5573
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.738
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.242
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       flake
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+1.5249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2717
_reflns_number_total             2855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05968c2.cif
_cod_data_source_block           1
_cod_database_code               7237569
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.388
_shelx_estimated_absorpt_t_max   0.443
_shelx_res_checksum              39960
_shelx_hkl_checksum              8071