3D Lanthanide Metal‒Organic Frameworks Based on Mono-, Tri-, and Heterometallic Tetranuclear Clusters as Highly Selective and Sensitive Luminescent Sensor for Fe3+ and Cu2+ Ions
Zhang, Huijie; Fan, Ruiqing; Chen, Wei; Fan, Jizhuang; Dong, Yuwei; Song, Yang; Du, Xi; Wang, Ping; Yang, Yulin; Crystal Growth & Design 16 (2016) 5429–; doi:10.1021/acs.cgd.6b00903

data_4516581
_publ_section_title
;
 3D Lanthanide Metal--Organic Frameworks Based on Mono-, Tri-, and
 Heterometallic Tetranuclear Clusters as Highly Selective and Sensitive
 Luminescent Sensor for Fe3+ and Cu2+ Ions
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5429
_journal_paper_doi               10.1021/acs.cgd.6b00903
_journal_volume                  16
_journal_year                    2016
_chemical_formula_sum            'C16 H13 Eu N0 O12'
_chemical_formula_weight         549.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.008(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.286(2)
_cell_length_b                   10.3078(12)
_cell_length_c                   13.5214(17)
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.414
_cell_measurement_theta_min      3.070
_cell_volume                     3322.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_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  0.0653
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9723
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         3.070
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2431
_reflns_number_total             3316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg6b00903_si_001.cif
_cod_data_source_block           z1
_cod_original_cell_volume        3322.6(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516581
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.544
_shelx_estimated_absorpt_t_max   0.615
_shelx_hkl_checksum              47447