3d-4f Metal-Organic Framework with Dual Luminescent Centers That Efficiently Discriminates the Isomer and Homologues of Small Organic Molecules.
Zeng, Guang; Xing, Shanghua; Wang, Xiuru; Yang, Yulin; Ma, Dingxuan; Liang, Hongwei; Gao, Lu; Hua, Jia; Li, Guanghua; Shi, Zhan; Feng, Shouhua; Inorganic chemistry 55 (2016) 1089–1095; doi:10.1021/acs.inorgchem.5b02193

data_4344756
_publ_section_title
;
 3d-4f Metal-Organic Framework with Dual Luminescent Centers That
 Efficiently Discriminates the Isomer and Homologues of Small Organic
 Molecules.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1089
_journal_page_last               1095
_journal_paper_doi               10.1021/acs.inorgchem.5b02193
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C46 H48 Cu4 I4 N3 O13 Tb'
_chemical_formula_sum            'C46 H48 Cu4 I4 N3 O13 Tb'
_chemical_formula_weight         1771.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.16(3)
_cell_angle_beta                 100.31(3)
_cell_angle_gamma                97.16(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6050(19)
_cell_length_b                   16.769(3)
_cell_length_c                   21.155(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3199.4(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31683
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.433
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    4.381
_exptl_absorpt_correction_T_max  0.4587
_exptl_absorpt_correction_T_min  0.3701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14456
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0765P)^2^+8.3258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10454
_reflns_number_total             14456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02193_si_005.cif
_cod_data_source_block           sad
_cod_original_cell_volume        3199.5(12)
_cod_database_code               4344756
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              22137
_shelx_hkl_checksum              17023