Exploring the Detection of Metal Ions by Tailoring the Coordination Mode of V-Shaped Thienylpyridyl Ligand in Three MOFs.
Han, Li-Juan; Yan, Wei; Chen, Shu-Guang; Shi, Zhen-Zhen; Zheng, He-Gen; Inorganic chemistry 56 (2017) 2936–2940; doi:10.1021/acs.inorgchem.6b03075

data_4345250
_publ_section_title
;
 Exploring the Detection of Metal Ions by Tailoring the Coordination Mode
 of V-Shaped Thienylpyridyl Ligand in Three MOFs.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2936
_journal_page_last               2940
_journal_paper_doi               10.1021/acs.inorgchem.6b03075
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C51 H31 N3 O10 S2 Zn2'
_chemical_formula_weight         1040.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_beta                 120.35
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.549
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_cell_volume                     6707.639
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11818
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0778P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8025
_reflns_number_total             11818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03075_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4345250--4345252.cif.'
_cod_original_cell_volume        6707.8
_cod_database_code               4345250
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              51610
_shelx_hkl_checksum              27219