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_4345251
_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            'C74 H52 N6 Ni O12 S4'
_chemical_formula_weight         1404.16
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                80.717(3)
_cell_angle_beta                 71.753(3)
_cell_angle_gamma                69.052(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7139(18)
_cell_length_b                   12.971(2)
_cell_length_c                   14.486(3)
_cell_measurement_reflns_used    2983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.567
_cell_measurement_theta_min      2.305
_cell_volume                     1616.4(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0192
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9193
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.481
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0647P)^2^+0.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4331
_reflns_number_total             5682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03075_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4345250--4345252.cif.'
_cod_database_code               4345251
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68050
_shelx_hkl_checksum              86289