Two entangled Cd(II) MOFs of sebacic acid and bis(2-methyl-imidazole) ligands for selective sensing of Fe3+
Zhao, Fang-Hua; Huang, Long-Wei; He, Yuan-Chun; Yan, Xiao-Qing; Li, Zhong-Lin; Jia, Xin-Meng; Feng, Rui; Li, Jia-Xing; You, Jin-Mao; Inorganica Chimica Acta 499 (2020) 119184–; doi:10.1016/j.ica.2019.119184

data_1565686
_publ_section_title
;
 Two entangled Cd(II) MOFs of sebacic acid and bis(2-methyl-imidazole)
 ligands for selective sensing of Fe3+
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119184
_journal_paper_doi               10.1016/j.ica.2019.119184
_journal_volume                  499
_journal_year                    2020
_chemical_formula_sum            'C26 H34 Cd N4 O4'
_chemical_formula_weight         578.97
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                110.794(3)
_cell_angle_beta                 107.596(3)
_cell_angle_gamma                91.783(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1864(7)
_cell_length_b                   11.5213(7)
_cell_length_c                   11.5670(7)
_cell_measurement_reflns_used    7790
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.50
_cell_volume                     1312.34(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '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  0.0643
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23847
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_min         2.501
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0307P)^2^+1.2016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4463
_reflns_number_total             5394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-499-119184.cif
_cod_data_source_block           mo_0509_2_0m
_cod_original_cell_volume        1312.34(14)
_cod_database_code               1565686
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.845