Two new Cd^II^ MOFs of 1,4-bis(1<i>H</i>-benzimidazol-1-yl)butane and flexible dicarboxylate ligands: luminescence sensing towards Fe^3+^
Zhao, Fang-Hua; Li, Shi-Yao; Guo, Wen-Yu; Zhao, Zi-Hao; Guo, Xiao-Wen; Li, Yu-Shuo; Fan, Sheng-Qing; Li, Zhong-Lin; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620013698

data_2022263
_publ_section_title
;
 Two new Cd^II^ MOFs of 1,4-bis(1<i>H</i>-benzimidazol-1-yl)butane and
 flexible dicarboxylate ligands: luminescence sensing towards Fe^3+^
;
_journal_coeditor_code           SK3754
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620013698
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cd (C7 H10 O4) (C18 H18 N4)], 4H2 O'
_chemical_formula_moiety         'C25 H28 Cd N4 O4, 4(H2 O)'
_chemical_formula_sum            'C25 H36 Cd N4 O8'
_chemical_formula_weight         632.98
_chemical_name_systematic
'Poly[[[\m~2~-1,4-bis(1<i>H</i>-benzimidazol-1-yl)butane](\m~2~-heptanedioato)cadmium(II)] tetrahydrate]'
_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'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.493(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0047(8)
_cell_length_b                   16.5608(17)
_cell_length_c                   19.4709(18)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.46
_cell_volume                     2769.3(5)
_computing_cell_refinement
;
SMART (Bruker, 2016)
;
_computing_data_collection
;
SMART (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2016)
;
_computing_publication_material
;
SHELXTL (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 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  0.1149
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63262
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.460
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2016; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+9.6980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                4046
_reflns_number_total             5396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3754sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022263
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.856
_shelx_hkl_checksum              97090
_shelx_res_checksum              56475
_cod_database_fobs_code 2022263