New two-dimensional Cd(ii) coordination networks bearing benzimidazolyl-based linkers as bifunctional chemosensors for the detection of acetylacetone and Fe3+
Shi, Yong-Sheng; Li, Yue-Hua; Cui, Guang-Hua; Dong, Gui-Ying; CrystEngComm 22 (2020) 905–914; doi:10.1039/C9CE01819K

data_7239666
_publ_section_title
;
 New two-dimensional Cd(ii) coordination networks bearing
 benzimidazolyl-based linkers as bifunctional chemosensors for the
 detection of acetylacetone and Fe3+
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              905
_journal_page_last               914
_journal_paper_doi               10.1039/C9CE01819K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         '0.5(C64 H64 Cd2 N8 O8), 0.7(C2 H6 O1)'
_chemical_formula_sum            'C33.4 H36.2 Cd N4 O4.7'
_chemical_formula_weight         681.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.030(3)
_cell_angle_gamma                90
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_cell_length_c                   19.165(2)
_cell_measurement_reflns_used    1986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.76
_cell_volume                     3108.3(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18630
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.294
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_correction_T_min  0.8319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1401
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.064
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.0170(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1372P)^2^+4.6344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2735
_reflns_number_total             3150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01819k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7239666--7239667.cif.

 Adding full bibliography for 7239666--7239667.cif.
;
_cod_original_cell_volume        3108.3(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C33.40 H36.20 Cd N4 O4.70'
_cod_database_code               7239666
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              84547