Five water-stable luminescent CdII-based metal-organic frameworks as sensors for highly sensitive and selective detection of acetylacetone, Fe3+ and Cr2O72- ions
Yong-Sheng, Shi; Liu, Dong; Fu, Lianshe; Li, Yuehua; Dong, Gui-Ying; CrystEngComm  (2020) –; doi:10.1039/D0CE00140F

data_7240012
_publ_section_title
;
 Five water-stable luminescent CdII-based metal-organic frameworks as
 sensors for highly sensitive and selective detection of acetylacetone,
 Fe3+ and Cr2O72- ions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00140F
_journal_year                    2020
_chemical_formula_moiety         'C38 H30 Cd Cl2 N6 O4'
_chemical_formula_sum            'C38 H36.7 Cd Cl2 N6 O6.85'
_chemical_formula_weight         870.33
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-12 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                91.228(4)
_cell_angle_beta                 101.525(4)
_cell_angle_gamma                90.458(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6284(6)
_cell_length_b                   10.2786(4)
_cell_length_c                   18.7313(9)
_cell_measurement_reflns_used    6125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.35
_cell_volume                     1815.83(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.862
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42308
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.032
_diffrn_reflns_theta_min         2.618
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_refine_diff_density_max         2.311
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1239P)^2^+1.9640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7527
_reflns_number_total             9988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00140f2.cif
_cod_data_source_block           4
_cod_database_code               7240012
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C26(H26A,H26B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C28(H28), C12(H12), C13(H13), C29(H29), C3(H3), C36(H36),
 C14(H14), C20(H20), C33(H33), C34(H34), C35(H35), C31(H31), C17(H17), C30(H30),
  C18(H18), C19(H19)
;
_shelx_res_checksum              24530
_shelx_fab_checksum              62764
_olex2_submission_special_instructions 'No special instructions were received'