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_7240010
_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         'C20 H17 Cd0.5 Cl N3 O2'
_chemical_formula_sum            'C20 H17 Cd0.5 Cl N3 O2'
_chemical_formula_weight         423.02
_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
_atom_sites_solution_primary     iterative
_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                90
_cell_angle_beta                 97.736(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1061(5)
_cell_length_b                   16.0142(5)
_cell_length_c                   17.5495(7)
_cell_measurement_reflns_used    6215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.36
_cell_volume                     3649.8(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26620
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_min         2.226
_exptl_absorpt_coefficient_mu    0.796
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     639
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0822P)^2^+5.0051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4530
_reflns_number_total             5301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00140f2.cif
_cod_data_source_block           5
_cod_original_formula_sum        'C20 H17 Cd0.50 Cl N3 O2'
_cod_database_code               7240010
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O1, C4, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C14(H14b,H14a), C12(H12a,H12b), C15(H15a,H15b)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C10(H10), C8(H8), C9(H9), C19(H19), C17(H17), C18(H18),
 C20(H20)
;
_shelx_res_checksum              62111
_olex2_submission_special_instructions 'No special instructions were received'