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_7240013
_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         'C45 H30 Cd2 Cl4 N6 O8'
_chemical_formula_sum            'C45 H37.5 Cd2 Cl4 N6 O11.75'
_chemical_formula_weight         1216.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 91.811(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4777(4)
_cell_length_b                   9.4892(2)
_cell_length_c                   26.8332(4)
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.15
_cell_volume                     4702.55(16)
_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 0.994
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            70559
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    1.196
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             2370
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13816
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+2.4822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10061
_reflns_number_total             13816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00140f2.cif
_cod_data_source_block           3
_cod_original_cell_volume        4702.54(16)
_cod_original_formula_sum        'C45 H37.50 Cd2 Cl4 N6 O11.75'
_cod_database_code               7240013
_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. Restrained distances
 O5-O6 \\sim O5B-O6B \\sim O7-O8 \\sim O7B-O8B
 with sigma of 0.01
 C42-O6 \\sim C42-O6B
 with sigma of 0.01
 C42-O5 \\sim C42-O5B
 with sigma of 0.01
 C6-O8 \\sim C6-O8B
 with sigma of 0.01
 C6-O7 \\sim C6-O7B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O7 \\sim O8 \\sim O5B \\sim O6B \\sim O7B \\sim O8B: within 3.8A with sigma of
0.02 and sigma for terminal atoms of 0.04
O5 \\sim O6 \\sim O7 \\sim O8 \\sim O5B \\sim O6B: within 3.8A with sigma of
0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C36(H36A,H36B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C22(H22),
 C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38),
  C39(H39), C40(H40), C41(H41), C45(H45)
;
_shelx_res_checksum              71798
_shelx_fab_checksum              70987
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'