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_7240011
_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         'C54 H44 Cd2 Cl4 N8 O8'
_chemical_formula_sum            'C54 H44 Cd2 Cl4 N8 O8'
_chemical_formula_weight         1299.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/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                 98.640(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9929(3)
_cell_length_b                   21.3309(4)
_cell_length_c                   16.5227(2)
_cell_measurement_reflns_used    6124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      2.17
_cell_volume                     5224.19(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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            77199
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_min         2.206
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.113
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         15324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0797P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10601
_reflns_number_total             15324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00140f2.cif
_cod_data_source_block           2
_cod_database_code               7240011
_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, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C46(H46a,H46b), C44(H44a,H44b), C45(H45a,H45b), C43(H43a,H43b), C16(H16a,
 H16b), C47(H47a,H47b), C17(H17a,H17b), C19(H19a,H19b), C18(H18a,H18b),
 C20(H20a,H20b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N7(H7), N6(H6), N4(H4), C31(H31), C34(H34), C7(H7a), C3(H3), C50(H50),
  C11(H11), C23(H23), C24(H24), C14(H14), C51(H51), C13(H13), C12(H12),
 C52(H52), C41(H41), C39(H39), C53(H53), C40(H40), C25(H25), C38(H38), C26(H26)
;
_shelx_res_checksum              82837
_olex2_submission_special_instructions 'No special instructions were received'