A stable dual-emitting dye@LMOF luminescence probe for the rapid and visible detection of organophosphorous pesticides in aqueous media
Zhang, Jie; Zhou, Wendi; Zhai, Lijun; Niu, Xiaoyan; Hu, Tuoping; CrystEngComm 22 (2020) 1050–1056; doi:10.1039/C9CE01846H

data_7239671
_publ_section_title
;
 A stable dual-emitting dye@LMOF luminescence probe for the rapid and
 visible detection of organophosphorous pesticides in aqueous media
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1050
_journal_page_last               1056
_journal_paper_doi               10.1039/C9CE01846H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C78 H46 Cd3 N4 O18'
_chemical_formula_sum            'C78 H46 Cd3 N4 O18'
_chemical_formula_weight         1664.39
_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
_audit_creation_date             2017-09-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-10-19 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                105.376(8)
_cell_angle_beta                 96.152(9)
_cell_angle_gamma                105.879(9)
_cell_formula_units_Z            1
_cell_length_a                   11.143(6)
_cell_length_b                   14.102(7)
_cell_length_c                   16.943(9)
_cell_measurement_reflns_used    2618
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.421
_cell_measurement_theta_min      2.514
_cell_volume                     2422(2)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13452
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.578
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9702
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5055
_reflns_number_total             9702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01846h2.cif
_cod_data_source_block           p_sq
_cod_depositor_comments
;Adding full bibliography for 7239671.cif.

 Adding full bibliography for 7239671.cif.
;
_cod_database_code               7239671
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.838
_shelx_estimated_absorpt_t_min   0.790
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C11-C10
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cd2, N1, N2, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_shelx_res_checksum              99141
_shelx_fab_checksum              4763
_olex2_submission_special_instructions 'No special instructions were received'