Lanthanide ternary mixed-ligand coordination polymers as fluorescent sensors for the sensitive and selective detection of chlorogenic acid
Wang, Xiong; Xu, Qi-Wei; Wei, Ming Ming; Chen, Jingyao; Wang, Honghao; Li, Xia; CrystEngComm  (2022) –; doi:10.1039/D2CE00954D

data_7245312
_publ_section_title
;
 Lanthanide ternary mixed-ligand coordination polymers as fluorescent
 sensors for the sensitive and selective detection of chlorogenic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00954D
_journal_year                    2022
_chemical_formula_moiety         'C29 H19 Dy N5 O7'
_chemical_formula_sum            'C29 H19 Dy N5 O7'
_chemical_formula_weight         711.99
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9218(3)
_cell_length_b                   17.3785(5)
_cell_length_c                   18.6160(6)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.521
_cell_measurement_theta_min      3.075
_cell_volume                     2560.22(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0510
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40570
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7812.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.375
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0270P)^2^+5.9420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4767
_reflns_number_total             5899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00954d2.cif
_cod_data_source_block           222_CCDC1
_cod_database_code               7245312
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.716
_shelx_estimated_absorpt_t_min   0.422
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H7A_$1-H23_$2
 2.2 with sigma of 0.02
3.a Rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3), C26(H26), C23(H23), C24(H24), C12(H12), C2(H2), C19(H19),
 C16(H16), C9(H9), C15(H15), C27(H27), C18(H18), C1(H1), C10(H10), C8(H8),
 C11(H11)
;
_shelx_res_checksum              35003
_shelx_hkl_checksum              40705
_olex2_submission_special_instructions 'No special instructions were received'