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_7245315
_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 N5 O7 Tb'
_chemical_formula_sum            'C29 H19 N5 O7 Tb'
_chemical_formula_weight         708.41
_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             2019-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.512(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9316(8)
_cell_length_b                   17.3837(18)
_cell_length_c                   18.6295(19)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.020
_cell_measurement_theta_min      3.071
_cell_volume                     2566.2(5)
_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 0.995
_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  0.0920
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       -24
_diffrn_reflns_number            53575
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.8094.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.022
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0240P)^2^+8.6690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4336
_reflns_number_total             5920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00954d2.cif
_cod_data_source_block           222_CCDC4
_cod_database_code               7245315
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.747
_shelx_estimated_absorpt_t_min   0.485
_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
 H4_$1-H7A_$2
 2.2 with sigma of 0.02
3.a Rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C20(H20), C14(H14), C7(H7), C19(H19), C3(H3A), C25(H25), C4(H4),
 C11(H11), C29(H29), C6(H6), C15(H15), C12(H12), C26(H26), C28(H28), C18(H18),
 C27(H27)
;
_shelx_res_checksum              19695
_shelx_hkl_checksum              82875
_olex2_submission_special_instructions 'No special instructions were received'