Three multi-responsive luminescent Zn-CPs for the detection of antibiotics/cations/anions in aqueous media
Fan, Chuanbin; Huang, Guimei; Xing, Zhiyong; Wang, Junli; Pang, Yaqin; Huang, Qingping; Huang, Shifu; Zong, Ziao; Guo, Feng; CrystEngComm 25 (2023) 593–600; doi:10.1039/D2CE01507B

data_7245992
_publ_section_title
;
 Three multi-responsive luminescent Zn-CPs for the detection of
 antibiotics/cations/anions in aqueous media
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              593
_journal_page_last               600
_journal_paper_doi               10.1039/D2CE01507B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C46 H30 N4 O7 Zn)'
_chemical_formula_sum            'C92 H60 N8 O14 Zn2'
_chemical_formula_weight         1632.22
_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             2020-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.1930(10)
_cell_angle_beta                 101.9250(10)
_cell_angle_gamma                92.7300(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2073(6)
_cell_length_b                   15.9899(6)
_cell_length_c                   17.3921(7)
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.648
_cell_measurement_theta_min      2.348
_cell_volume                     3700.1(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'D8 VENTURE '
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42512
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         1.927
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0812 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.9505.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         15017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0257P)^2^+4.8812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10197
_reflns_number_total             15017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01507b2.cif
_cod_data_source_block           3_0m
_cod_depositor_comments
'Adding full bibliography for 7245990--7245992.cif.'
_cod_database_code               7245992
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.899
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C86(H86), C82(H82), C29(H29), C27(H27), C32(H32), C92(H92),
 C55(H55), C22(H22), C25(H25), C13(H13), C81(H81), C19(H19), C40(H40), C3(H3),
 C84(H84), C49(H49), C67(H67), C30(H30), C64(H64), C89(H89), C18(H18), C61(H61),
  C7(H7), C45(H45), C62(H62), C53(H53), C85(H85), C75(H75), C16(H16), C65(H65),
 C11(H11), C76(H76), C59(H59), C91(H91), C4(H4), C15(H15), C36(H36), C42(H42),
 C35(H35), C24(H24), C50(H50), C23(H23), C6(H6), C90(H90), C70(H70), C52(H52),
 C9(H9), C57(H57), C58(H58), C44(H44), C39(H39), C73(H73), C72(H72), C71(H71),
 C38(H38), C10(H10), C79(H79), C43(H43), C78(H78)
;
_olex2_submission_special_instructions 'No special instructions were received'