New 1,4-naphthalenedicarboxylic acid- and 3,5-bis(benzimidazol-2-yl)pyridine-appended d<sup>10</sup>-configuration-based coordination polymers as recoverable turn-off luminescent sensors for tetracycline.
Xiao, Yao; Luo, Jing; Wang, Jun; Lu, Lu; Prakash, Om; Srivastava, Shreya; Muddassir, Mohd; Kumar, Abhinav; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5888–5895; doi:10.1039/d5dt00025d

data_7719017
_publ_section_title
;
 New 1,4-naphthalenedicarboxylic acid- and
 3,5-bis(benzimidazol-2-yl)pyridine-appended
 d<sup>10</sup>-configuration-based coordination polymers as recoverable
 turn-off luminescent sensors for tetracycline.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5888
_journal_page_last               5895
_journal_paper_doi               10.1039/d5dt00025d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C62 H38 N10 O8 Zn'
_chemical_formula_sum            'C62 H38 N10 O8 Zn'
_chemical_formula_weight         1116.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2024-11-24 deposited with the CCDC.	2025-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.7204(8)
_cell_length_b                   13.1135(5)
_cell_length_c                   9.3165(3)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      28.276
_cell_measurement_theta_min      3.107
_cell_volume                     2525.25(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0543
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32662
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         1.971
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.8930.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.025(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.0134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                5846
_reflns_number_total             6234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00025d2.cif
_cod_data_source_block           1
_cod_database_code               7719017
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.896
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.975(9)
 0.025(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3A), C4(H4A), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C24(H24), C28(H28), C29(H29),
  C30(H30), C31(H31)
5.b Tetrahedral OH refined with riding coordinates:
 O3(H3)
;
_shelx_res_checksum              98777
_shelx_hkl_checksum              49344
_olex2_submission_special_instructions 'No special instructions were received'