Three Zn(ii) coordination polymers constructed with a new amide-thiophene-derived bis-pyridyl ligand as ultrasensitive luminescent sensors for Hg(ii) and purines
Wang, Xiuli; Ma, Jianxin; Xu, Na; Wang, Yue; Sun, Jiayu; Liu, Guocheng; CrystEngComm 23 (2021) 4760–4766; doi:10.1039/D1CE00527H

data_7243103
_publ_section_title
;
 Three Zn(ii) coordination polymers constructed with a new
 amide-thiophene-derived bis-pyridyl ligand as ultrasensitive luminescent
 sensors for Hg(ii) and purines
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4760
_journal_page_last               4766
_journal_paper_doi               10.1039/D1CE00527H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C52 H40 N8 O12 S2 Zn2, 2(H2 O)'
_chemical_formula_sum            'C52 H44 N8 O14 S2 Zn2'
_chemical_formula_weight         1199.81
_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   mixed
_audit_creation_date             2021-04-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-06-10 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.2430(10)
_cell_angle_beta                 109.7700(10)
_cell_angle_gamma                96.0220(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9101(5)
_cell_length_b                   14.8958(6)
_cell_length_c                   16.5644(7)
_cell_measurement_reflns_used    5977
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.32
_cell_volume                     2589.55(19)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         1.460
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         12895
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0474P)^2^+1.2941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9284
_reflns_number_total             12895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00527h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7243103--7243105.cif.'
_cod_database_code               7243103
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.781
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H11A_$2-H11A
 2.3 with sigma of 0.02
 H11A-H11B_$2
 2.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: C44(0.6) H44(0.6) C48(0.6) H48(0.6) C52(0.6) H52(0.6) C54(0.4)
 H54(0.4) C53(0.4) H53(0.4) C55(0.4) H55(0.4)
5.a Free rotating group:
 O11(H11A,H11B), O13(H13A,H13B)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C30(H30A,H30B), C32(H32A,H32B), C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 N7(H7), C1(H1), N3(H3), N6(H6), C5(H5), N2(H2), C8(H8), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C24(H24), C25(H25), C28(H28), C29(H29), C34(H34),
  C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C53(H53), C55(H55)
;
_shelx_res_checksum              66873
_olex2_submission_special_instructions 'No special instructions were received'