Supramolecular assemblies of Zn(II) complexes with D-π-A ligand for sensing specific organic molecules
huang, ziqing; Chen, Jia-Qi; Zhao, Shu-Man; Qiu, Zhao-Feng; Zhao, Yue; Sun, Wei-Yin; CrystEngComm  (2022) –; doi:10.1039/D2CE00452F

data_7244797
_publ_section_title
;
 Supramolecular assemblies of Zn(II) complexes with D-\p-A ligand for
 sensing specific organic molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00452F
_journal_year                    2022
_chemical_formula_moiety         'C46 H32 N12 Zn, 2(N O3), 3.5(C H4 O)'
_chemical_formula_sum            'C49.5 H46 N14 O9.5 Zn'
_chemical_formula_weight         1057.72
_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             2021-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                78.414(3)
_cell_angle_beta                 79.587(3)
_cell_angle_gamma                72.876(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7701(5)
_cell_length_b                   14.3922(8)
_cell_length_c                   18.8489(10)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.835
_cell_measurement_theta_min      2.830
_cell_volume                     2208.5(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.013
_diffrn_reflns_theta_min         2.099
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1331 before and 0.0879 after correction.
The Ratio of minimum to maximum transmission is 0.8066.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yelllow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         8099
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0570
_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^)+(0.1131P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5962
_reflns_number_total             8099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00452f2.cif
_cod_data_source_block           assembly-1
_cod_database_code               7244797
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H17(0.042) H15(0.041) H24(0.046) H32(0.045) H21(0.052) H38(0.046)
 H20(0.046) H35(0.048) H9(0.044) H12(0.052) H30(0.045) H10(0.056) H27(0.048)
 H7(0.051) H23(0.047) H37(0.052) H22(0.052) H8(0.05) H47(0.058) H26(0.055)
 H36(0.055) H48(0.058) H1(0.06) H25(0.052) H41(0.063) H11(0.06) H4(0.056)
 H40(0.058) H5(0.058) H44(0.075) H2(0.067) H43(0.078)
 Fixed X: H17(0.530384) H15(0.257823) H24(0.679072) H32(0.344538)
 H21(0.830915) H38(0.11442) H20(0.683833) H35(0.139637) H9(0.217684)
 H12(0.109058) H30(0.738015) H10(0.052986) H27(0.854353) H7(0.288326)
 H23(0.628545) H37(-0.074197) H22(0.795869) H8(0.296522) H47(0.251066)
 H26(0.98319) H36(-0.062955) H48(0.531958) H1(0.54125) H25(0.897914)
 H41(0.813897) H11(0.000304) H4(0.54181) H40(0.752649) H5(0.5225) H44(0.459538)
 H2(0.878584) H43(0.526306)
 Fixed Y: H17(0.173354) H15(0.452127) H24(0.340665) H32(0.164047) H21(-
 0.095428) H38(0.181281) H20(0.042708) H35(0.128929) H9(0.446248) H12(0.549393)
 H30(0.264848) H10(0.60302) H27(0.344277) H7(0.237992) H23(0.033529)
 H37(0.115325) H22(-0.101415) H8(0.275308) H47(0.35331) H26(0.4085)
 H36(0.086096) H48(0.506467) H1(0.058897) H25(0.403537) H41(0.237767)
 H11(0.656489) H4(0.473936) H40(0.270908) H5(0.441583) H44(0.09085)
 H2(0.138858) H43(0.054113)
 Fixed Z: H17(0.575736) H15(0.522145) H24(0.36726) H32(0.084918) H21(0.476711)
 H38(0.397085) H20(0.531131) H35(0.16025) H9(0.21449) H12(0.439669)
 H30(0.066267) H10(0.225734) H27(0.120226) H7(0.694779) H23(0.293939)
 H37(0.370233) H22(0.357443) H8(0.808675) H47(0.911112) H26(0.189878)
 H36(0.251488) H48(0.935375) H1(-0.241661) H25(0.314775) H41(-0.168951)
 H11(0.339502) H4(0.710041) H40(-0.049752) H5(0.596745) H44(-0.002183) H2(-
 0.382474) H43(-0.120023)
;
_shelx_res_checksum              41363
_shelx_hkl_checksum              92790
_shelx_fab_checksum              99176
_olex2_submission_special_instructions 'No special instructions were received'