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_7244799
_publ_section_title
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 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         'C35 H22 N8 O4 Zn, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C39.5 H32.5 N9.5 O5.5 Zn'
_chemical_formula_weight         793.61
_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             2021-06-19
_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                68.187(6)
_cell_angle_beta                 82.616(7)
_cell_angle_gamma                80.538(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2514(17)
_cell_length_b                   12.824(2)
_cell_length_c                   16.624(3)
_cell_measurement_reflns_used    4527
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.717
_cell_measurement_theta_min      2.522
_cell_volume                     1801.2(5)
_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      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16347
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         2.515
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7586.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.085
_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     442
_refine_ls_number_reflns         8119
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0694P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6008
_reflns_number_total             8119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00452f2.cif
_cod_data_source_block           assembly-2
_cod_original_cell_volume        1801.3(6)
_cod_database_code               7244799
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.918
_olex2_refinement_description
;
1. Others
 Fixed Sof: Zn1(0.95) Zn1A(0.05)
 Fixed Uiso: H21(0.03) H24(0.031) H4(0.032) H27(0.032) H25(0.034) H12(0.036)
 H19(0.032) H30(0.032) H26(0.033) H16(0.038) H32(0.041) H33(0.04) H29(0.031)
 H2(0.04) H1(0.042) H13(0.044) H15(0.045) H34(0.049) H14(0.046) H9(0.049)
 H10(0.068) H35(0.084)
 Fixed X: H21(0.173864) H24(-0.045158) H4(-0.475055) H27(-0.341301) H25(-
 0.280167) H12(-0.347536) H19(0.451316) H30(0.791748) H26(-0.430603)
 H16(0.496567) H32(0.488177) H33(0.311867) H29(0.618222) H2(-0.078296) H1(-
 0.137183) H13(0.070325) H15(0.507861) H34(0.964924) H14(0.291322) H9(-
 0.282951) H10(-0.441468) H35(0.866569)
 Fixed Y: H21(0.744808) H24(0.753353) H4(0.183463) H27(0.502655) H25(0.759501)
 H12(0.395847) H19(0.564543) H30(0.768627) H26(0.629226) H16(0.382023)
 H32(0.991044) H33(0.87602) H29(0.650419) H2(0.097618) H1(-0.08159)
 H13(0.254547) H15(0.226683) H34(0.880081) H14(0.165821) H9(0.695462)
 H10(0.78117) H35(1.162993)
 Fixed Z: H21(0.380927) H24(0.452749) H4(0.426127) H27(0.450445) H25(0.51824)
 H12(0.103987) H19(0.260424) H30(0.244367) H26(0.519855) H16(0.261792)
 H32(0.30881) H33(0.326714) H29(0.267552) H2(0.522291) H1(0.593529)
 H13(0.24645) H15(0.219792) H34(0.244632) H14(0.207897) H9(0.107334) H10(-
 0.001765) H35(0.280975)
;
_shelx_res_checksum              8602
_shelx_hkl_checksum              98805
_shelx_fab_checksum              96193
_olex2_submission_special_instructions 'No special instructions were received'