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_7244798
_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         'C30 H20 N7 O4 Zn'
_chemical_formula_sum            'C30 H20 N7 O4 Zn'
_chemical_formula_weight         607.90
_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             2021-06-15
_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.
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_cell_angle_alpha                80.467(3)
_cell_angle_beta                 80.137(2)
_cell_angle_gamma                77.540(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0484(5)
_cell_length_b                   11.1794(7)
_cell_length_c                   12.8727(7)
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      53.94
_cell_measurement_theta_min      3.55
_cell_volume                     1241.43(12)
_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.996
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14199
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.940
_diffrn_reflns_theta_min         3.554
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0770 after correction.
The Ratio of minimum to maximum transmission is 0.7976.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.063
_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     379
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0460P)^2^+0.6103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3985
_reflns_number_total             4531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00452f2.cif
_cod_data_source_block           assembly-3
_cod_original_cell_volume        1241.43(13)
_cod_database_code               7244798
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.875
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10(0.026) H13(0.028) H30(0.024) H27(0.029) H8(0.026) H5(0.029)
 H4(0.03) H7(0.026) H15(0.029) H16(0.027) H17(0.027) H23(0.03) H14(0.03)
 H20(0.032) H24(0.036) H28(0.033) H22(0.033) H21(0.036) H2(0.04) H1(0.064)
 Fixed X: H10(0.797195) H13(1.030854) H30(1.457136) H27(1.076583) H8(0.131996)
 H5(0.647385) H4(0.463796) H7(0.315487) H15(1.439993) H16(1.329684)
 H17(0.477421) H23(0.86097) H14(1.288689) H20(0.426742) H24(1.174914)
 H28(1.151375) H22(0.624757) H21(0.402834) H2(-0.040872) H1(0.067366)
 Fixed Y: H10(0.679805) H13(0.577616) H30(0.607941) H27(0.459727) H8(0.875651)
 H5(0.751015) H4(0.771647) H7(0.847315) H15(0.477519) H16(0.570159)
 H17(0.846996) H23(0.852636) H14(0.479099) H20(0.860827) H24(1.012419)
 H28(0.358849) H22(0.913766) H21(0.918039) H2(0.899303) H1(0.792958)
 Fixed Z: H10(0.285716) H13(0.256563) H30(0.839342) H27(0.894268) H8(0.301467)
 H5(0.172236) H4(0.061301) H7(0.413235) H15(0.364958) H16(0.515265)
 H17(0.504681) H23(0.825425) H14(0.233365) H20(0.679028) H24(0.572687)
 H28(1.054046) H22(0.922771) H21(0.850742) H2(0.184688) H1(-0.095229)
;
_shelx_res_checksum              79314
_shelx_hkl_checksum              2759
_olex2_submission_special_instructions 'No special instructions were received'