Single crystals of cyclodimeric zinc(ii) complexes containing 9,10-bis((isoquinolin-5-yloxy)methyl)anthracene: reversible adsorption of target molecules and recognition of CH2I2 in an SCSC mode
Kim, Gyeongwoo; Han, Jihun; Kim, Dongwon; Jung, Ok-Sang; CrystEngComm 25 (2023) 5077–5084; doi:10.1039/D3CE00671A

data_7247220
_publ_section_title
;
 Single crystals of cyclodimeric zinc(ii) complexes containing
 9,10-bis((isoquinolin-5-yloxy)methyl)anthracene: reversible adsorption of
 target molecules and recognition of CH2I2 in an SCSC mode
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5077
_journal_page_last               5084
_journal_paper_doi               10.1039/D3CE00671A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C88 H88 Cl4 N4 O9 Zn2'
_chemical_formula_weight         1618.16
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-07-04 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.71(3)
_cell_angle_beta                 102.08(3)
_cell_angle_gamma                104.65(3)
_cell_formula_units_Z            2
_cell_length_a                   11.135(2)
_cell_length_b                   19.665(4)
_cell_length_c                   21.122(4)
_cell_measurement_reflns_used    68101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.521
_cell_measurement_theta_min      0.424
_cell_volume                     4082(2)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.722
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.740
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.722
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37941
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.722
_diffrn_reflns_theta_full        26.359
_diffrn_reflns_theta_max         32.977
_diffrn_reflns_theta_min         1.194
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_refine_diff_density_max         0.791
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_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         19656
_refine_ls_number_restraints     1767
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1547P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8850
_reflns_number_total             19656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00671a2.cif
_cod_data_source_block           ZnCl2_original_THF
_cod_depositor_comments
'Adding full bibliography for 7247220--7247223.cif.'
_cod_original_cell_volume        4082.5(17)
_cod_database_code               7247220
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              54187