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_7247222
_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            'C217 H210 Cl10 N8 O12 Zn4'
_chemical_formula_weight         3737.90
_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
_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                76.66(3)
_cell_angle_beta                 72.73(3)
_cell_angle_gamma                85.85(3)
_cell_formula_units_Z            1
_cell_length_a                   13.164(3)
_cell_length_b                   17.894(4)
_cell_length_c                   21.651(4)
_cell_measurement_reflns_used    150855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_volume                     4739(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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47887
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.212
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             1954
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         23947
_refine_ls_number_restraints     2204
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0757
_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^)+(0.1376P)^2^+3.1169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19006
_reflns_number_total             23947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00671a2.cif
_cod_data_source_block           ZnCl2_oX
_cod_depositor_comments
'Adding full bibliography for 7247220--7247223.cif.'
_cod_original_cell_volume        4738.8(19)
_cod_database_code               7247222
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              767