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_7247221
_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_moiety         'C46 H38 Cl4 N4 O2 Zn2, 2(C6 H7 N)'
_chemical_formula_sum            'C58 H52 Cl4 N6 O2 Zn2'
_chemical_formula_weight         1137.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2023-07-04 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   23.836(4)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.38
_cell_volume                     2625.0(8)
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_collection       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            153310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         2.040
_diffrn_source                   'Ius Microfocus'
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
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_refine_diff_density_max         0.356
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_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5383
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0449P)^2^+3.9546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4097
_reflns_number_total             5383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00671a2.cif
_cod_data_source_block           ZnCl_Aniline_Ex
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247220--7247223.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247221
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              61280