Coordinating nature of M<sub>6</sub>L<sub>12</sub> double-stranded macrocycles: co-ligand competition of perchlorate, water, and acetonitrile depending on metal(II) ions.
An, Seonghyeon; Han, Jihun; Kim, Dongwon; Lee, Haeri; Jung, Ok-Sang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9692–9699; doi:10.1039/d4dt00902a

data_7716036
_publ_section_title
;
 Coordinating nature of M<sub>6</sub>L<sub>12</sub> double-stranded
 macrocycles: co-ligand competition of perchlorate, water, and
 acetonitrile depending on metal(II) ions.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9692
_journal_page_last               9699
_journal_paper_doi               10.1039/d4dt00902a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C281 H373 Cl12 N27 O54 Si12 Zn6'
_chemical_formula_weight         6147.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-24 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.58(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.489(5)
_cell_length_b                   34.525(7)
_cell_length_c                   43.539(9)
_cell_measurement_reflns_used    584495
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.458
_cell_volume                     38133(13)
_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_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            348627
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         33.711
_diffrn_reflns_theta_min         1.058
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       block
_exptl_crystal_F_000             12928
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.940
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2947
_refine_ls_number_reflns         92889
_refine_ls_number_restraints     8640
_refine_ls_restrained_S_all      1.927
_refine_ls_R_factor_all          0.2589
_refine_ls_R_factor_gt           0.1910
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5241
_refine_ls_wR_factor_ref         0.5596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38791
_reflns_number_total             92889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00902a2.cif
_cod_data_source_block           ZnClO42_mDCPPS
_cod_depositor_comments
'Adding full bibliography for 7716032--7716036.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7716036
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              5207
_shelx_fab_checksum              94900