Lithium chloride selective ion-pair recognition by heteroditopic [2]rotaxanes.
Munasinghe, Vihanga K.; Tay, Hui Min; Manawadu, Dilhan; Pancholi, Jessica; Zhang, Zongyao; Beer, Paul D.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14219–14225; doi:10.1039/d4dt01807a

data_7716827
_publ_section_title
;
 Lithium chloride selective ion-pair recognition by heteroditopic
 [2]rotaxanes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14219
_journal_page_last               14225
_journal_paper_doi               10.1039/d4dt01807a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C117 H136 Br0 Cl I Li0 N6 O8'
_chemical_formula_weight         1916.66
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-05 deposited with the CCDC.	2024-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                80.7200(10)
_cell_angle_beta                 79.3540(10)
_cell_angle_gamma                72.2440(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1239(2)
_cell_length_b                   15.2550(3)
_cell_length_c                   29.0440(4)
_cell_measurement_reflns_used    58795
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.3200
_cell_measurement_theta_min      3.6030
_cell_volume                     6232.31(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5035
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            135494
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.634
_diffrn_reflns_theta_min         3.588
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_description       prism
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         25857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+1.7807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22749
_reflns_number_total             25857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01807a2.cif
_cod_data_source_block           vmhclrot
_cod_depositor_comments          'Adding full bibliography for 7716827.cif.'
_cod_database_code               7716827
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61873
_shelx_fab_checksum              56198