Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A Quantitative and Coupled Experiment-Theory Study with Aryl-Triazole-Ether Macrocycles.
Qiao, Bo; Sengupta, Arkajyoti; Liu, Yun; McDonald, Kevin P.; Pink, Maren; Anderson, Joseph R.; Raghavachari, Krishnan; Flood, Amar H.; Journal of the American Chemical Society 137 (2015) 9746–9757; doi:10.1021/jacs.5b05839

data_4124193
_publ_section_title
;
 Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A
 Quantitative and Coupled Experiment-Theory Study with Aryl-Triazole-Ether
 Macrocycles.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9746
_journal_page_last               9757
_journal_paper_doi               10.1021/jacs.5b05839
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C40 H48 N8 Na O7, 2(C H Cl3), I '
_chemical_formula_sum            'C42 H50 Cl6 I N8 Na O7'
_chemical_formula_weight         1141.49
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.552(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.269(3)
_cell_length_b                   13.8644(11)
_cell_length_c                   22.4297(16)
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      2.24
_cell_volume                     10089.1(14)
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'
_computing_structure_refinement  'SHELXTL (Bruker, 2012)'
_computing_structure_solution    'SHELXTL (Bruker, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
'0.50 degree frames measured for 40 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41277
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_correction_T_min  0.7853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G Sheldrick; 2012'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.918
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8559
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+43.6049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                5324
_reflns_number_total             8559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b05839_si_002.cif
_cod_data_source_block           14046
_cod_depositor_comments
'Adding full bibliography for 4124192--4124194.cif.'
_cod_original_cell_volume        10089.1(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4124193