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_4124194
_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         'C34 H38 N6 O5, 1 C2 H3 N1'
_chemical_formula_sum            'C36 H41 N7 O5'
_chemical_formula_weight         651.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.8020(10)
_cell_angle_beta                 105.3960(10)
_cell_angle_gamma                100.8650(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0155(3)
_cell_length_b                   12.3473(3)
_cell_length_c                   12.6380(4)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.68
_cell_volume                     1669.22(8)
_computing_cell_refinement       'APEX II V2010.11.3 (Bruker, 2012)'
_computing_data_collection       'APEX II V2010.11.3 (Bruker, 2012)'
_computing_data_reduction        'APEX II V2010.11.3 (Bruker, 2012)'
_computing_molecular_graphics    'SHELXLTL (Bruker, 2012)'
_computing_publication_material  'SHELXLTL (Bruker, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24434
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_type   'Semi-empirical from equivalents'
_exptl_absorpt_process_details
;
Correction for absorption of the sample was made using program APEX II V2010.11.3 (Bruker, 2012). 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.7303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                5095
_reflns_number_total             6845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b05839_si_004.cif
_cod_data_source_block           mo_13093_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124192--4124194.cif.
;
_cod_original_cell_volume        1669.21(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4124194