Strong positive allosteric cooperativity in ternary complexes based on hydrogen-bonded aromatic amide macrocycles
Peng, Zhiyong; Guo, Xuwen; Xu, Weitao; Li, Jian; Deng, Pengchi; Xiao, Xin; Feng, Wen; Yuan, Lihua; Chemical Communications  (2019) –; doi:10.1039/C9CC00925F

data_7123229
_publ_section_title
;
 Strong positive allosteric cooperativity in ternary complexes based on
 hydrogen-bonded aromatic amide macrocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00925F
_journal_year                    2019
_chemical_formula_sum            'C136 H188 Cl12 N8 O28'
_chemical_formula_weight         2808.33
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-19 deposited with the CCDC.    2019-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2239(4)
_cell_length_b                   27.2239(4)
_cell_length_c                   20.9401(13)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.2610
_cell_measurement_theta_min      4.1670
_cell_volume                     15519.6(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12297
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        65.967
_diffrn_reflns_theta_max         65.967
_diffrn_reflns_theta_min         4.200
_exptl_absorpt_coefficient_mu    2.503
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.000047(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6696
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.1642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+203.4320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3189
_refine_ls_wR_factor_ref         0.3339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3959
_reflns_number_total             6696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00925f2.cif
_cod_data_source_block           111
_cod_original_cell_volume        15519.6(11)
_cod_database_code               7123229
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.690
_shelx_res_checksum              95188