Thermodynamics of Halide Binding to a Neutral Bambusuril in Water and Organic Solvents.
Fiala, Tomas; Sleziakova, Kristina; Marsalek, Kamil; Salvadori, Karolina; Sindelar, Vladimir; The Journal of organic chemistry 83 (2018) 1903–1912; doi:10.1021/acs.joc.7b02846

data_4033488
_publ_section_title
;
 Thermodynamics of Halide Binding to a Neutral Bambusuril in Water and
 Organic Solvents.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1903
_journal_page_last               1912
_journal_paper_doi               10.1021/acs.joc.7b02846
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C114 H108 N24 O12, C2 H2 Cl6, 8 (C H Cl3)'
_chemical_formula_sum            'C124 H118 Cl30 N24 O12'
_chemical_formula_weight         3199.92
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2010-09-08 # Formatted by publCIF
;
_cell_angle_alpha                98.852(6)
_cell_angle_beta                 110.605(8)
_cell_angle_gamma                104.194(6)
_cell_formula_units_Z            1
_cell_length_a                   14.0083(12)
_cell_length_b                   15.8585(10)
_cell_length_c                   18.1756(15)
_cell_measurement_reflns_used    3878
_cell_measurement_temperature    119.9
_cell_measurement_theta_max      68.8452
_cell_measurement_theta_min      2.9781
_cell_volume                     3533.4(6)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd.,2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd.,2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd.,2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method
;
  Rotation method data acquisition using \w scans 
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1689
_diffrn_reflns_av_sigmaI/netI    0.2501
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24449
_diffrn_reflns_theta_full        54.24
_diffrn_reflns_theta_max         54.24
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    5.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.36'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.2486
_exptl_crystal_size_mid          0.1445
_exptl_crystal_size_min          0.0935
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2880
_refine_ls_R_factor_gt           0.1364
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3320
_refine_ls_wR_factor_ref         0.4382
_reflns_number_gt                2942
_reflns_number_total             8589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b02846_si_002.cif
_cod_data_source_block           sind_bnbu6_1_6
_cod_depositor_comments          'Adding full bibliography for 4033488.cif.'
_cod_original_cell_volume        3533.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4033488