Influence of hydrophobic residues on the binding of CB[7] toward diammonium ions of common ammoniumammonium distance.
Cao, Liping; Škalamera, Đani; Zavalij, Peter Y.; Hostaš, Jiří; Hobza, Pavel; Mlinarić-Majerski, Kata; Glaser, Robert; Isaacs, Lyle; Organic & biomolecular chemistry 13 (2015) 6249–6254; doi:10.1039/c5ob00784d

data_7154491
_publ_section_title
;
 Influence of hydrophobic residues on the binding of CB[7] toward
 diammonium ions of common ammoniumammonium distance.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6249
_journal_page_last               6254
_journal_paper_doi               10.1039/c5ob00784d
_journal_volume                  13
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C42 H42 N28 O14, C16 H24 N2, 2(C F3 O3 S), 16(H2 O)'
_chemical_formula_sum            'C60 H98 F6 N30 O36 S2'
_chemical_formula_weight         1993.80
_chemical_name_common            CB7-guest
_chemical_name_systematic
;
CB7-guest
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2014 & ZCIF'
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.892(3)
_cell_length_b                   13.4750(10)
_cell_length_c                   34.752(3)
_cell_measurement_reflns_used    50576
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.2
_cell_volume                     16808(2)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2014, Platon (Spek, 1990)'
_computing_structure_refinement  'ShelXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0438349
_diffrn_orient_matrix_UB_12      -0.0019491
_diffrn_orient_matrix_UB_13      -0.0224017
_diffrn_orient_matrix_UB_21      0.0183998
_diffrn_orient_matrix_UB_22      -0.0277273
_diffrn_orient_matrix_UB_23      -0.0028118
_diffrn_orient_matrix_UB_31      -0.0569871
_diffrn_orient_matrix_UB_32      -0.0074458
_diffrn_orient_matrix_UB_33      0.0163262
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            136944
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.717
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8336
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 11668 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2833
_refine_ls_number_reflns         29455
_refine_ls_number_restraints     3165
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0779
_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^)+(0.0200P)^2^+69.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                26319
_reflns_number_total             29455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ob00784d2.cif
_cod_data_source_block           2557
_cod_depositor_comments
'Adding full bibliography for 7154490--7154491.cif.'
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               7154491
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2014-3
_shelx_res_checksum              33639