Binding of an acetonitrile molecule inside the ethereal cavity of a hexaarylbenzene-based receptor via a synergy of C-H...O/C-H...pi interactions.
Shukla, Ruchi; Lindeman, Sergey V; Rathore, Rajendra; Chemical communications (Cambridge, England)  (2007) 3717–3719; doi:10.1039/b707237f

data_7102128
_publ_section_title
;
 Binding of an acetonitrile molecule inside the ethereal cavity of a
 hexaarylbenzene-based receptor via a synergy of C-H...O/C-H...pi
 interactions.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3717
_journal_page_last               3719
_journal_paper_doi               10.1039/b707237f
_journal_year                    2007
_chemical_formula_sum            'C75 H88.5 N1.5 O6.13'
_chemical_formula_weight         1108.97
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.8180(10)
_cell_angle_beta                 92.4520(10)
_cell_angle_gamma                102.2070(10)
_cell_formula_units_Z            4
_cell_length_a                   14.1227(6)
_cell_length_b                   21.6227(10)
_cell_length_c                   23.5476(10)
_cell_measurement_reflns_used    5486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     6646.3(5)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'XH/SHELXTL v6.12 (Bruker, 2001)'
_computing_structure_solution    'XM-2004/1 (Bruker, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       '\w 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            73492
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1533
_refine_ls_number_reflns         27031
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+3.1364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                21380
_reflns_number_total             27031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707237f.txt
_cod_data_source_block           raj123
_cod_original_formula_sum        'C75 H88.50 N1.50 O6.13'
_cod_database_code               7102128