Highly effective binding of neutral dinitriles by simple pillar[5]arenes
Xiaoyan Shu; Songhui Chen; Jian Li; Zhenxia Chen; Linhong Weng; Xueshun Jia; Chunju Li; Chem.Commun. 48 (2012) 2967–; doi:10.1039/c2cc00153e

data_7107459
_publ_section_title
;
 Highly effective binding of neutral dinitriles by simple pillar[5]arenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2967
_journal_paper_doi               10.1039/c2cc00153e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C61 H76.5 N2 O10'
_chemical_formula_weight         997.74
_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                102.210(2)
_cell_angle_beta                 90.345(2)
_cell_angle_gamma                92.153(3)
_cell_formula_units_Z            4
_cell_length_a                   13.3784(19)
_cell_length_b                   20.944(3)
_cell_length_c                   21.091(3)
_cell_measurement_reflns_used    9348
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.21
_cell_volume                     5771.3(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1226
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32311
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         0.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2146
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         20274
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.2483
_refine_ls_R_factor_gt           0.1671
_refine_ls_shift/su_max          0.598
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1367P)^2^+37.6728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4015
_refine_ls_wR_factor_ref         0.4505
_reflns_number_gt                10089
_reflns_number_total             20274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc00153e.txt
_cod_data_source_block           mo_10704b_0m
_cod_original_cell_volume        5771.1(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61 H76.50 N2 O10'
_cod_database_code               7107459