The self-complexation of mono-urea-functionalized pillar[5]arenes with abnormal urea behaviors
Mengfei Ni; Xiao-Yu Hu; Juli Jiang; Leyong Wang; Chem.Commun. 50 (2014) 1317–; doi:10.1039/c3cc47823h

data_7111814
_publ_section_title
;
 The self-complexation of mono-urea-functionalized pillar[5]arenes with
 abnormal urea behaviors
;
_journal_name_full               Chem.Commun.
_journal_page_first              1317
_journal_paper_doi               10.1039/c3cc47823h
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C216 H274 Cl8 N8 O45'
_chemical_formula_weight         3986.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.931(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   40.0942(14)
_cell_length_b                   14.3501(12)
_cell_length_c                   20.0274(15)
_cell_measurement_temperature    173(2)
_cell_volume                     10963.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40469
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9588
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4244
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+1.2200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                5399
_reflns_number_total             10618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47823h.txt
_cod_data_source_block           aaa
_cod_database_code               7111814