Designed Self-Assembly of Molecular Necklaces Using Host-Stabilized Charge-Transfer Interactions
Young Ho Ko; Kyungpil Kim; Jin-Koo Kang; Hyungphil Chun; Jae Wook Lee; Shigeru Sakamoto; Kentaro Yamaguchi; James C. Fettinger; Kimoon Kim; Journal of the American Chemical Society 126 (2004) 1932–1933; doi:10.1021/ja031567t

data_4112247
_publ_section_title
;
 Designed Self-Assembly of Molecular Necklaces Using Host-Stabilized
 Charge-Transfer Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1932
_journal_page_last               1933
_journal_paper_doi               10.1021/ja031567t
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C1000 H1000 N500 O500'
_chemical_formula_weight         28023.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   18.755(2)
_cell_length_b                   32.165(4)
_cell_length_c                   44.134(6)
_cell_measurement_temperature    293(2)
_cell_volume                     26624(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1328
_diffrn_reflns_av_sigmaI/netI    0.1371
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            106266
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.63
_exptl_absorpt_coefficient_mu    0.143
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             14500
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.620
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1841
_refine_ls_number_reflns         29033
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.620
_refine_ls_R_factor_all          0.2864
_refine_ls_R_factor_gt           0.2000
_refine_ls_shift/su_max          1.068
_refine_ls_shift/su_mean         0.068
_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          0.4520
_refine_ls_wR_factor_ref         0.4994
_reflns_number_gt                15742
_reflns_number_total             29033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031567trom20031207_094758.cif
_cod_data_source_block           kkim
_cod_database_code               4112247