Impact of Molecular Flexibility on Binding Strength and Self-Sorting of Chiral π-Surfaces
Marina M. Safont-Sempere; Peter Osswald; Matthias Stolte; Matthias Grüne; Manuel Renz; Martin Kaupp; Krzysztof Radacki; Holger Braunschweig; Frank Würthner; Journal of the American Chemical Society 133 (2011) 9580–9591; doi:10.1021/ja202696d

data_4106279
_publ_contact_author_address
; Institut fuer Organische Chemie
Universitaet Wuerzburg
Am Hubland
97074 Wuerzburg, Germany
;
_publ_contact_author_email       wuerthner@chemie.uni-wuerzburg.de
_publ_contact_author_fax         +49-931-3185340
_publ_contact_author_name        'Prof. Dr. Frank Wuerthner'
_publ_contact_author_phone       +49-931-3185340
_publ_section_title
;
 Impact of Molecular Flexibility on Binding Strength and Self-Sorting of
 Chiral \p-Surfaces
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9580
_journal_page_last               9591
_journal_paper_doi               10.1021/ja202696d
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C52 H44 N2 O9'
_chemical_formula_sum            'C52 H44 N2 O9'
_chemical_formula_weight         840.89
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.475(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.7834(8)
_cell_length_b                   20.2725(7)
_cell_length_c                   21.9159(8)
_cell_measurement_reflns_used    8393
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.19
_cell_volume                     8663.2(6)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17437
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Sadabs 2008/1 (Brucker 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       square
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         8996
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1517P)^2^+9.2868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2431
_reflns_number_gt                7408
_reflns_number_total             8996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja202696d_si_001.cif
_cod_data_source_block           kr112
_cod_original_cell_volume        8663.2(5)
_cod_database_code               4106279