The art of stacking: structural folding and self-assembly of branched p-conjugation assisted by O-H***O and C-H***F hydrogen bonds
Ho Yong Lee; Andras Olasz; Maren Pink; Hyunsoo Park; Dongwhan Lee; Chem.Commun. 47 (2011) 481–; doi:10.1039/c0cc02177f

data_7105771
_publ_section_title
;
 The art of stacking: structural folding and self-assembly of branched
 p-conjugation assisted by O-H***O and C-H***F hydrogen bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              481
_journal_paper_doi               10.1039/c0cc02177f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C51 H45 F3 O3, 2(C1 H1 Cl3) '
_chemical_formula_sum            'C51 H45 F3 O3'
_chemical_formula_weight         762.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                89.095(2)
_cell_angle_beta                 86.983(2)
_cell_angle_gamma                71.805(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4830(8)
_cell_length_b                   14.9544(12)
_cell_length_c                   15.7398(13)
_cell_measurement_reflns_used    2046
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1.93
_cell_volume                     2340.9(3)
_computing_cell_refinement       'Bruker APEX II (2009)'
_computing_data_collection       'Bruker APEX II (2009)'
_computing_data_reduction        'Bruker APEX II (2009)'
_computing_molecular_graphics    'Diamond 3.2d (2010)'
_computing_publication_material  'WinGX (2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  kappa
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29791
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'APEX II Kappa Duo'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.9890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (R. Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The Squeeze command from Platon suggested 235 electron counts per cell
which corresponds to approximately four CHCl3 molecules in the unit cell
(2 CHCl3 per formula unit). These solvents molecules have been treated
as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON. However, they were included in D(calc),
F000 and Mol. Weight.
;
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0691
_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^)+(0.1110P)^2^+1.2063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2237
_reflns_number_gt                5124
_reflns_number_total             7914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02177F.TXT
_cod_data_source_block           10041new_noCHCl3
_cod_database_code               7105771