Charge-assisted hydrogen bond-directed self-assembly of 4,6-di(octadecylamino)-m-quinone at the liquid–solid interface
Yu Fang; Phuong Nguyen; Oleksandr Ivasenko; Maria Paola Aviles; Eskedar Kebede; Mohammad S. Askari; Xavier Ottenwaelder; Ulrich Ziener; Olivier Siri; Louis A. Cuccia; Chem.Commun. 47 (2011) 11255–; doi:10.1039/c1cc14085j

data_7106939
_publ_section_title
;
 Charge-assisted hydrogen bond-directed self-assembly of
 4,6-di(octadecylamino)-m-quinone at the liquid--solid interface
;
_journal_name_full               Chem.Commun.
_journal_page_first              11255
_journal_paper_doi               10.1039/c1cc14085j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C42 H78 N2 O2, C H Cl3, H2 O'
_chemical_formula_sum            'C43 H81 Cl3 N2 O3'
_chemical_formula_weight         780.45
_chemical_name_common            4,6-di(octadecylamino)-m-quinone
_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
_audit_update_record
;
2011-06-18 # Formatted by publCIF
;
_cell_angle_alpha                80.4140(10)
_cell_angle_beta                 89.3420(10)
_cell_angle_gamma                87.0510(10)
_cell_formula_units_Z            4
_cell_length_a                   9.53790(10)
_cell_length_b                   15.4567(2)
_cell_length_c                   31.2770(4)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      67.53
_cell_measurement_theta_min      2.87
_cell_volume                     4540.57(10)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      116(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            45090
_diffrn_reflns_theta_full        68.16
_diffrn_reflns_theta_max         68.16
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.7788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.047
_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     955
_refine_ls_number_reflns         15653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.8074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                9911
_reflns_number_total             15653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14085j.txt
_cod_data_source_block           yuan3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106939