Complementary C3-Symmetric Donor-Acceptor Components: Cocrystal Structure and Control of Mesophase Stability
Lee Y. Park; Darren G. Hamilton; Edward A. McGehee; Kathryn A. McMenimen; Journal of the American Chemical Society 125 (2003) 10586–10590; doi:10.1021/ja036540o

data_4114116
_publ_section_title
;
 Complementary C3-Symmetric Donor-Acceptor Components: Cocrystal Structure
 and Control of Mesophase Stability
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10586
_journal_page_last               10590
_journal_paper_doi               10.1021/ja036540o
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety
'(C18 H12 O6),2(C24 H27 N3 O6),(C3 H7 N O),6.2(H2 O)'
_chemical_formula_sum            'C69 H85.4 N7 O25.2'
_chemical_formula_weight         1416.04
_chemical_name_systematic
; 
 2:1 Tri-N,N',N''-(n-butyl)mellitic 
 triimide/2,3,6,7,10,11-hexahydroxytriphenylene co-crystal 
;
_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
_cell_angle_alpha                105.6470(10)
_cell_angle_beta                 100.8910(10)
_cell_angle_gamma                91.5280(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8563(8)
_cell_length_b                   15.5927(9)
_cell_length_c                   18.9159(11)
_cell_measurement_temperature    183(2)
_cell_volume                     3573.6(4)
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14553
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.979
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         10079
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          2.749
_refine_ls_shift/su_mean         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+10.1804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                8906
_reflns_number_total             10079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja036540osi20030708_051752.cif
_cod_data_source_block           1a.hexahydroxytriphenylene_co-crystal
_cod_original_formula_sum        'C69 H85.40 N7 O25.20'
_cod_database_code               4114116