Organic mixed valency in quadruple hydrogen-bonded triarylamine dimers bearing ureido pyrimidinedione moieties
Keishiro Tahara; Tetsufumi Nakakita; Shohei Katao; Jun-ichi Kikuchi; Chem.Commun. 50 (2014) 15071–; doi:10.1039/C4cc06779G

data_7116006
_publ_section_title
;
 Organic mixed valency in quadruple hydrogen-bonded triarylamine dimers
 bearing ureido pyrimidinedione moieties
;
_journal_name_full               Chem.Commun.
_journal_page_first              15071
_journal_paper_doi               10.1039/C4cc06779G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C33 H39 N5 O5'
_chemical_formula_sum            'C33 H39 N5 O5'
_chemical_formula_weight         585.70
_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
_cell_angle_alpha                100.5167(7)
_cell_angle_beta                 110.9923(7)
_cell_angle_gamma                91.6911(7)
_cell_formula_units_Z            2
_cell_length_a                   10.6611(4)
_cell_length_b                   10.8302(3)
_cell_length_c                   14.7696(4)
_cell_measurement_reflns_used    10674
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.02
_cell_volume                     1557.01(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12827
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1023P)^2^+1.1607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                5002
_reflns_number_total             5671
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc06779g2.cif
_cod_data_source_block           TPAM
_cod_original_cell_volume        1557.02(8)
_cod_database_code               7116006