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_7116005
_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         'C31 H35 N5 O3'
_chemical_formula_sum            'C31 H35 N5 O3'
_chemical_formula_weight         525.65
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.2802(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   35.7967(9)
_cell_length_b                   8.8766(2)
_cell_length_c                   17.1376(4)
_cell_measurement_reflns_used    28570
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.00
_cell_volume                     5374.2(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0588
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45161
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2240.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0843P)^2^+12.5833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1919
_reflns_number_gt                4927
_reflns_number_total             6147
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc06779g2.cif
_cod_data_source_block           TPA
_cod_original_cell_volume        5374.3(3)
_cod_database_code               7116005