Exploration of Charge-Transfer Solids Utilizing Nucleobases: Nanoarchitectures by Hydrogen-Bonds in the Ionic Assemblies of Guanine and TCNQ Derivatives
Murata, Tsuyoshi; Saito, Gunzi; Nakamura, Kenji; Maesato, Mitsuhiko; Hiramatsu, Takaaki; Yoshida, Yukihiro; Crystal Growth & Design 13 (2013) 2778–; doi:10.1021/cg400059h

data_4510658
_publ_section_title
;
 Exploration of Charge-Transfer Solids Utilizing Nucleobases:
 Nanoarchitectures by Hydrogen-Bonds in the Ionic Assemblies of Guanine
 and TCNQ Derivatives
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2778
_journal_paper_doi               10.1021/cg400059h
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C21 H14 F4 N9 O'
_chemical_formula_weight         484.40
_chemical_name_common            (BuGH)(F4TCNQ)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.016(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.8346(15)
_cell_length_b                   6.8446(3)
_cell_length_c                   29.771(3)
_cell_measurement_reflns_used    3132
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      4.10
_cell_volume                     4394.3(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    16.9014
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19751
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.9025
_exptl_absorpt_correction_T_min  0.9025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.3859
_refine_ls_R_factor_gt           0.0613
_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^)+(0.1136P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                2381
_reflns_number_total             4016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400059h_si_004.cif
_cod_data_source_block           BuGH-F4TCNQ
_cod_database_code               4510658