Modulation of charge-transfer complexes assisted by complementary hydrogen bonds of nucleobases: TCNQ complexes of a uracil-substituted EDO-TTF
Murata, Tsuyoshi; Umemoto, Yoshikazu; Miyazaki, Eigo; Nakasuji, Kazuhiro; Morita, Yasushi; CrystEngComm 14 (2012) 6881–; doi:10.1039/c2ce25889g

data_7238513
_publ_section_title
;
 Modulation of charge-transfer complexes assisted by complementary
 hydrogen bonds of nucleobases: TCNQ complexes of a uracil-substituted
 EDO-TTF
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6881
_journal_paper_doi               10.1039/c2ce25889g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C44 H36 N8 O8 S8'
_chemical_formula_weight         1061.29
_chemical_name_common            (EDO-TTF-U)2(TCNQ)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                89.459(9)
_cell_angle_beta                 77.009(7)
_cell_angle_gamma                79.014(8)
_cell_formula_units_Z            1
_cell_length_a                   7.2485(13)
_cell_length_b                   10.373(2)
_cell_length_c                   16.028(3)
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.22
_cell_volume                     1152.1(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9021
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0938P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                2954
_reflns_number_total             4802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25889g.txt
_cod_data_source_block           complex2
_cod_original_cell_volume        1152.0(4)
_cod_database_code               7238513