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_7238512
_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            'C16 H16 N2 O4 S4'
_chemical_formula_weight         428.55
_chemical_name_common            EDO-TTF-U
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 111.4(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.06(3)
_cell_length_b                   16.45(4)
_cell_length_c                   10.99(4)
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.17
_cell_volume                     1862(10)
_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    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1850
_diffrn_reflns_av_sigmaI/netI    0.1937
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14973
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.7396
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.263
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.0994
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.3410
_reflns_number_gt                1856
_reflns_number_total             4107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25889g.txt
_cod_data_source_block           EDO-TTF-U
_cod_original_cell_volume        1863(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7238512