Two-Dimensional Networks of Ethylenedithiotetrathiafulvalene Derivatives with the Hydrogen-Bonded Functionality of Uracil, and Channel Structure of Its Tetracyanoquinodimethane Complex
Yasushi Morita; Eigo Miyazaki; Yoshikazu Umemoto; Kozo Fukui; Kazuhiro Nakasuji; Journal of Organic Chemistry 71 (2006) 5631–5637; doi:10.1021/jo060748l

data_4021828
_publ_contact_author_address
;
Department of Chemistry
Graduate School of Science
Osaka University
Toyonaka, Osaka, 560-0043
Japan
;
_publ_contact_author_email       morita@chem.sci.osaka-u.ac.jp
_publ_contact_author_fax         81-6-6850-5395
_publ_contact_author_name        'Yasushi Morita'
_publ_contact_author_phone       81-6-6850-5393
_publ_section_title
;
 Two-Dimensional Networks of Ethylenedithiotetrathiafulvalene
 Derivatives with the Hydrogen-Bonded Functionality of Uracil,
 and Channel Structure of Its Tetracyanoquinodimethane Complex
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5631
_journal_page_last               5637
_journal_paper_doi               10.1021/jo060748l
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C18 H12 N2 O2 S6 '
_chemical_formula_sum            'C18 H12 N2 O2 S6'
_chemical_formula_weight         480.67
_chemical_melting_point          519
_chemical_name_common            EDT-TphU
_chemical_name_systematic
; 
2-{4-(N1'-n-Phenyluracil-5'-yl)-1,3-dithiole-2-ylidene}-5,6-dihydro-
1,3-dithiole[4,5-b][1,4]dithiin
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Tue Jan  4 15:08:50 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 125.16(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.01(2)
_cell_length_b                   5.545(3)
_cell_length_c                   23.48(1)
_cell_measurement_reflns_used    7371
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3833(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9893
_diffrn_measured_fraction_theta_max 0.9893
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16617
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2116
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                1441
_reflns_number_total             4345
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo060748lsi20060410_124547_2.cif
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H12 N2 O2 S6 '
_cod_database_code               4021828