Control of Molecular Packing in the ET Based Conductor by Supramolecular Mellitate Networks (ET = Bis(ethylenedithio)tetrathiafulvalene)
Minemawari, Hiromi; Naito, Toshio; Inabe, Tamotsu; Crystal Growth & Design 9 (2009) 4830–; doi:10.1021/cg900655v

data_4511106
_publ_section_title
;
 Control of Molecular Packing in the ET Based Conductor by Supramolecular
 Mellitate Networks (ET = Bis(ethylenedithio)tetrathiafulvalene)
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4830
_journal_paper_doi               10.1021/cg900655v
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C65 H52 N2 O27 S24 '
_chemical_formula_sum            'C65 H52 N2 O27 S24'
_chemical_formula_weight         2062.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.26(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.596(6)
_cell_length_b                   9.602(4)
_cell_length_c                   24.775(11)
_cell_measurement_reflns_used    32059
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3947(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37467
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2112.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.99
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9002
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                6119
_reflns_number_total             9002
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg900655v_si_002.cif
_cod_data_source_block           '_mellitET'
_cod_original_formula_sum        'C65 H52 N2 O27 S24 '
_cod_database_code               4511106