Langmuir−Blodgett Films of Amphiphilic Bis(tetrathiafulvalene) Macrocycles with Four Alkyl Chains
Akutagawa, Tomoyuki; Kakiuchi, Keiko; Hasegawa, Tatsuo; Nakamura, Takayoshi; Christensen, Christian A.; Becher, Jan; Langmuir 20 (2004) 4187–; doi:10.1021/la049950e

data_1506850
_publ_section_title
;
 Langmuir&#x2212;Blodgett Films of Amphiphilic Bis(tetrathiafulvalene)
 Macrocycles with Four Alkyl Chains
;
_journal_issue                   10
_journal_name_full               Langmuir
_journal_page_first              4187
_journal_paper_doi               10.1021/la049950e
_journal_volume                  20
_journal_year                    2004
_chemical_formula_moiety         'C88 H108 F8 N8 O4 S16'
_chemical_formula_sum            'C88 H108 F8 N8 O4 S16'
_chemical_formula_weight         1003.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.2770(5)
_cell_angle_beta                 106.6095(3)
_cell_angle_gamma                103.697(3)
_cell_formula_units_Z            1
_cell_length_a                   10.3053(1)
_cell_length_b                   15.147(1)
_cell_length_c                   17.1861(1)
_cell_measurement_reflns_used    12565
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     2395.70(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8882
_diffrn_measured_fraction_theta_max 0.8882
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9769
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.664
_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    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     613
_refine_ls_number_reflns         6085
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    1532.0300    2127.5400    654.4110
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                6037
_reflns_number_total             9769
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            la049950esi20040106_075433.cif
_cod_data_source_block           '_aku______________________'
_cod_original_cell_volume        2395.7(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C44 H54 F4 N4 O2 S8 '
_cod_database_code               1506850