Relationship between crystal packing and high electron mobility in the single crystal of thienyl-substituted methanofullerene
Jung Hee Choi; Tatsuhiko Honda; Shu Seki; Shunichi Fukuzumi; Chem.Commun. 47 (2011) 11213–; doi:10.1039/c1cc13228h

data_7106933
_publ_section_title
;
 Relationship between crystal packing and high electron mobility in the
 single crystal of thienyl-substituted methanofullerene
;
_journal_name_full               Chem.Commun.
_journal_page_first              11213
_journal_paper_doi               10.1039/c1cc13228h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C71.25 H12 O2 S3.50 '
_chemical_formula_sum            'C71.25 H12 O2 S3.5'
_chemical_formula_weight         1012.09
_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                104.099(3)
_cell_angle_beta                 99.991(3)
_cell_angle_gamma                90.458(3)
_cell_formula_units_Z            4
_cell_length_a                   9.9822(5)
_cell_length_b                   16.1523(11)
_cell_length_c                   25.744(2)
_cell_measurement_reflns_used    5706
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      3.1
_cell_volume                     3959.3(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.129
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27288
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2046.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1380
_refine_ls_number_reflns         11236
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0547P)^2^+4.2624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                9058
_reflns_number_total             11236
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1cc13228h.txt
_cod_data_source_block           '__091104-2'
_cod_original_formula_sum        'C71.25 H12 O2 S3.50 '
_cod_database_code               7106933