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_7106934
_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         C73H14O1.5S
_chemical_formula_sum            'C146 H28 O3 S2'
_chemical_formula_weight         1893.80
_chemical_name_systematic
;
PCBM
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                90.0000(9)
_cell_angle_beta                 91.6161(9)
_cell_angle_gamma                90.0000(9)
_cell_formula_units_Z            2
_cell_length_a                   10.274(2)
_cell_length_b                   19.101(4)
_cell_length_c                   19.342(4)
_cell_measurement_reflns_used    7764
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0448
_cell_volume                     3794.2(13)
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;

scan:

Number of images: 360

Slice: -70.0000 - 110.0000

Image width: 0.5000

Exp time: 10.0000

Rotation axis: Omega

Omega: 0.0000

Chi: 45.0000

Phi: 0.0000

XTD: 44.7553

2theta: 20.1019

scan:

Number of images: 360

Slice: -70.0000 - 110.0000

Image width: 0.5000

Exp time: 10.0000

Rotation axis: Omega

Omega: 0.0000

Chi: 45.0000

Phi: 90.0000

XTD: 44.7553

2theta: 20.1019

;
_diffrn_measurement_device_details
;

AFC8: Eulerian 3-circle

;
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29006
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         8388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0974
_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^)+(0.0826P)^2^+9.1706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2318
_reflns_number_gt                7926
_reflns_number_total             8388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13228h.txt
_cod_data_source_block           pcbm
_cod_original_cell_volume        3794.1(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106934