Indan-C60: from a crystalline molecule to photovoltaic application
Taishan Wang; Xiaxia Liao; Jizheng Wang; Chunru Wang; Mei-Yee Chan; Vivian Wing-Wah Yam; Chem.Commun. 49 (2013) 9923–; doi:10.1039/c3cc46252h

data_7109957
_publ_section_title
;
 Indan-C60: from a crystalline molecule to photovoltaic application
;
_journal_name_full               Chem.Commun.
_journal_page_first              9923
_journal_paper_doi               10.1039/c3cc46252h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C71.5 H8 S5'
_chemical_formula_weight         1027.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.90(3)
_cell_angle_beta                 87.03(3)
_cell_angle_gamma                84.22(3)
_cell_formula_units_Z            2
_cell_length_a                   9.875(2)
_cell_length_b                   14.021(3)
_cell_length_c                   14.292(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1966.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22809
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.8682
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         7661
_refine_ls_number_restraints     775
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+1.5822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                7170
_reflns_number_total             7661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46252h.txt
_cod_data_source_block           mx2102
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C71.50 H8 S5'
_cod_database_code               7109957