Development of isomer-free fullerene bisadducts for efficient polymer solar cells
Xiao, Zuo; Geng, Xinjian; He, Dan; Jia, Xue; Ding, Liming; Energy Environ. Sci. 9 (2016) 2114–; doi:10.1039/C6EE01026A

data_1543265
_publ_section_title
;
 Development of isomer-free fullerene bisadducts for efficient polymer
 solar cells
;
_journal_issue                   6
_journal_name_full               'Energy Environ. Sci.'
_journal_page_first              2114
_journal_paper_doi               10.1039/C6EE01026A
_journal_volume                  9
_journal_year                    2016
_chemical_formula_moiety         '3.5(C S2), C99 H38 O4'
_chemical_formula_sum            'C102.5 H38 O4 S7'
_chemical_formula_weight         1557.75
_chemical_name_systematic        'compound 2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-12-25 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                106.880(5)
_cell_angle_beta                 94.237(3)
_cell_angle_gamma                108.521(3)
_cell_formula_units_Z            2
_cell_length_a                   12.422(4)
_cell_length_b                   16.732(6)
_cell_length_c                   18.496(6)
_cell_measurement_reflns_used    11172
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4810
_cell_measurement_theta_min      1.9259
_cell_volume                     3429(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
'XS (Sheldrick, 2008)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0207
_diffrn_orient_matrix_UB_12      -0.0558
_diffrn_orient_matrix_UB_13      0.0626
_diffrn_orient_matrix_UB_21      -0.0017
_diffrn_orient_matrix_UB_22      0.0305
_diffrn_orient_matrix_UB_23      0.0594
_diffrn_orient_matrix_UB_31      -0.0539
_diffrn_orient_matrix_UB_32      0.0165
_diffrn_orient_matrix_UB_33      0.0114
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25233
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         2.491
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       rod
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         12215
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.1046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1405P)^2^+7.1924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.2971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9709
_reflns_number_total             12215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ee01026a2.cif
_cod_data_source_block           sa3116
_cod_depositor_comments
'Adding full bibliography for 1543265--1543267.cif.'
_cod_original_cell_volume        3429.3(19)
_cod_database_code               1543265
_shelxl_version_number           2013-4
_diffrn_number_total             15356
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C6 \\sim C8 \\sim C7: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C16(H16), C23(H23), C32(H32), C45(H45)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
 C28(H28), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42),
  C43(H43)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              47248
_shelx_hkl_checksum              94875