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_1543266
_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         'C110 H56 O8'
_chemical_formula_sum            'C110 H56 O8'
_chemical_formula_weight         1505.54
_chemical_name_systematic        'compound 3'
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-12-25 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                101.068(3)
_cell_angle_beta                 102.967(3)
_cell_angle_gamma                96.525(3)
_cell_formula_units_Z            2
_cell_length_a                   14.1171(5)
_cell_length_b                   17.2567(7)
_cell_length_c                   18.6353(6)
_cell_measurement_reflns_used    6412
_cell_measurement_temperature    100.03(17)
_cell_measurement_theta_max      28.8880
_cell_measurement_theta_min      3.4100
_cell_volume                     4283.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.03(17)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -11.00   80.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7017   57.0000  150.0000 91

  2 omega  -60.00   37.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7017  -57.0000    0.0000 97

  3 omega   -9.00   80.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7017   38.0000  -60.0000 89
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0263852000
_diffrn_orient_matrix_UB_12      0.0369768000
_diffrn_orient_matrix_UB_13      -0.0013747000
_diffrn_orient_matrix_UB_21      0.0322887000
_diffrn_orient_matrix_UB_22      0.0013604000
_diffrn_orient_matrix_UB_23      0.0355412000
_diffrn_orient_matrix_UB_31      0.0315108000
_diffrn_orient_matrix_UB_32      -0.0208169000
_diffrn_orient_matrix_UB_33      -0.0184805000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28855
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             1560
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CS2, ethanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         16725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1093P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8950
_reflns_number_total             16725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ee01026a2.cif
_cod_data_source_block           exp_2659-sr
_cod_depositor_comments
'Adding full bibliography for 1543265--1543267.cif.'
_cod_database_code               1543266
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C110 H36 O8'
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.986
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_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
Uanis(C14) = Uanis(C17)
3.a Riding coordinates:
 C23(H23), C24(H24), C37(H37), C38(H38)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35),
 C36(H36), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'