From C60Ph5Cl to C60Ph6: complete phenylation of C60 derivative renders superior organic photovoltaic performance
Xue, Lan; Tian, Chengbo; Liang, Hua; Deng, Linlong; Tan, Yuanzhi; Wei, Zhanhua; Xie, Suyuan; Journal of Materials Chemistry C 6 (2018) 12721–; doi:10.1039/C8TC05027A

data_7237537
_publ_section_title
;
 From C60Ph5Cl to C60Ph6: complete phenylation of C60 derivative renders
 superior organic photovoltaic performance
;
_journal_issue                   46
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12721
_journal_paper_doi               10.1039/C8TC05027A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C96 H30'
_chemical_formula_sum            'C96 H30'
_chemical_formula_weight         1183.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2014-06-21 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.524(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.965(4)
_cell_length_b                   26.334(5)
_cell_length_c                   19.819(4)
_cell_measurement_temperature    293(2)
_cell_volume                     11225(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4848
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1730
_refine_ls_number_reflns         18506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1625P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2533
_refine_ls_wR_factor_ref         0.2954
_reflns_number_gt                9107
_reflns_number_total             18506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc05027a2.cif
_cod_data_source_block           p_sq_d
_cod_database_code               7237537
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C15(H15), C24(H24),
 C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C37(H37), C41(H41), C44(H44),
  C45(H45), C46(H46), C47(H47), C55(H55), C60(H60), C67(H67), C68(H68),
 C69(H69), C71(H71), C72(H72), C76(H76), C77(H77), C93(H93), C385(H385),
 C289(H289), C290(H290), C293(H293), C294(H294), C298(H298), C299(H299),
 C304(H304), C305(H305), C306(H306), C308(H308), C309(H309), C310(H310),
 C311(H311), C313(H313), C314(H314), C315(H315), C322(H322), C332(H332),
 C335(H335), C336(H336), C338(H338), C340(H340), C345(H345), C351(H351),
 C352(H352), C353(H353), C366(H366), C368(H368), C369(H369)
;
_olex2_submission_special_instructions 'No special instructions were received'