A faux hawk fullerene with PCBM-like properties
San, Long K.; Bukovsky, Eric V.; Larson, Bryon W.; Whitaker, James B.; Deng, S. H. M.; Kopidakis, Nikos; Rumbles, Garry; Popov, Alexey A.; Chen, Yu-Sheng; Wang, Xue-Bin; Boltalina, Olga V.; Strauss, Steven H.; Chem. Sci. 6 (2015) 1801–; doi:10.1039/C4SC02970D

data_1518447
_publ_section_title
;
 A faux hawk fullerene with PCBM-like properties
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1801
_journal_paper_doi               10.1039/C4SC02970D
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         '1(C67 F6)'
_chemical_formula_sum            'C67 F6'
_chemical_formula_weight         918.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2014-09-13
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9998(6)
_cell_length_b                   20.6538(12)
_cell_length_c                   31.3512(18)
_cell_measurement_reflns_used    6627
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      2.33
_cell_volume                     6475.1(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      15(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9670
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.968
_diffrn_reflns_theta_min         1.147
_diffrn_source                   'APS beamline 15ID-B'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0631 before and 0.0588 after correction.
 The Ratio of minimum to maximum transmission is 0.90.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 165558 reflections, Rint = 0.0811
 (39657 with I > 3sig(I), Rint = 0.0579)
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3648
_exptl_crystal_recrystallization_method 'evaporation from CS2'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         9670
_refine_ls_number_restraints     1890
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+17.2506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8340
_reflns_number_total             9670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc02970d2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments          'Adding full bibliography for 1518447.cif.'
_cod_database_code               1518447
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1)
Uanis(F5) = Uanis(F5A)
Uanis(F1A) = Uanis(F2)
Uanis(F2A) = Uanis(F1)
Uanis(F3) = Uanis(F3A)
Uanis(F4A) = Uanis(F6)
Uanis(F4) = Uanis(F6A)
Uanis(C5) = Uanis(C5A)
Uanis(C4A) = Uanis(C6)
Uanis(C3A) = Uanis(C7)
Uanis(C7A) = Uanis(C3)
Uanis(C6A) = Uanis(C4)
Uanis(C2A) = Uanis(C2)
Uanis(C10) = Uanis(C34A)
Uanis(C22A) = Uanis(C60)
Uanis(C57) = Uanis(C57A)
Uanis(C36) = Uanis(C36A)
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C33A)=Sof(C13A)=Sof(C10A)=Sof(C19A)=Sof(C53A)=Sof(C54A)=Sof(C55A)=
 Sof(C64A)=Sof(C42A)=Sof(C41A)=Sof(C65A)=Sof(C63A)=Sof(C17A)=Sof(C18A)=
 Sof(C14A)=Sof(C34A)=Sof(C56A)=Sof(C57A)=Sof(C6A)=Sof(C5A)=Sof(C4A)=Sof(C3A)=
 Sof(F1A)=Sof(F2A)=Sof(F6A)=Sof(F5A)=Sof(F4A)=Sof(F3A)=Sof(C9A)=Sof(C8A)=
 Sof(C7A)=Sof(C2A)=Sof(C1A)=Sof(C37A)=Sof(C32A)=Sof(C31A)=Sof(C30A)=Sof(C66A)=
 Sof(C40A)=Sof(C35A)=Sof(C36A)=Sof(C38A)=Sof(C39A)=Sof(C20A)=Sof(C21A)=
 Sof(C51A)=Sof(C50A)=Sof(C49A)=Sof(C28A)=Sof(C60A)=Sof(C61A)=Sof(C62A)=
 Sof(C29A)=Sof(C52A)=Sof(C45A)=Sof(C44A)=Sof(C43A)=Sof(C67A)=Sof(C58A)=
 Sof(C59A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(C26A)=Sof(C27A)=Sof(C15A)=
 Sof(C16A)=Sof(C25A)=Sof(C48A)=Sof(C11A)=Sof(C12A)=Sof(C46A)=Sof(C47A)=1-FVAR(1)
 Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C2)=Sof(C1)=Sof(C9)=
 Sof(C10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=
 Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(C25)=
 Sof(C26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(C33)=
 Sof(C34)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(C41)=
 Sof(C42)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(C46)=Sof(C47)=Sof(C48)=Sof(C49)=
 Sof(C50)=Sof(C51)=Sof(C52)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C56)=Sof(C57)=
 Sof(C58)=Sof(C59)=Sof(C60)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(C64)=Sof(C65)=
 Sof(C66)=Sof(C67)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F2)=Sof(F1)=FVAR(1)
4.a Fitted pentagon refined as free rotating group:
 C9A(C8A,C7A,C2A,C1A), C37A(C32A,C31A,C30A,C66A), C40A(C35A,C36A,C38A,C39A),
 C20A(C21A,C51A,C50A,C49A), C28A(C60A,C61A,C62A,C29A), C52A(C45A,C44A,C43A,
 C67A), C58A(C59A,C22A,C23A,C24A), C26A(C27A,C15A,C16A,C25A), C48A(C11A,C12A,
 C46A,C47A)
;
_shelx_res_checksum              99932
_shelx_hkl_checksum              42281
_olex2_exptl_crystal_mounting_method 'Glass fiber filament with paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n