Generalizing the Chiral Self-Assembly of Spheres and Tetrahedra to Non-Spherical and Polydisperse Molecules in (C70)x(C60)1‒x(SnI4)2
Straus, Daniel B.; Cava, Robert J.; Nano Letters  (2021) –; doi:10.1021/acs.nanolett.1c01181

data_1562752
_publ_section_title
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 Generalizing the Chiral Self-Assembly of Spheres and Tetrahedra to
 Non-Spherical and Polydisperse Molecules in (C70)x(C60)1--x(SnI4)2
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_journal_name_full               'Nano Letters'
_journal_paper_doi               10.1021/acs.nanolett.1c01181
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(I4 Sn1), 1(C70)'
_chemical_formula_sum            'C70 I8 Sn2'
_chemical_formula_weight         2093.31
_space_group_crystal_system      cubic
_space_group_IT_number           213
_space_group_name_Hall           'P 4bd 2ab 3'
_space_group_name_H-M_alt        'P 41 3 2'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1493(7)
_cell_length_b                   17.1493(7)
_cell_length_c                   17.1493(7)
_cell_measurement_reflns_used    7941
_cell_measurement_temperature    294.99
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.38
_cell_volume                     5043.6(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20622
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.057
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.937
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1783 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.6531.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.536
_exptl_crystal_size_min          0.284
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
;
 Flack x determined using 513 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0679
_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^)+(0.0960P)^2^+27.7203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.632
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1592
_reflns_number_total             2189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nl1c01181_si_005.cif
_cod_data_source_block           DBS-187_295
_cod_original_cell_volume        5043.6(6)
_cod_database_code               1562752
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.283
_shelx_estimated_absorpt_t_min   0.133
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uiso(C2) = Uiso(C3) = Uiso(C4) = Uiso(C5) = Uiso(C6) = Uiso(C7) = Uiso(C8) =
Uiso(C9) = Uiso(C10) = Uiso(C11) = Uiso(C12) = Uiso(C13) = Uiso(C14) =
Uiso(C15) = Uiso(C16) = Uiso(C17) = Uiso(C18) = Uiso(C19) = Uiso(C20) =
Uiso(C21) = Uiso(C22) = Uiso(C23) = Uiso(C24) = Uiso(C25) = Uiso(C26) =
Uiso(C27) = Uiso(C28) = Uiso(C29) = Uiso(C30) = Uiso(C31) = Uiso(C32) =
Uiso(C33) = Uiso(C34) = Uiso(C35) = Uiso(C36) = Uiso(C37) = Uiso(C38) =
Uiso(C39) = Uiso(C40) = Uiso(C1) = Uiso(C41) = Uiso(C42) = Uiso(C43) =
Uiso(C44) = Uiso(C45) = Uiso(C46) = Uiso(C47) = Uiso(C48) = Uiso(C49) =
Uiso(C50) = Uiso(C51) = Uiso(C52) = Uiso(C53) = Uiso(C54) = Uiso(C55) =
Uiso(C56) = Uiso(C57) = Uiso(C58) = Uiso(C59) = Uiso(C60) = Uiso(C61) =
Uiso(C62) = Uiso(C63) = Uiso(C64) = Uiso(C65) = Uiso(C66) = Uiso(C67) =
Uiso(C68) = Uiso(C69) = Uiso(C70)
2. Others
 Fixed Sof: C1(0.16667) C2(0.16667) C3(0.16667) C4(0.16667) C5(0.16667)
 C6(0.16667) C7(0.16667) C8(0.16667) C9(0.16667) C10(0.16667) C11(0.16667)
 C12(0.16667) C13(0.16667) C14(0.16667) C15(0.16667) C16(0.16667) C17(0.16667)
 C18(0.16667) C19(0.16667) C20(0.16667) C21(0.16667) C22(0.16667) C23(0.16667)
 C24(0.16667) C25(0.16667) C26(0.16667) C27(0.16667) C28(0.16667) C29(0.16667)
 C30(0.16667) C31(0.16667) C32(0.16667) C33(0.16667) C34(0.16667) C35(0.16667)
 C36(0.16667) C37(0.16667) C38(0.16667) C39(0.16667) C40(0.16667) C41(0.16667)
 C42(0.16667) C43(0.16667) C44(0.16667) C45(0.16667) C46(0.16667) C47(0.16667)
 C48(0.16667) C49(0.16667) C50(0.16667) C51(0.16667) C52(0.16667) C53(0.16667)
 C54(0.16667) C55(0.16667) C56(0.16667) C57(0.16667) C58(0.16667) C59(0.16667)
 C60(0.16667) C61(0.16667) C62(0.16667) C63(0.16667) C64(0.16667) C65(0.16667)
 C66(0.16667) C67(0.16667) C68(0.16667) C69(0.16667) C70(0.16667)
3.a :
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,C27,C28,C29,C30,C31,C32,C33,C34,C35,C36,C37,C38,C39,C40,
 C41,C42,C43,C44,C45,C46,C47,C48,C49,C50,C51,C52,C53,C54,C55,C56,C57,C58,C59,
 C60,C61,C62,C63,C64,C65,C66,C67,C68,C69,C70)
;
_shelx_res_checksum              78265
_shelx_hkl_checksum              89315
_olex2_submission_special_instructions 'No special instructions were received'