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_1562755
_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), 0.964(C70)'
_chemical_formula_sum            'C67.5 I8 Sn2'
_chemical_formula_weight         2063.25
_space_group_crystal_system      cubic
_space_group_IT_number           212
_space_group_name_Hall           'P 4acd 2ab 3'
_space_group_name_H-M_alt        'P 43 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                   17.0312(3)
_cell_length_b                   17.0312(3)
_cell_length_c                   17.0312(3)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.67
_cell_volume                     4940.10(15)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III 14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27967
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.530
_diffrn_reflns_theta_min         2.674
_diffrn_source                   'I\mS microfocus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.059
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.5367.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.774
_exptl_crystal_description       block
_exptl_crystal_F_000             3716
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
;
 Flack x determined using 518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0715P)^2^+20.5543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1654
_reflns_number_total             2323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nl1c01181_si_004.cif
_cod_data_source_block           209c-295
_cod_original_cell_volume        4940.1(3)
_cod_original_formula_sum        'C67.50 I8 Sn2'
_cod_database_code               1562755
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.399
_shelx_estimated_absorpt_t_min   0.283
_olex2_refinement_description
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1. Rigid bond restraints
 C38, C38, C38, C38, C65, C65, C65, C65, C29, C29, C29, C29, C13, C13, C13,
 C13, C5, C5, C5, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
Uiso(C90) = Uiso(C74) = Uiso(C73) = Uiso(C75) = Uiso(C79) = Uiso(C112) =
Uiso(C72) = Uiso(C76) = Uiso(C128) = Uiso(C78) = Uiso(C71) = Uiso(C113) =
Uiso(C111) = Uiso(C115) = Uiso(C77) = Uiso(C92) = Uiso(C93) = Uiso(C80) =
Uiso(C82) = Uiso(C114) = Uiso(C125) = Uiso(C110) = Uiso(C116) = Uiso(C89) =
Uiso(C91) = Uiso(C94) = Uiso(C81) = Uiso(C88) = Uiso(C83) = Uiso(C127) =
Uiso(C124) = Uiso(C109) = Uiso(C117) = Uiso(C96) = Uiso(C95) = Uiso(C85) =
Uiso(C87) = Uiso(C84) = Uiso(C126) = Uiso(C123) = Uiso(C108) = Uiso(C118) =
Uiso(C98) = Uiso(C97) = Uiso(C107) = Uiso(C86) = Uiso(C99) = Uiso(C119) =
Uiso(C121) = Uiso(C122) = Uiso(C120) = Uiso(C129) = Uiso(C106) = Uiso(C101) =
Uiso(C100) = Uiso(C102) = Uiso(C105) = Uiso(C103) = Uiso(C130) = Uiso(C104)
Uiso(C38) = Uiso(C37) = Uiso(C39) = Uiso(C42) = Uiso(C36) = Uiso(C63) =
Uiso(C40) = Uiso(C7) = Uiso(C43) = Uiso(C1) = Uiso(C35) = Uiso(C69) = Uiso(C62)
= Uiso(C64) = Uiso(C41) = Uiso(C6) = Uiso(C8) = Uiso(C44) = Uiso(C2) =
Uiso(C34) = Uiso(C65) = Uiso(C33) = Uiso(C61) = Uiso(C60) = Uiso(C21) =
Uiso(C5) = Uiso(C9) = Uiso(C45) = Uiso(C3) = Uiso(C22) = Uiso(C66) = Uiso(C32)
= Uiso(C46) = Uiso(C59) = Uiso(C18) = Uiso(C10) = Uiso(C4) = Uiso(C19) =
Uiso(C49) = Uiso(C50) = Uiso(C23) = Uiso(C31) = Uiso(C67) = Uiso(C24) =
Uiso(C47) = Uiso(C58) = Uiso(C17) = Uiso(C11) = Uiso(C70) = Uiso(C20) =
Uiso(C48) = Uiso(C51) = Uiso(C30) = Uiso(C68) = Uiso(C25) = Uiso(C57) =
Uiso(C16) = Uiso(C12) = Uiso(C15) = Uiso(C56) = Uiso(C52) = Uiso(C29) =
Uiso(C26) = Uiso(C55) = Uiso(C13) = Uiso(C14) = Uiso(C53) = Uiso(C28) =
Uiso(C27) = Uiso(C54)
3. Others
 Fixed Sof: C38(0.125) C65(0.125) C29(0.125) C13(0.125) C5(0.125) C6(0.125)
 C37(0.125) C66(0.125) C28(0.125) C12(0.125) C21(0.125) C45(0.125) C22(0.125)
 C46(0.125) C23(0.125) C47(0.125) C17(0.125) C48(0.125) C18(0.125) C49(0.125)
 C41(0.125) C44(0.125) C34(0.125) C61(0.125) C24(0.125) C58(0.125) C16(0.125)
 C56(0.125) C19(0.125) C50(0.125) C40(0.125) C43(0.125) C33(0.125) C60(0.125)
 C25(0.125) C57(0.125) C15(0.125) C52(0.125) C9(0.125) C3(0.125) C8(0.125)
 C2(0.125) C35(0.125) C62(0.125) C32(0.125) C59(0.125) C26(0.125) C55(0.125)
 C20(0.125) C51(0.125) C39(0.125) C42(0.125) C69(0.125) C64(0.125) C30(0.125)
 C68(0.125) C14(0.125) C53(0.125) C10(0.125) C4(0.125) C7(0.125) C1(0.125)
 C36(0.125) C63(0.125) C31(0.125) C67(0.125) C27(0.125) C54(0.125) C11(0.125)
 C70(0.125) C74(0.04167) C73(0.04167) C75(0.04167) C112(0.04167) C113(0.04167)
 C72(0.04167) C115(0.04167) C114(0.04167) C77(0.04167) C78(0.04167)
 C76(0.04167) C79(0.04167) C71(0.04167) C80(0.04167) C81(0.04167) C82(0.04167)
 C91(0.04167) C90(0.04167) C92(0.04167) C89(0.04167) C88(0.04167) C98(0.04167)
 C99(0.04167) C87(0.04167) C94(0.04167) C95(0.04167) C93(0.04167) C96(0.04167)
 C97(0.04167) C107(0.04167) C106(0.04167) C129(0.04167) C111(0.04167)
 C110(0.04167) C128(0.04167) C109(0.04167) C108(0.04167) C125(0.04167)
 C124(0.04167) C123(0.04167) C104(0.04167) C105(0.04167) C122(0.04167)
 C103(0.04167) C101(0.04167) C100(0.04167) C130(0.04167) C102(0.04167)
 C84(0.04167) C85(0.04167) C86(0.04167) C119(0.04167) C117(0.04167)
 C116(0.04167) C83(0.04167) C118(0.04167) C121(0.04167) C126(0.04167)
 C127(0.04167) C120(0.04167)
4.a :
 C38(C65,C29,C13,C5,C6,C37,C66,C28,C12,C21,C45,C22,C46,C23,C47,C17,C48,C18,C49,
 C41,C44,C34,C61,C24,C58,C16,C56,C19,C50,C40,C43,C33,C60,C25,C57,C15,C52,C9,C3,
 C8,C2,C35,C62,C32,C59,C26,C55,C20,C51,C39,C42,C69,C64,C30,C68,C14,C53,C10,C4,
 C7,C1,C36,C63,C31,C67,C27,C54,C11,C70), C74(C73,C75,C112,C113,C72,C115,C114,
 C77,C78,C76,C79,C71,C80,C81,C82,C91,C90,C92,C89,C88,C98,C99,C87,C94,C95,C93,
 C96,C97,C107,C106,C129,C111,C110,C128,C109,C108,C125,C124,C123,C104,C105,C122,
 C103,C101,C100,C130,C102,C84,C85,C86,C119,C117,C116,C83,C118,C121,C126,C127,
 C120)
;
_shelx_res_checksum              49705
_shelx_hkl_checksum              2146
_olex2_submission_special_instructions 'No special instructions were received'