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_1562753
_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), 0.929(C70)'
_chemical_formula_sum            'C65 I8 Sn2'
_chemical_formula_weight         2033.23
_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                   16.8763(13)
_cell_length_b                   16.8763(13)
_cell_length_c                   16.8763(13)
_cell_measurement_reflns_used    6206
_cell_measurement_temperature    295.01
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.70
_cell_volume                     4806.5(6)
_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      295.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19074
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.697
_diffrn_reflns_theta_min         1.706
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.225
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1063 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.7838.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.810
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.303
_refine_diff_density_max         1.028
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details
;
 Flack x determined using 419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         2081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0794
_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^)+(0.0277P)^2^+64.1267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.628
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1413
_reflns_number_total             2081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nl1c01181_si_002.cif
_cod_data_source_block           207_295
_cod_original_cell_volume        4806.5(11)
_cod_database_code               1562753
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.254
_shelx_estimated_absorpt_t_min   0.179
_olex2_refinement_description
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1. Uiso/Uaniso restraints and constraints
Uiso(C16) = Uiso(C61) = Uiso(C25) = Uiso(C51) = Uiso(C45) = Uiso(C44) =
Uiso(C17) = Uiso(C62) = Uiso(C26) = Uiso(C52) = Uiso(C35) = Uiso(C66) =
Uiso(C34) = Uiso(C67) = Uiso(C31) = Uiso(C2) = Uiso(C30) = Uiso(C1) = Uiso(C36)
= Uiso(C68) = Uiso(C43) = Uiso(C65) = Uiso(C20) = Uiso(C57) = Uiso(C32) =
Uiso(C3) = Uiso(C29) = Uiso(C70) = Uiso(C37) = Uiso(C69) = Uiso(C42) =
Uiso(C64) = Uiso(C21) = Uiso(C56) = Uiso(C33) = Uiso(C4) = Uiso(C49) = Uiso(C8)
= Uiso(C38) = Uiso(C12) = Uiso(C39) = Uiso(C13) = Uiso(C19) = Uiso(C58) =
Uiso(C22) = Uiso(C55) = Uiso(C28) = Uiso(C5) = Uiso(C48) = Uiso(C9) = Uiso(C41)
= Uiso(C15) = Uiso(C63) = Uiso(C60) = Uiso(C24) = Uiso(C53) = Uiso(C50) =
Uiso(C7) = Uiso(C46) = Uiso(C11) = Uiso(C40) = Uiso(C14) = Uiso(C18) =
Uiso(C59) = Uiso(C23) = Uiso(C54) = Uiso(C27) = Uiso(C6) = Uiso(C47) = Uiso(C10)
Uiso(C81) = Uiso(C82) = Uiso(C80) = Uiso(C83) = Uiso(C84) = Uiso(C87) =
Uiso(C86) = Uiso(C85) = Uiso(C91) = Uiso(C90) = Uiso(C79) = Uiso(C89) =
Uiso(C88) = Uiso(C101) = Uiso(C102) = Uiso(C103) = Uiso(C94) = Uiso(C93) =
Uiso(C78) = Uiso(C92) = Uiso(C100) = Uiso(C97) = Uiso(C98) = Uiso(C99) =
Uiso(C76) = Uiso(C75) = Uiso(C77) = Uiso(C95) = Uiso(C96) = Uiso(C74) =
Uiso(C73) = Uiso(C111) = Uiso(C124) = Uiso(C123) = Uiso(C125) = Uiso(C126) =
Uiso(C127) = Uiso(C122) = Uiso(C121) = Uiso(C128) = Uiso(C71) = Uiso(C72) =
Uiso(C129) = Uiso(C113) = Uiso(C108) = Uiso(C109) = Uiso(C110) = Uiso(C112) =
Uiso(C105) = Uiso(C106) = Uiso(C107) = Uiso(C116) = Uiso(C117) = Uiso(C118) =
Uiso(C104) = Uiso(C115) = Uiso(C130) = Uiso(C120) = Uiso(C119) = Uiso(C114)
2. Others
 Sof(I2B)=1-FVAR(1)
 Sof(I2A)=FVAR(1)
 Fixed Sof: C16(0.08333) C61(0.08333) C25(0.08333) C51(0.08333) C45(0.08333)
 C44(0.08333) C17(0.08333) C62(0.08333) C26(0.08333) C52(0.08333) C35(0.08333)
 C66(0.08333) C34(0.08333) C67(0.08333) C31(0.08333) C2(0.08333) C30(0.08333)
 C1(0.08333) C36(0.08333) C68(0.08333) C43(0.08333) C65(0.08333) C20(0.08333)
 C57(0.08333) C32(0.08333) C3(0.08333) C29(0.08333) C70(0.08333) C37(0.08333)
 C69(0.08333) C42(0.08333) C64(0.08333) C21(0.08333) C56(0.08333) C33(0.08333)
 C4(0.08333) C49(0.08333) C8(0.08333) C38(0.08333) C12(0.08333) C39(0.08333)
 C13(0.08333) C19(0.08333) C58(0.08333) C22(0.08333) C55(0.08333) C28(0.08333)
 C5(0.08333) C48(0.08333) C9(0.08333) C41(0.08333) C15(0.08333) C63(0.08333)
 C60(0.08333) C24(0.08333) C53(0.08333) C50(0.08333) C7(0.08333) C46(0.08333)
 C11(0.08333) C40(0.08333) C14(0.08333) C18(0.08333) C59(0.08333) C23(0.08333)
 C54(0.08333) C27(0.08333) C6(0.08333) C47(0.08333) C10(0.08333) C81(0.08333)
 C82(0.08333) C80(0.08333) C83(0.08333) C84(0.08333) C87(0.08333) C86(0.08333)
 C85(0.08333) C91(0.08333) C90(0.08333) C79(0.08333) C89(0.08333) C88(0.08333)
 C101(0.08333) C102(0.08333) C103(0.08333) C94(0.08333) C93(0.08333)
 C78(0.08333) C92(0.08333) C100(0.08333) C97(0.08333) C98(0.08333) C99(0.08333)
 C76(0.08333) C75(0.08333) C77(0.08333) C95(0.08333) C96(0.08333) C74(0.08333)
 C73(0.08333) C111(0.08333) C124(0.08333) C123(0.08333) C125(0.08333)
 C126(0.08333) C127(0.08333) C122(0.08333) C121(0.08333) C128(0.08333)
 C71(0.08333) C72(0.08333) C129(0.08333) C113(0.08333) C108(0.08333)
 C109(0.08333) C110(0.08333) C112(0.08333) C105(0.08333) C106(0.08333)
 C107(0.08333) C116(0.08333) C117(0.08333) C118(0.08333) C104(0.08333)
 C115(0.08333) C130(0.08333) C120(0.08333) C119(0.08333) C114(0.08333)
3.a :
 C16(C61,C25,C51,C45,C44,C17,C62,C26,C52,C35,C66,C34,C67,C31,C2,C30,C1,C36,C68,
 C43,C65,C20,C57,C32,C3,C29,C70,C37,C69,C42,C64,C21,C56,C33,C4,C49,C8,C38,C12,
 C39,C13,C19,C58,C22,C55,C28,C5,C48,C9,C41,C15,C63,C60,C24,C53,C50,C7,C46,C11,
 C40,C14,C18,C59,C23,C54,C27,C6,C47,C10), C81(C82,C80,C83,C84,C87,C86,C85,C91,
 C90,C79,C89,C88,C101,C102,C103,C94,C93,C78,C92,C100,C97,C98,C99,C76,C75,C77,
 C95,C96,C74,C73,C111,C124,C123,C125,C126,C127,C122,C121,C128,C71,C72,C129,C113,
 C108,C109,C110,C112,C105,C106,C107,C116,C117,C118,C104,C115,C130,C120,C119,
 C114)
;
_shelx_res_checksum              59004
_shelx_hkl_checksum              45950
_olex2_submission_special_instructions 'No special instructions were received'