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_1562754
_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), 0.893(C70)'
_chemical_formula_sum            'C62.5 I8 Sn2'
_chemical_formula_weight         2003.23
_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                   16.7390(13)
_cell_length_b                   16.7390(13)
_cell_length_c                   16.7390(13)
_cell_measurement_reflns_used    5656
_cell_measurement_temperature    295
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.72
_cell_volume                     4690.2(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
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            18754
_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         29.137
_diffrn_reflns_theta_min         1.720
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.377
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1431 before and 0.0461 after correction.
The Ratio of minimum to maximum transmission is 0.7416.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.837
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3596
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.266
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details
;
 Flack x determined using 409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         2127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0759
_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^)+(0.0471P)^2^+45.4265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1380
_reflns_number_total             2127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nl1c01181_si_003.cif
_cod_data_source_block           209b2-295
_cod_original_cell_volume        4690.2(11)
_cod_original_formula_sum        'C62.50 I8 Sn2'
_cod_database_code               1562754
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.282
_shelx_estimated_absorpt_t_min   0.155
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uiso(C13) = Uiso(C15) = Uiso(C16) = Uiso(C14) = Uiso(C23) = Uiso(C17) =
Uiso(C21) = Uiso(C54) = Uiso(C24) = Uiso(C22) = Uiso(C18) = Uiso(C53) =
Uiso(C20) = Uiso(C25) = Uiso(C12) = Uiso(C11) = Uiso(C35) = Uiso(C37) =
Uiso(C19) = Uiso(C51) = Uiso(C52) = Uiso(C46) = Uiso(C26) = Uiso(C28) =
Uiso(C10) = Uiso(C36) = Uiso(C34) = Uiso(C38) = Uiso(C48) = Uiso(C50) =
Uiso(C55) = Uiso(C47) = Uiso(C27) = Uiso(C29) = Uiso(C9) = Uiso(C40) =
Uiso(C33) = Uiso(C39) = Uiso(C49) = Uiso(C57) = Uiso(C56) = Uiso(C1) =
Uiso(C31) = Uiso(C30) = Uiso(C8) = Uiso(C41) = Uiso(C32) = Uiso(C2) = Uiso(C59)
= Uiso(C58) = Uiso(C60) = Uiso(C45) = Uiso(C7) = Uiso(C42) = Uiso(C43) =
Uiso(C3) = Uiso(C6) = Uiso(C4) = Uiso(C44) = Uiso(C5)
Uiso(C66) = Uiso(C72) = Uiso(C73) = Uiso(C130) = Uiso(C71) = Uiso(C74) =
Uiso(C84) = Uiso(C129) = Uiso(C64) = Uiso(C127) = Uiso(C70) = Uiso(C75) =
Uiso(C82) = Uiso(C85) = Uiso(C83) = Uiso(C128) = Uiso(C65) = Uiso(C63) =
Uiso(C126) = Uiso(C69) = Uiso(C76) = Uiso(C81) = Uiso(C77) = Uiso(C86) =
Uiso(C87) = Uiso(C102) = Uiso(C62) = Uiso(C123) = Uiso(C68) = Uiso(C101) =
Uiso(C80) = Uiso(C78) = Uiso(C122) = Uiso(C88) = Uiso(C103) = Uiso(C61) =
Uiso(C67) = Uiso(C104) = Uiso(C124) = Uiso(C125) = Uiso(C97) = Uiso(C79) =
Uiso(C89) = Uiso(C98) = Uiso(C119) = Uiso(C120) = Uiso(C96) = Uiso(C110) =
Uiso(C111) = Uiso(C105) = Uiso(C118) = Uiso(C112) = Uiso(C100) = Uiso(C90) =
Uiso(C99) = Uiso(C121) = Uiso(C95) = Uiso(C109) = Uiso(C106) = Uiso(C117) =
Uiso(C113) = Uiso(C91) = Uiso(C94) = Uiso(C116) = Uiso(C108) = Uiso(C107) =
Uiso(C114) = Uiso(C92) = Uiso(C93) = Uiso(C115)
2. Others
 Sof(I2B)=1-FVAR(1)
 Sof(I2A)=FVAR(1)
 Fixed Sof: C72(0.04167) C81(0.04167) C91(0.04167) C108(0.04167) C66(0.04167)
 C65(0.04167) C73(0.04167) C80(0.04167) C92(0.04167) C109(0.04167)
 C102(0.04167) C123(0.04167) C101(0.04167) C122(0.04167) C97(0.04167)
 C119(0.04167) C96(0.04167) C118(0.04167) C103(0.04167) C124(0.04167)
 C128(0.04167) C126(0.04167) C76(0.04167) C86(0.04167) C98(0.04167)
 C120(0.04167) C95(0.04167) C117(0.04167) C104(0.04167) C125(0.04167)
 C129(0.04167) C127(0.04167) C77(0.04167) C87(0.04167) C99(0.04167)
 C121(0.04167) C106(0.04167) C113(0.04167) C62(0.04167) C68(0.04167)
 C63(0.04167) C69(0.04167) C75(0.04167) C85(0.04167) C78(0.04167) C88(0.04167)
 C94(0.04167) C116(0.04167) C105(0.04167) C112(0.04167) C130(0.04167)
 C71(0.04167) C82(0.04167) C83(0.04167) C100(0.04167) C90(0.04167)
 C107(0.04167) C114(0.04167) C61(0.04167) C67(0.04167) C64(0.04167)
 C70(0.04167) C74(0.04167) C84(0.04167) C79(0.04167) C89(0.04167) C93(0.04167)
 C115(0.04167) C110(0.04167) C111(0.04167) C15(0.125) C16(0.125) C14(0.125)
 C17(0.125) C18(0.125) C21(0.125) C20(0.125) C19(0.125) C25(0.125) C24(0.125)
 C13(0.125) C23(0.125) C22(0.125) C35(0.125) C36(0.125) C37(0.125) C28(0.125)
 C27(0.125) C12(0.125) C26(0.125) C34(0.125) C31(0.125) C32(0.125) C33(0.125)
 C10(0.125) C9(0.125) C11(0.125) C29(0.125) C30(0.125) C8(0.125) C7(0.125)
 C45(0.125) C53(0.125) C52(0.125) C54(0.125) C55(0.125) C56(0.125) C51(0.125)
 C50(0.125) C57(0.125) C5(0.125) C6(0.125) C58(0.125) C4(0.125) C42(0.125)
 C43(0.125) C44(0.125) C3(0.125) C39(0.125) C40(0.125) C41(0.125) C2(0.125)
 C47(0.125) C46(0.125) C38(0.125) C1(0.125) C59(0.125) C49(0.125) C48(0.125)
 C60(0.125)
3.a :
 C72(C81,C91,C108,C66,C65,C73,C80,C92,C109,C102,C123,C101,C122,C97,C119,C96,
 C118,C103,C124,C128,C126,C76,C86,C98,C120,C95,C117,C104,C125,C129,C127,C77,C87,
 C99,C121,C106,C113,C62,C68,C63,C69,C75,C85,C78,C88,C94,C116,C105,C112,C130,C71,
 C82,C83,C100,C90,C107,C114,C61,C67,C64,C70,C74,C84,C79,C89,C93,C115,C110,C111),
  C15(C16,C14,C17,C18,C21,C20,C19,C25,C24,C13,C23,C22,C35,C36,C37,C28,C27,C12,
 C26,C34,C31,C32,C33,C10,C9,C11,C29,C30,C8,C7,C45,C53,C52,C54,C55,C56,C51,C50,
 C57,C5,C6,C58,C4,C42,C43,C44,C3,C39,C40,C41,C2,C47,C46,C38,C1,C59,C49,C48,C60)
;
_shelx_res_checksum              76350
_shelx_hkl_checksum              7115
_olex2_submission_special_instructions 'No special instructions were received'