Aromatic Dicupra[10]annulenes.
Wei, Junnian; Zhang, Yongliang; Chi, Yue; Liu, Liang; Zhang, Wen-Xiong; Xi, Zhenfeng; Journal of the American Chemical Society 138 (2016) 60–63; doi:10.1021/jacs.5b11317

data_4129877
_publ_section_title
;
 Aromatic Dicupra[10]annulenes.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              60
_journal_page_last               63
_journal_paper_doi               10.1021/jacs.5b11317
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C60 H88 Cu2 Li4 O4 Si4'
_chemical_formula_sum            'C60 H88 Cu2 Li4 O4 Si4'
_chemical_formula_weight         1140.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.480(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8407(5)
_cell_length_b                   25.2345(6)
_cell_length_c                   16.6932(4)
_cell_measurement_reflns_used    8268
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.0060
_cell_measurement_theta_min      3.7180
_cell_volume                     6249.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -11.00   77.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8579   77.0000  -90.0000 88

  2 omega  -36.00   59.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.7173   57.0000  150.0000 95

  3 omega  -81.00   16.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.7173  -57.0000    0.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0474274000
_diffrn_orient_matrix_UB_12      0.0033606000
_diffrn_orient_matrix_UB_13      0.0026852000
_diffrn_orient_matrix_UB_21      -0.0043041000
_diffrn_orient_matrix_UB_22      0.0249772000
_diffrn_orient_matrix_UB_23      -0.0191953000
_diffrn_orient_matrix_UB_31      -0.0042135000
_diffrn_orient_matrix_UB_32      0.0124214000
_diffrn_orient_matrix_UB_33      0.0378478000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.885
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+7.1024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5017
_reflns_number_total             6155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b11317_si_002.cif
_cod_data_source_block           exp_3448
_cod_database_code               4129877
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C25 H15 Cu2 Si2 Li4'
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.021) H5(0.026) H6(0.028) H7(0.026) H8(0.019) H12(0.027)
 H13(0.038) H14(0.042) H15(0.04) H16(0.029) H17A(0.037) H17B(0.037) H17C(0.037)
 H18A(0.04) H18B(0.04) H18C(0.04) H19A(0.046) H19B(0.046) H19C(0.046)
 H20A(0.045) H20B(0.045) H20C(0.045) H21A(0.05) H21B(0.05) H21C(0.05)
 H22A(0.039) H22B(0.039) H22C(0.039) H23A(0.026) H23B(0.026) H24A(0.031)
 H24B(0.031) H25A(0.038) H25B(0.038) H26A(0.04) H26B(0.04) H27A(0.043)
 H27B(0.043) H28A(0.073) H28B(0.073) H29A(0.054) H29B(0.054) H30A(0.04)
 H30B(0.04)
 Fixed X: H4(1.1352) H5(1.1481) H6(1.0361) H7(0.9104) H8(0.8974) H12(0.9919)
 H13(0.9286) H14(0.8262) H15(0.7946) H16(0.8618) H17A(1.1052) H17B(1.1606)
 H17C(1.176) H18A(1.1486) H18B(1.1081) H18C(1.0527) H19A(0.9038) H19B(0.9745)
 H19C(0.9243) H20A(0.7598) H20B(0.7444) H20C(0.8311) H21A(0.9264) H21B(0.8302)
 H21C(0.908) H22A(0.7753) H22B(0.7036) H22C(0.7433) H23A(0.7199) H23B(0.73)
 H24A(0.5747) H24B(0.5997) H25A(0.5716) H25B(0.6156) H26A(0.7069) H26B(0.7337)
 H27A(1.3079) H27B(1.3297) H28A(1.4081) H28B(1.3412) H29A(1.2728) H29B(1.327)
 H30A(1.2164) H30B(1.1558)
 Fixed Y: H4(0.3835) H5(0.4653) H6(0.4954) H7(0.4432) H8(0.3611) H12(0.0093)
 H13(-0.0712) H14(-0.1114) H15(-0.0725) H16(0.0062) H17A(0.3509) H17B(0.3066)
 H17C(0.3173) H18A(0.1958) H18B(0.2031) H18C(0.1732) H19A(0.2528) H19B(0.2778)
 H19C(0.3137) H20A(0.1853) H20B(0.1794) H20C(0.2079) H21A(0.1288) H21B(0.1057)
 H21C(0.0681) H22A(0.0309) H22B(0.0759) H22C(0.0642) H23A(0.2895) H23B(0.3443)
 H24A(0.2996) H24B(0.3336) H25A(0.2523) H25B(0.2214) H26A(0.2787) H26B(0.2226)
 H27A(0.1167) H27B(0.1383) H28A(0.062) H28B(0.0325) H29A(0.0014) H29B(0.0401)
 H30A(0.0984) H30B(0.054)
 Fixed Z: H4(0.2183) H5(0.1581) H6(0.0708) H7(0.0439) H8(0.104) H12(0.0845)
 H13(0.0499) H14(0.1327) H15(0.2542) H16(0.2913) H17A(0.022) H17B(-0.0205)
 H17C(0.0713) H18A(0.0517) H18B(-0.0352) H18C(0.0295) H19A(-0.0213) H19B(-
 0.0783) H19C(-0.017) H20A(0.1402) H20B(0.0474) H20C(0.0815) H21A(-0.0286)
 H21B(-0.0481) H21C(-0.0182) H22A(0.0924) H22B(0.0795) H22C(0.1656)
 H23A(0.1305) H23B(0.1751) H24A(0.1632) H24B(0.2401) H25A(0.2972) H25B(0.2256)
 H26A(0.3484) H26B(0.3146) H27A(0.2345) H27B(0.1484) H28A(0.1446) H28B(0.2015)
 H29A(0.0927) H29B(0.0373) H30A(0.0343) H30B(0.0717)
;
_olex2_submission_special_instructions 'No special instructions were received'