O6-Corona[6]arenes with Expanded Cavities for Specific Complexation with C70.
Lu, Yao; Fu, Zhan-Da; Guo, Qing-Hui; Wang, Mei-Xiang; Organic letters 19 (2017) 1590–1593; doi:10.1021/acs.orglett.7b00409

data_1546615
_publ_section_title
;
 O6-Corona[6]arenes with Expanded Cavities for Specific Complexation with
 C70.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1590
_journal_page_last               1593
_journal_paper_doi               10.1021/acs.orglett.7b00409
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C42 H18 Br6 N12 O6'
_chemical_formula_sum            'C42 H18 Br6 N12 O6'
_chemical_formula_weight         1266.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_cell_length_b                   27.722(6)
_cell_length_c                   27.939(6)
_cell_measurement_reflns_used    16215
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_cell_measurement_theta_max      27.4838
_cell_measurement_theta_min      1.0378
_cell_volume                     5146.4(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
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_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9675
              2theta: -20.1550
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 270.0000
                 XTD: 44.9675
              2theta: -20.1550
scan:
    Number of images: 326
               Slice: -110.0000 - 53.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9675
              2theta: -20.1550
scan:
    Number of images: 180
               Slice: -87.5000 - 2.5000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9675
              2theta: -20.1550
;
_diffrn_measurement_device
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Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
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_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.1307
_diffrn_orient_matrix_UB_12      -0.0740
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_diffrn_orient_matrix_UB_21      -0.0177
_diffrn_orient_matrix_UB_22      0.0314
_diffrn_orient_matrix_UB_23      -0.0015
_diffrn_orient_matrix_UB_31      -0.0008
_diffrn_orient_matrix_UB_32      -0.0021
_diffrn_orient_matrix_UB_33      -0.0359
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.466
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    4.735
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       red
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+7.9111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10919
_reflns_number_total             11841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b00409_si_004.cif
_cod_data_source_block           mx4927m_sq
_cod_depositor_comments          'Adding full bibliography for 1546615.cif.'
_cod_original_cell_volume        5146.5(19)
_cod_database_code               1546615
_diffrn_number_total             12106
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), C16(H16), C17(H17),
 C19(H19), C22(H22), C23(H23), C26(H26), C30(H30), C31(H31), C33(H33), C36(H36),
  C39(H39), C40(H40)
;
_shelx_res_checksum              19200
_shelx_hkl_checksum              77239
_shelx_fab_checksum              19254
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'