Affinity modulation of photoresponsive hosts for fullerenes: light-gated corannulene tweezers.
Barbero, Héctor; Ferrero, Sergio; Álvarez-Miguel, Lucía; Gómez-Iglesias, Patricia; Miguel, Daniel; Álvarez, Celedonio M; Chemical communications (Cambridge, England) 52 (2016) 12964–12967; doi:10.1039/c6cc06445k

data_7125050
_publ_section_title
;
 Affinity modulation of photoresponsive hosts for fullerenes: light-gated
 corannulene tweezers.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12964
_journal_page_last               12967
_journal_paper_doi               10.1039/c6cc06445k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C40 H26 N2'
_chemical_formula_sum            'C40 H26 N2'
_chemical_formula_weight         534.63
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-07-25
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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2016-07-19 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_details
;
  1 omega   -3.00   27.00   1.0000  170.6850
omega____ theta____ kappa____ phi______ frames
    -       -9.7933  -99.0000   90.0000 30

  2 omega   -8.00   72.00   1.0000  170.6850
omega____ theta____ kappa____ phi______ frames
    -       11.8245   37.0000 -180.0000 80

  3 omega  -43.00   40.00   1.0000  170.6850
omega____ theta____ kappa____ phi______ frames
    -       11.8245  -57.0000  -30.0000 83
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_33      -0.0444837000
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.1362
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_diffrn_reflns_theta_min         2.319
_diffrn_source                   'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3206
_exptl_crystal_size_mid          0.0864
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_refine_diff_density_max         0.145
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     190
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_refine_ls_R_factor_all          0.2398
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1045
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_cod_data_source_block           Compound_4b_hbmazophena
_cod_database_code               7125050
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_chemical_oxdiff_formula         'C40 H26 N2'
_reflns_odcompleteness_completeness 99.83
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_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24)
;
_shelx_res_checksum              58403
_shelx_hkl_checksum              25010
_olex2_submission_special_instructions 'No special instructions were received'