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_7125048
_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         '2(C24 H32 B2 N2 O4)'
_chemical_formula_sum            'C48 H64 B4 N4 O8'
_chemical_formula_weight         868.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.954(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.4277(3)
_cell_length_b                   10.2330(4)
_cell_length_c                   18.9139(7)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.2780
_cell_measurement_theta_min      4.6920
_cell_volume                     1239.41(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
  1 omega  -29.00   62.00   1.0000   15.0200
omega____ theta____ kappa____ phi______ frames
    -       40.9313  -57.0000  120.0000 91

  2 omega   29.00   76.00   1.0000   15.0200
omega____ theta____ kappa____ phi______ frames
    -       40.9313  -99.0000   60.0000 47

  3 omega   41.00   99.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  -45.0000    0.0000 58

  4 omega   55.00   91.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  -30.0000  -60.0000 36

  5 omega  112.00  155.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  -15.0000 -150.0000 43

  6 omega  112.00  178.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  125.0000   60.0000 66

  7 omega  111.00  177.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051   30.0000  120.0000 66

  8 omega   31.00   56.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  -15.0000 -150.0000 25

  9 omega   27.00  103.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  -94.0000    0.0000 76

 10 omega -114.00   -8.00   1.0000   15.0200
omega____ theta____ kappa____ phi______ frames
    -      -40.9313  -77.0000 -120.0000 106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1955935000
_diffrn_orient_matrix_UB_12      -0.0086378000
_diffrn_orient_matrix_UB_13      0.0530408000
_diffrn_orient_matrix_UB_21      -0.1261328000
_diffrn_orient_matrix_UB_22      0.0541275000
_diffrn_orient_matrix_UB_23      0.0591525000
_diffrn_orient_matrix_UB_31      -0.0607560000
_diffrn_orient_matrix_UB_32      -0.1401557000
_diffrn_orient_matrix_UB_33      0.0195093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4423
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        74.000
_diffrn_reflns_theta_max         74.863
_diffrn_reflns_theta_min         4.693
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
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_density_diffrn    1.163
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.1048
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0752P)^2^+0.6171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1704
_reflns_number_total             2453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06445k2.cif
_cod_data_source_block           Compound_3a_hbintc
_cod_database_code               7125048
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C54 H60 B6 N6 O12'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C3(H3), C6(H6)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              8435
_shelx_hkl_checksum              47144
_olex2_submission_special_instructions 'No special instructions were received'