Photocontrol over Cucurbit[8]uril Complexes: Stoichiometry and Supramolecular Polymers
Jesús del Barrio; Peter N. Horton; Didier Lairez; Gareth O. Lloyd; Chris Toprakcioglu; Oren A. Scherman; Journal of the American Chemical Society 135 (2013) 11760–11763; doi:10.1021/ja406556h

data_4120292
_publ_section_title
;
 Photocontrol over Cucurbit[8]uril Complexes: Stoichiometry and
 Supramolecular Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11760
_journal_page_last               11763
_journal_paper_doi               10.1021/ja406556h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C66 H66 N35 O17'
_chemical_formula_weight         1621.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   39.136(8)
_cell_length_b                   39.136(8)
_cell_length_c                   26.968(6)
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.3
_cell_measurement_theta_min      2.1
_cell_volume                     35771(13)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 3.1 b18
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 3.1 b18
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 3.1 b18
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 22.2222
_diffrn_detector_type            'Rigaku HG Saturn944+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle quarter \c goniometer'
_diffrn_measurement_device_type  'Rigaku AFC11'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, Varimax '
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23270
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.08
_diffrn_source_current           30
_diffrn_source_power             1.2
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.7345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Rigaku CrystalClear-SM Expert 3.1 b18
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       Rod
_exptl_crystal_F_000             15174
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2141
_refine_ls_number_reflns         23270
_refine_ls_number_restraints     4513
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1682P)^2^+33.7886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2643
_refine_ls_wR_factor_ref         0.2904
_reflns_number_gt                17044
_reflns_number_total             23270
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja406556h_si_002.cif
_cod_data_source_block           2012ncs0859
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4120292