Supramolecular photocatalysis: insights into cucurbit[8]uril catalyzed photodimerization of 6-methylcoumarin
Barry Pemberton; Raushan Singh; Alexander C. Johnson; Steffen Jockusch; Jose Paulo Da Silva; Angel Ugrinov; Nicholas J. Turro; D. K. Srivastava; Jayaraman Sivaguru; Chem.Commun. 47 (2011) 6323–; doi:10.1039/c1cc11164g

data_7106466
_publ_section_title
;
 Supramolecular photocatalysis: insights into cucurbit[8]uril catalyzed
 photodimerization of 6-methylcoumarin
;
_journal_name_full               Chem.Commun.
_journal_page_first              6323
_journal_paper_doi               10.1039/c1cc11164g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'(C48 H48 N32 O16), 2(C10 H8 O2), 13.5 (H2 O)'
_chemical_formula_sum            'C68 H64 N32 O33.5'
_chemical_formula_weight         1865.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4918(3)
_cell_length_b                   22.0793(4)
_cell_length_c                   22.2875(4)
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.19
_cell_measurement_theta_min      6.25
_cell_volume                     8115.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44959
_diffrn_reflns_theta_full        66.53
_diffrn_reflns_theta_max         66.53
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Acta Cryst (1995). A51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         6974
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1168P)^2^+18.2196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                6587
_reflns_number_total             6974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11164g.txt
_cod_data_source_block           cu_bxp9_0m
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7106466