Intra- vs intermolecular photoinduced electron transfer reactions of a macrocyclic donor-acceptor dyad.
Moore, Evan G.; Bernhardt, Paul V.; Fürstenberg, Alexandre; Riley, Mark J.; Vauthey, Eric; The journal of physical chemistry. A 109 (2005) 11715–11723; doi:10.1021/jp0547414

data_1506415
_publ_section_title
;
 Intra- vs intermolecular photoinduced electron transfer reactions of a
 macrocyclic donor-acceptor dyad.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              11715
_journal_page_last               11723
_journal_paper_doi               10.1021/jp0547414
_journal_volume                  109
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H51 N7'
_chemical_formula_sum            'C36 H51 N7'
_chemical_formula_weight         581.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2005-08-19T21:33:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.714(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2709(9)
_cell_length_b                   32.431(3)
_cell_length_c                   11.698(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.538
_cell_measurement_theta_min      9
_cell_measurement_wavelength     0.71073
_cell_volume                     3289.8(7)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.031047
_diffrn_orient_matrix_UB_12      0.013421
_diffrn_orient_matrix_UB_13      0.082117
_diffrn_orient_matrix_UB_21      0.016375
_diffrn_orient_matrix_UB_22      -0.027755
_diffrn_orient_matrix_UB_23      0.039796
_diffrn_orient_matrix_UB_31      0.109892
_diffrn_orient_matrix_UB_32      0.00036
_diffrn_orient_matrix_UB_33      0.004774
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.163
_diffrn_reflns_av_unetI/netI     0.6389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6136
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   2
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.4912
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                855
_reflns_number_total             5758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0547414si20050822_114315.cif
_cod_data_source_block           1393em23
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1506415
_exptl_absorpt_factor_mur        0.007
_exptl_absorpt_correction_t_ave  0.9705
_diffrn_standards_decay_corr_max 1.083
_diffrn_standards_decay_corr_min 0.962