Intramolecular Electronic Energy Transfer in Bichromophoric Macrocyclic Complexes
Paul V. Bernhardt; Evan G. Moore; Mark J. Riley; Inorganic Chemistry 41 (2002) 3025–3031; doi:10.1021/ic0255306

data_4318055
_publ_section_title
;
 Intramolecular Electronic Energy Transfer in Bichromophoric Macrocyclic
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3025
_journal_page_last               3031
_journal_paper_doi               10.1021/ic0255306
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H50 Cl2 Cu1 N6 O8'
_chemical_formula_structural     'C44 H50 N6 CL2 O8 CU'
_chemical_formula_sum            'C34 H46 Cl2 Cu N6 O8'
_chemical_formula_weight         801.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2002-01-17T11:43:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.760(10)
_cell_angle_beta                 98.980(10)
_cell_angle_gamma                106.440(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4120(10)
_cell_length_b                   14.536(2)
_cell_length_c                   15.902(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_measurement_wavelength     0.71073
_cell_volume                     1748.0(4)
_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 1
_diffrn_measured_fraction_theta_max 1
_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      0.88792E-1
_diffrn_orient_matrix_UB_12      0.2423E-2
_diffrn_orient_matrix_UB_13      0.51076E-1
_diffrn_orient_matrix_UB_21      0.88728E-1
_diffrn_orient_matrix_UB_22      0.01397
_diffrn_orient_matrix_UB_23      -0.34583E-1
_diffrn_orient_matrix_UB_31      0.24413E-1
_diffrn_orient_matrix_UB_32      0.74251E-1
_diffrn_orient_matrix_UB_33      0.26393E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1568
_diffrn_reflns_av_unetI/netI     0.4562
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6577
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.54
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        16
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.8229
_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   6
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.342
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                1550
_reflns_number_total             6117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255306_s1_2.cif
_cod_data_source_block           1803em19
_cod_database_code               4318055
_exptl_absorpt_factor_mur        0.06
_exptl_absorpt_correction_t_ave  0.8768
_diffrn_standards_decay_corr_max 1.204
_diffrn_standards_decay_corr_min 0.882