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_4318054
_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 N6 Ni1 O8'
_chemical_formula_structural     'C44 H50 NI N6 CL2 O8'
_chemical_formula_sum            'C38 H52 Cl2 N8 Ni O8'
_chemical_formula_weight         878.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2002-01-17T11:17:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.735(2)
_cell_length_b                   8.2791(7)
_cell_length_c                   20.136(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_measurement_wavelength     0.71073
_cell_volume                     2052.5(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      296(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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      0.11787E-1
_diffrn_orient_matrix_UB_12      -0.31617E-1
_diffrn_orient_matrix_UB_13      -0.45464E-1
_diffrn_orient_matrix_UB_21      -0.79798E-1
_diffrn_orient_matrix_UB_22      -0.18447E-1
_diffrn_orient_matrix_UB_23      -0.18247E-1
_diffrn_orient_matrix_UB_31      -0.9529E-2
_diffrn_orient_matrix_UB_32      0.115134
_diffrn_orient_matrix_UB_33      -0.15434E-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  0.1903
_diffrn_reflns_av_unetI/netI     0.199
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3756
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        21
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.664
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2782
_refine_ls_R_factor_gt           0.1078
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2871
_refine_ls_wR_factor_ref         0.3834
_reflns_number_gt                1217
_reflns_number_total             3582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255306_s1_1.cif
_cod_data_source_block           1793em18
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4318054
_diffrn_standards_decay_corr_max 1.256
_diffrn_standards_decay_corr_min 0.969