Electronic Energy-Transfer Rate Constants for Geometrical Isomers of a Bichromophoric Macrocyclic Complex
Moore, Evan G.; Bernhardt, Paul V.; Riley, Mark J.; Smith, Trevor A.; Inorganic Chemistry 45 (2006) 51–58; doi:10.1021/ic050396l

data_4331515
_publ_section_title
;
 Electronic Energy-Transfer Rate Constants for Geometrical Isomers of a
 Bichromophoric Macrocyclic Complex
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              51
_journal_page_last               58
_journal_paper_doi               10.1021/ic050396l
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H48 Cl2 N6 O4 Zn1'
_chemical_formula_structural     'C38 H48 N6 CL2 O4 ZN'
_chemical_formula_sum            'C38 H48 Cl2 N6 O4 Zn'
_chemical_formula_weight         789.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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             2005-01-26T22:15:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.268(9)
_cell_length_b                   10.2200(10)
_cell_length_c                   23.539(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.889
_cell_measurement_theta_min      5.387
_cell_measurement_wavelength     0.71073
_cell_volume                     7443(3)
_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 CAD4'
_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      -0.31788E-1
_diffrn_orient_matrix_UB_12      -0.7437E-2
_diffrn_orient_matrix_UB_13      -0.29773E-1
_diffrn_orient_matrix_UB_21      0.5345E-2
_diffrn_orient_matrix_UB_22      -0.3384E-2
_diffrn_orient_matrix_UB_23      -0.38026E-1
_diffrn_orient_matrix_UB_31      0.2248E-2
_diffrn_orient_matrix_UB_32      -0.97541E-1
_diffrn_orient_matrix_UB_33      0.3612E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2612
_diffrn_reflns_av_unetI/netI     0.7638
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6649
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8377
_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   1
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.5
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.4763
_refine_ls_R_factor_gt           0.0762
_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^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                1027
_reflns_number_total             6535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050396lsup1.cif
_cod_data_source_block           em27271
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4331515
_exptl_absorpt_factor_mur        0.06
_exptl_absorpt_correction_t_ave  0.8907
_diffrn_standards_decay_corr_max 1.097
_diffrn_standards_decay_corr_min 0.965