Photoinduced Electron Transfer and Electronic Energy Transfer in Naphthyl-Appended Cyclams
Paul V. Bernhardt; Evan G. Moore; Mark J. Riley; Inorganic Chemistry 40 (2001) 5799–5805; doi:10.1021/ic0102586

data_4320454
_publ_section_title
;
 Photoinduced Electron Transfer and Electronic Energy Transfer in
 Naphthyl-Appended Cyclams
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5799
_journal_page_last               5805
_journal_paper_doi               10.1021/ic0102586
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C27 H44 Cl2 Cu N8 O8'
_chemical_formula_weight         743.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.185(3)
_cell_length_b                   34.853(7)
_cell_length_c                   12.178(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     3442(2)
_computing_cell_refinement       'SET4 in CAD4'
_computing_data_collection       CAD4
_computing_data_reduction        XCAD4
_computing_molecular_graphics    PLATON
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \w-2\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.1675
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5912
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.79
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8035
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   \y-scans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.2139
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          3.899
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1064P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                2129
_reflns_number_total             5407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0102586_2.cif
_cod_data_source_block           em11b
_cod_database_code               4320454