Binding of Nitrate to a CuII-Cyclen Complex Bearing a Ferrocenyl Pendant: Synthesis, Solid-State X-ray Structure, and Solution-Phase Electrochemical and Spectrophotometric Studies
Gilles Gasser; Matthew J. Belousoff; Alan M. Bond; Leone Spiccia; Inorganic Chemistry 46 (2007) 3876–3888; doi:10.1021/ic061622+

data_4327214
_publ_section_title
;
 Binding of Nitrate to a CuII-Cyclen Complex Bearing a Ferrocenyl Pendant:
 Synthesis, Solid-State X-ray Structure, and Solution-Phase
 Electrochemical and Spectrophotometric Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3876
_journal_page_last               3888
_journal_paper_doi               10.1021/ic061622+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C19 H30 Cu Fe N6 O6'
_chemical_formula_sum            'C19 H30 Cu Fe N6 O6'
_chemical_formula_weight         557.88
_chemical_name_common            C1
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6366(11)
_cell_length_b                   9.9935(7)
_cell_length_c                   13.6266(9)
_cell_measurement_reflns_used    387
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     2265.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'thin slice 360deg phi scan'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12015
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.8808
_exptl_absorpt_correction_T_min  0.7923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+6.1780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                2286
_reflns_number_total             2602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0616222Bsi20060829_040000.cif
_cod_data_source_block           C1
_cod_database_code               4327214