Recognition of Thymine and Related Nucleosides by a ZnII-Cyclen Complex Bearing a Ferrocenyl Pendant
Gilles Gasser; Matthew J. Belousoff; Alan M. Bond; Zuzanna Kosowski; Leone Spiccia; Inorganic Chemistry 46 (2007) 1665–1674; doi:10.1021/ic061902p

data_4307410
_publ_contact_author_address
;School of Chemistry
Monash University
Wellington Rd, Clayton
VIC, 3800
;
_publ_contact_author_email       leone.spiccia@sci.monash.edu.au
_publ_contact_author_fax         +6199054597
_publ_contact_author_name        'Prof Leone Spiccia'
_publ_contact_author_phone       +6199054526
_publ_section_title
;
Recognition of Thymine and Related Nucleosides by a ZnII-Cyclen Complex
Bearing a Ferrocenyl Pendant
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1665
_journal_page_last               1674
_journal_paper_doi               10.1021/ic061902p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C21 H34 Cl2 Fe1 N7 O4 Zn1'
_chemical_formula_sum            'C42 H68 Cl4 Fe2 N14 O8 Zn2'
_chemical_formula_weight         1281.34
_chemical_name_common            C3
_chemical_name_systematic
;
 C3
;
_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            2
_cell_length_a                   11.3576(7)
_cell_length_b                   9.2364(5)
_cell_length_c                   24.7717(14)
_cell_measurement_reflns_used    413
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4
_cell_volume                     2598.6(3)
_computing_cell_refinement       'Apex 2 (Bruker 2005)'
_computing_data_collection       'Apex 2 (Bruker 2005)'
_computing_data_reduction        'Apex 2 (Bruker 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'Thin slice phi/omega'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22481
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         35.85
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_correction_T_min  0.4784
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular Prism'
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5666
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+11.6900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                4719
_reflns_number_total             5666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061902psi20061004_063451_2.cif
_cod_data_source_block           C3
_cod_database_code               4307410