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_4307409
_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         'C19 H32 Cl2 Fe N4 O9 Zn'
_chemical_formula_sum            'C19 H32 Cl2 Fe N4 O9 Zn'
_chemical_formula_weight         652.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.166(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5906(6)
_cell_length_b                   9.3692(3)
_cell_length_c                   17.1718(5)
_cell_measurement_reflns_used    33184
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     2505.57(14)
_computing_molecular_graphics    X-Seed
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'thin slice phi/omega scans, fixed chi'
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33184
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_correction_T_min  0.7140
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+3.5481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                6116
_reflns_number_total             7347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061902psi20061004_063451_1.cif
_cod_data_source_block           C1
_cod_database_code               4307409