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_4307411
_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         ' C24 H34 Cl Fe N6 O8 Zn'
_chemical_formula_sum            'C24 H34 Cl Fe N6 O8 Zn'
_chemical_formula_weight         691.24
_chemical_name_common            C4
_chemical_name_systematic
;
 C4
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.691(2)
_cell_length_b                   14.152(3)
_cell_length_c                   35.978(7)
_cell_measurement_reflns_used    56601
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4
_cell_volume                     5953(2)
_computing_cell_refinement       'HKL Scalepack (Otwinoswski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'HKL Denzo (Otwinoswski & Minor, 1997)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thick Slice Phi and Omega 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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            56601
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.8815
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow-Orange
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectanglular Prism'
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         14179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0821
_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^+43.8907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2180
_reflns_number_gt                9183
_reflns_number_total             14179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061902psi20061004_063451_3.cif
_cod_data_source_block           C4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307411