A Novel Metal-Binding Mode of Thymine Nucleobases: N(3) and O(4) Chelation†
Ruiz, José; Villa, María Dolores; Rodríguez, Venancio; Cutillas, Natalia; Vicente, Consuelo; López, Gregorio; Bautista, Delia; Inorganic Chemistry 46 (2007) 5448–5449; doi:10.1021/ic700843s

data_4333375
_publ_section_title
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 A Novel Metal-Binding Mode of Thymine Nucleobases:&#x00A0; N(3) and O(4)
 Chelation&#x2020;
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_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5448
_journal_page_last               5449
_journal_paper_doi               10.1021/ic700843s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H43 F10 N3 O2 Pd'
_chemical_formula_weight         822.11
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.3080(4)
_cell_length_b                   18.2252(7)
_cell_length_c                   38.2076(14)
_cell_measurement_reflns_used    7264
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.23
_cell_volume                     7177.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            75145
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.9533
_exptl_absorpt_correction_T_min  0.8165
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.35
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_refine_diff_density_max         10.508
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_refine_ls_hydrogen_treatment    'Rigid methyls, others riding'
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_refine_ls_number_reflns         7341
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_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^)+(0.1515P)^2^+152.9348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3089
_refine_ls_wR_factor_ref         0.3280
_reflns_number_gt                5575
_reflns_number_total             7341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700843ssup1.cif
_cod_data_source_block           vrr343cm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               4333375