Tetrakis- and Tris(1-Methyluracil) Complexes of PtII: Formation and Properties of a Carbon-Bonded Nucleobase Species as Well as of Heternonuclear Derivatives
Holland, Lars; Shen, Wei-Zheng; Micklitz, Wolfgang; Lippert, Bernhard; Inorganic Chemistry 46 (2007) 11356–11365; doi:10.1021/ic701768a

data_4333498
_publ_section_title
;
 Tetrakis- and Tris(1-Methyluracil) Complexes of PtII:&#x00A0; Formation
 and Properties of a Carbon-Bonded Nucleobase Species as Well as of
 Heternonuclear Derivatives
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11356
_journal_page_last               11365
_journal_paper_doi               10.1021/ic701768a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C20 H19 K2 N8 O17 Pt'
_chemical_formula_sum            'C20 H19 K2 N8 O17 Pt'
_chemical_formula_weight         916.72
_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'
_audit_creation_date             2006-12-05T18:23:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.033(3)
_cell_length_b                   20.015(4)
_cell_length_c                   13.697(3)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     3571.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'profile fitled'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12333
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    4.239
_exptl_absorpt_correction_T_max  0.6765
_exptl_absorpt_correction_T_min  0.3628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.955
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                3481
_reflns_number_total             6285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701768asup1.cif
_cod_data_source_block           2780
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3571.6(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4333498