Crystal structures of a protonated form of trans-[Pt(NH3)2(mura)2] and of a derivative containing three different metal ions, Pt2+, Ag+, and Na+ (mura = 1-methyluracilate). Major difference in packing between heteronuclear pyrimidine nucleobase complexes of cis- and trans-(NH3)2PtII
Zamora, Felix; Witkowski, Holger; Freisinger, Eva; Müller, Jens; Thormann, Birgit; Albinati, Alberto; Lippert, Bernhard; Journal of the Chemical Society, Dalton Transactions  (1999) 175–; doi:10.1039/a804813d

data_7026986
_publ_section_title
;
 Crystal structures of a protonated form of trans-[Pt(NH3)2(mura)2] and of
 a derivative containing three different metal ions, Pt2+, Ag+, and Na+
 (mura = 1-methyluracilate). Major difference in packing
 between heteronuclear pyrimidine nucleobase complexes of cis- and
 trans-(NH3)2PtII
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              175
_journal_paper_doi               10.1039/a804813d
_journal_year                    1999
_chemical_formula_sum            'C20 H53 Ag Cl2 N12 Na O26.5 Pt2'
_chemical_formula_weight         1477.68
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.379(3)
_cell_length_b                   20.590(4)
_cell_length_c                   14.925(3)
_cell_measurement_reflns_used    55374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      3.14
_cell_volume                     5064.1(19)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, Netherlands)'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method       'profile fitted'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_sigmaI/netI    0.1267
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55374
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    6.097
_exptl_absorpt_correction_T_max  0.7000
_exptl_absorpt_correction_T_min  0.1150
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sticks
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.868
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment
'refU, except H10A to H10F and H1A to H1C noref'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.164
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_obs          0.0440
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1404
_refine_ls_wR_factor_obs         0.0922
_reflns_number_gt                1760
_reflns_number_total             3416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            804813Dsup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2023-11-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         738.84
_cod_original_formula_units_Z            8
_cod_original_cell_volume        5064.1(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C10 H26.50 Ag0.50 Cl N6 Na0.50 O13.25 Pt'
_cod_database_code               7026986