<i>trans</i>-Bis(methylamine-<i>N</i>)bis(1-methylcytosine-<i>N</i>^3^)platinum(II) Bis[tetrachlorothallate(III)]
Zangrando, E.; Randaccio, L.; Pichierri, F.; Lippert, B.; Holthenrich, D.; Acta Crystallographica Section C 52 (1996) 2468–2470; doi:10.1107/S010827019600683X

data_2005475
_publ_section_title
;<i>trans</i>-Bis(methylamine-<i>N</i>)bis(1-methylcytosine-<i>N</i>^3^)platinum(II)
 Bis[tetrachlorothallate(III)]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2468
_journal_page_last               2470
_journal_paper_doi               10.1107/S010827019600683X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     '[Pt (N H2 Me)2(1-MeCyt)2](TlCl4)2'
_chemical_formula_iupac          '[Pt (C H5 N)2 (C5 H7 N3 O)2] [Tl Cl4]2'
_chemical_formula_moiety         'C12 H24 Cl8 N8 O2 Pt Tl2'
_chemical_formula_sum            'C12 H24 Cl8 N8 O2 Pt Tl2'
_chemical_formula_weight         1199.83
_chemical_name_systematic
;
trans-[bis(dimethylamino)bis(1-methylcytosine)
platinum(II)]bis(tetrachlorothallate(III))
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;
International Tables for X-ray Crystallography (1974, Vol. IV,
Tables 2.2A, 2.2C and 2.3.1)
;
_cell_angle_alpha                90.
_cell_angle_beta                 96.91(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.4346(10)
_cell_length_b                   15.8698(10)
_cell_length_c                   12.5590(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      11.9
_cell_volume                     1471.0(2)
_computing_cell_refinement       'CELDIM (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         conventional
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4284
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  66.6
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.43
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   '\y scan (North, Phillips \& Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1088.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2638
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0384
_reflns_number_observed          2638
_reflns_number_total             4246
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1076.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1471.0(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005475