A Platinum(II) Diammine Complex: <i>cis</i>-[Pt(C~8~H~11~N~5~O~3~)~2~(NH~3~)~2~]Cl~2~.2H~2~O
Sinur, A.; Grabner, S.; Acta Crystallographica Section C 51 (1995) 1769–1772; doi:10.1107/S0108270195002563

data_2003929
_publ_section_title
;
 A Platinum(II) Diammine Complex:
 <i>cis</i>-[Pt(C~8~H~11~N~5~O~3~)~2~(NH~3~)~2~]Cl~2~.2H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1769
_journal_page_last               1772
_journal_paper_doi               10.1107/S0108270195002563
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety
;
Pt 2+, (C8 H11 N5 O3)2, 2(H3 N), 2(Cl -), 2(H2 O)
;
_chemical_formula_structural     '[Pt (C8 H11 N5 O3)2 (N H3)2] Cl2 2(H2 O)'
_chemical_formula_sum            'C16 H32 Cl2 N12 O8 Pt'
_chemical_formula_weight         786.5
_chemical_name_common
;
cis-diammine-bisacyclovir platinum(II) chloride dihydrate
;
_chemical_name_systematic
;cis-diamminebis{2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6H-purin-6-one}
platinum(II)
 chloride dihydrate
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   20.270(9)
_cell_length_b                   20.270(9)
_cell_length_c                   12.30(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.66
_cell_measurement_theta_min      8.52
_cell_volume                     4377(18)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf Nonius)'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    'xtal FOURR patt'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_av_sigmaI/netI    .034
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22441
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        -10.87
_diffrn_standards_interval_time  333
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.099
_exptl_absorpt_correction_T_max  .3337
_exptl_absorpt_correction_T_min  .1288
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      1.78(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.57
_refine_diff_density_min         -4.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.013
_refine_ls_goodness_of_fit_obs   2.843
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .065
_refine_ls_R_factor_obs          .054
_refine_ls_shift/esd_max         .080
_refine_ls_shift/esd_mean        .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 6w~f~w~s~ (see text)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .066
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          3097
_reflns_number_total             3807
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            na1142.cif
_cod_data_source_block           ACIK
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w = 6w~f~w~s~ (see text)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 6w~f~w~s~ (see text)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 31 21'
_cod_original_formula_sum        'Pt C16 H32 Cl2 N12 O8'
_cod_database_code               2003929