A New Allotropic Form of <i>trans</i>-Dichlorobis(creatinine)platinum(II) Dihydrate
Ramos Silva, M.; Paixão, J. A.; Matos Beja, A.; Alte da Veiga, L.; Martín-Gil, J.; Martín-Gil, F. J.; Acta Crystallographica Section C 52 (1996) 2450–2452; doi:10.1107/S0108270196008086

data_2005494
_publ_section_title
;
 A New Allotropic Form of
 <i>trans</i>-Dichlorobis(creatinine)platinum(II) Dihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2450
_journal_page_last               2452
_journal_paper_doi               10.1107/S0108270196008086
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[Pt Cl2 (C4 H7 N3 O)2] , 2H2 O'
_chemical_formula_structural     '(Pt Cl2 N6 H14 C8 O2) 2(H2 O)'
_chemical_formula_sum            'C8 H18 Cl2 N6 O4 Pt'
_chemical_formula_weight         528.27
_chemical_name_systematic
;
Trans-Dichlorobis(creatinine)platinum(II) Dyhydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                107.63(2)
_cell_angle_beta                 117.60(2)
_cell_angle_gamma                74.810(2)
_cell_formula_units_Z            1
_cell_length_a                   7.313(2)
_cell_length_b                   9.057(2)
_cell_length_c                   6.994(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      8.18
_cell_volume                     387.16(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'profile data from \w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3385
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        10.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    9.429
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'good quality prism'
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.085
_refine_diff_density_max         '1.323 (adjacent to Pt)'
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.995
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_hydrogen_treatment
;
H atoms riding except for those of the water molecule
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_restrained_S_obs      1.023
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0551
_refine_ls_wR_factor_obs         0.0478
_reflns_number_observed          1639
_reflns_number_total             2260
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1117.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0195P)^2^] 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^)+(0.0195P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        387.2(2)
_cod_database_code               2005494