Piperazine (and Derivatives) Platinum(II) Complexes: <i>trans</i>-Bis(<i>N</i>-methylpiperazine-<i>N</i>,<i>N</i>')platinum(II) Dichloride Tetrahydrate
Marzotto, Armando; Clemente, Dore Augusto; Valle, Giovanni; Acta Crystallographica Section C 53 (1997) 1580–1583; doi:10.1107/S0108270197007506

data_2006714
_publ_section_title
;
 Piperazine (and Derivatives) Platinum(II) Complexes:
 <i>trans</i>-Bis(<i>N</i>-methylpiperazine-<i>N</i>,<i>N</i>')platinum(II)
 Dichloride Tetrahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1580
_journal_page_last               1583
_journal_paper_doi               10.1107/S0108270197007506
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pt (C5 H12 N2)2] Cl2, 4H2 O'
_chemical_formula_sum            'C10 H32 Cl2 N4 O4 Pt'
_chemical_formula_weight         538.39
_chemical_name_systematic
;
trans-[bis(N-methylpiperazine)Platinum(II)] dichloride tetrahydrate.
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.10(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.501(2)
_cell_length_b                   14.235(3)
_cell_length_c                   12.485(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      14
_cell_volume                     1865.9(6)
_computing_cell_refinement       'Philips-Pavia University software'
_computing_data_collection       'Philips PW1100/20 software'
_computing_data_reduction        RIFLUP80
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100/20'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2814
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1384
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         5.23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.873
_exptl_absorpt_correction_T_max  0.185
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type
'refined from \DF (XABS2; Parking, Moezzi & Hope, 1995)'
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.202
_refine_diff_density_min         -2.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_obs          .073
_refine_ls_shift/esd_max         0.032
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1731P)^2^+4.749P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.213
_refine_ls_wR_factor_obs         .202
_reflns_number_observed          1092
_reflns_number_total             1384
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1302.cif
_cod_data_source_block           na1302
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1731P)^2^+4.749P] 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^)+(0.1731P)^2^+4.749P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006714