Platinum(II) Complexes of Piperazine (and Derivatives): <i>cis</i>-Diiodo(<i>N</i>-methylpiperazine-<i>N</i>,<i>N</i>')platinum(II)
Ciccarese, Antonella; Clemente, Dore Augusto; Fanizzi, Francesco P.; Marzotto, Armando; Valle, Giovanni; Acta Crystallographica Section C 54 (1998) 1779–1781; doi:10.1107/S0108270198009755

data_2007987
_publ_section_title
;
 Platinum(II) Complexes of Piperazine (and Derivatives):
 <i>cis</i>-Diiodo(<i>N</i>-methylpiperazine-<i>N</i>,<i>N</i>')platinum(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1779
_journal_page_last               1781
_journal_paper_doi               10.1107/S0108270198009755
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[PtI2 (C5 H12 N2 )]'
_chemical_formula_moiety         'C5 H12 I2 N2 Pt'
_chemical_formula_structural     'Pt I2 (C5 H12 N2)'
_chemical_formula_sum            'C5 H12 I2 N2 Pt'
_chemical_formula_weight         549.06
_chemical_name_systematic
;
 cis-Diiodo(N-methylpiperazine-N,N')Platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'SHELXL and manual form'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.60(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.446(2)
_cell_length_b                   12.179(3)
_cell_length_c                   12.279(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      13
_cell_volume                     1086.7(5)
_computing_cell_refinement       'Philips-Pavia University software'
_computing_data_collection       'Philips PW1100/20 software'
_computing_data_reduction        'RIFLUP80 (Biagini Cingi et al., 1980)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292(2)
_diffrn_measurement_device       'Philips PW1100/20 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2728
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.538
_exptl_absorpt_correction_T_max  0.15
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type
'Semi-empirical via \y-scan  (North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.356
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.730
_refine_diff_density_min         -3.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_obs          0.0568
_refine_ls_shift/esd_max         -0.048
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1142P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2052
_refine_ls_wR_factor_obs         0.1582
_reflns_number_observed          1561
_reflns_number_total             2620
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1376.cif
_cod_data_source_block           aptm
_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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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_values 1715 2011-07-08 13:25:40Z adriana 

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^)+(0.1142P)^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^)+(0.1142P)^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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007987
_cod_database_fobs_code          2007987