π-Stacking of [Pt(2,2'-bipyridine)(ethylenediamine)]^2+^ as its Hexafluorophosphate Salt
Kato, Masako; Kosuge, Chizuko; Yano, Shigenobu; Kimura, Masaru; Acta Crystallographica Section C 53 (1997) 838–840; doi:10.1107/S0108270197002618

data_2006290
_publ_section_title
;
 \p-Stacking of [Pt(2,2'-bipyridine)(ethylenediamine)]^2+^ as its
 Hexafluorophosphate Salt
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              838
_journal_page_last               840
_journal_paper_doi               10.1107/S0108270197002618
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pt (C2 H8 N2)(C10 H8 N2)] (P1 F6)2'
_chemical_formula_moiety         'C12 H16 N4 Pt 2+, (F6 P -)2'
_chemical_formula_sum            'C12 H16 F12 N4 P2 Pt'
_chemical_formula_weight         701.30
_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'
_atom_type_scat_source
;
International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8,
6.1.1.1 and 6.1.1.2)
;
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 92.58(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.848(4)
_cell_length_b                   14.692(3)
_cell_length_c                   7.333(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      10.1
_cell_volume                     2028.6(8)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1995)'
_computing_data_reduction
'TEXSAN (Molecular Strucutre Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL90 (Gilmore, 1990)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.107
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3280
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.162
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_meas      2.28
_exptl_crystal_density_method    'flotation in dibromomethane/benzene'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.97
_refine_diff_density_min         '-1.15 e \%A^-3^ (close to Pt1)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    'H atoms fixed with U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1824
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0406
_refine_ls_shift/esd_max         0.083
_refine_ls_shift/esd_mean        0.0200
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00087|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0511
_reflns_number_observed          1824
_reflns_number_total             3065
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            cf1148.cif
_cod_data_source_block           kato
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.00087|F~o~|^2^]' 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~o~) + 0.00087|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2028.7(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H16 F12 N4 P2 Pt '
_cod_database_code               2006290