Bis(2-aminopyridine)(2,2'-bipyridine)platinum(II) tetracyanoplatinate(II) dihydrate
Sakai, Ken; Mizota, Mina; Akiyama, Norinobu; Acta Crystallographica Section E 60 (2004) m88–m90; doi:10.1107/S1600536803028332

data_2203096
_publ_section_title
;
 Bis(2-aminopyridine)(2,2'-bipyridine)platinum(II)
 tetracyanoplatinate(II) dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m88
_journal_page_last               m90
_journal_paper_doi               10.1107/S1600536803028332
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Pt (C10 H8 N2) (C5 H6 N2 )2] [Pt (C N)4], 2H2 O'
_chemical_formula_moiety         'C20 H20 N6 Pt 2+, C4 N4 Pt 2-, 2(H2 O)'
_chemical_formula_sum            'C24 H24 N10 O2 Pt2'
_chemical_formula_weight         874.71
_chemical_name_systematic
;
Bis(2-aminopyridine)(2,2'-bipyridine)platinum(II) tetracyanoplatinate(II)
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.2660(10)
_cell_angle_beta                 98.9630(10)
_cell_angle_gamma                105.1870(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2972(5)
_cell_length_b                   12.7313(8)
_cell_length_c                   15.7612(10)
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.35
_cell_volume                     1369.45(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'KENX (Sakai, 2002) and ORTEPII (Johnson, 1976)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001) and KENX
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Bruker SMART APEX CCD-detector'
_diffrn_measurement_method       \w
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7239
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  330
_diffrn_standards_number         58
_exptl_absorpt_coefficient_mu    10.245
_exptl_absorpt_correction_T_max  0.60408
_exptl_absorpt_correction_T_min  0.21521
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP in SAINT; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.066
_refine_diff_density_max         4.087
_refine_diff_density_min         -3.130
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_expression not_defined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.5602P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                4030
_reflns_number_total             4918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6331.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               2203096