A head-to-tail isomer of bis[μ-2-(<i>N</i>'-methyl-4,4'-bipyridinium-1-yl)acetamidato]bis[<i>cis</i>-diammineplatinum(II)] hexaperchlorate dihydrate
Sakai, Ken; Ikuta, Yoshie; Tsubomura, Taro; Kato, Kaoru; Yokoyama, Yoshimi; Kajiwara, Takashi; Ito, Tasuku; Acta Crystallographica Section E 59 (2003) m780–m783; doi:10.1107/S1600536803017756

data_2202354
_publ_section_title
;A head-to-tail isomer of
 bis[\m-2-(<i>N</i>'-methyl-4,4'-bipyridinium-1-yl)acetamidato]bis[<i>cis</i>-diammineplatinum(II)]
 hexaperchlorate dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m780
_journal_page_last               m783
_journal_paper_doi               10.1107/S1600536803017756
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Pt2 (C13 H14 N3 O1)2 (N1 H3)4] (Cl O4)6, 2H2 O'
_chemical_formula_moiety         'C26 H40 N10 O2 Pt2 6+, 6Cl O4 -, 2H2 O'
_chemical_formula_sum            'C26 H44 Cl6 N10 O28 Pt2'
_chemical_formula_weight         1547.59
_chemical_name_systematic
;
bis[\m-2-(N'-methyl-4,4'-bipyridinium-1-yl)acetamidato]bis[cis-
diammineplatinum(II)] hexaperchlorate 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                80.396(4)
_cell_angle_beta                 83.548(3)
_cell_angle_gamma                63.566(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7641(8)
_cell_length_b                   10.4448(8)
_cell_length_c                   27.245(2)
_cell_measurement_reflns_used    801
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.6385
_cell_measurement_theta_min      2.407
_cell_volume                     2450.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2002)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001),
KENX and ORTEPII (Johnson, 1976)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1638
_diffrn_reflns_av_sigmaI/netI    0.3937
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14233
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        'variation 0.185'
_diffrn_standards_interval_time  600
_diffrn_standards_number         22
_exptl_absorpt_coefficient_mu    6.128
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.885
_refine_ls_extinction_expression not_defined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.702
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      0.700
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2548
_reflns_number_total             7033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6324.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 
;
_cod_database_code               2202354
_cod_database_fobs_code          2202354