Bis[μ-3-(<i>N</i>'-methyl-4,4'-bipyridinium-1-yl)propionamidato]bis[<i>cis</i>-diammineplatinum(II)] hexaperchlorate dihydrate: a head-to-tail isomer
Sakai, Ken; Yokoyama, Yoshimi; Hama,Hideki; Kato, Kaoru; Ikuta, Yoshie; Tsubomura, Taro; Tanase, Tomoaki; Acta Crystallographica Section E 60 (2004) m664–m667; doi:10.1107/S1600536804009523

data_2203603
_publ_section_title
;Bis[\m-3-(<i>N</i>'-methyl-4,4'-bipyridinium-1-yl)propionamidato]bis[<i>cis</i>-diammineplatinum(II)]
 hexaperchlorate dihydrate: a head-to-tail isomer
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m664
_journal_page_last               m667
_journal_paper_doi               10.1107/S1600536804009523
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Pt2 (C14 H16 N3 O)2 (N H3)4] (Cl O4)6, 2H2 O'
_chemical_formula_moiety         'C28 H44 N10 O2 Pt2 6+, 6Cl O4 -, 2H2 O'
_chemical_formula_sum            'C28 H48 Cl6 N10 O28 Pt2'
_chemical_formula_weight         1575.64
_chemical_name_systematic
;
Bis[\m-3-(N'-methyl-4,4'-bipyridinium-1-yl)propionamidato]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                78.116(2)
_cell_angle_beta                 79.305(2)
_cell_angle_gamma                74.210(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0927(5)
_cell_length_b                   11.0827(5)
_cell_length_c                   24.4798(10)
_cell_measurement_reflns_used    2521
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.94
_cell_volume                     2553.9(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1216
_diffrn_reflns_av_sigmaI/netI    0.3690
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24579
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        'variation: 0.005%'
_diffrn_standards_interval_time  330
_diffrn_standards_number         68
_exptl_absorpt_coefficient_mu    5.883
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.815
_refine_ls_extinction_expression not_defined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.791
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11715
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.2556
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0288P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                3519
_reflns_number_total             11715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6032.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               2203603
_cod_database_fobs_code          2203603