A one-dimensional platinum mixed-valence complex with bridging thiocyanate S atoms: [[Pt^II^(en)~2~](μ-SCN)[Pt^IV^(en)~2~](μ-SCN)](ClO~4~)~4~ (en is ethane-1,2-diamine)
Ozawa, Yoshiki; Kim, Misa; Toriumi, Koshiro; Acta Crystallographica Section C 69 (2013) 146–149; doi:10.1107/S0108270113000541

data_2018801
_publ_section_title
;
 A one-dimensional platinum mixed-valence complex with bridging
 thiocyanate S atoms:
 [[Pt^II^(en)~2~](\m-SCN)[Pt^IV^(en)~2~](\m-SCN)](ClO~4~)~4~ (en is
 ethane-1,2-diamine)
;
_journal_coeditor_code           WQ3023
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              146
_journal_page_last               149
_journal_paper_doi               10.1107/S0108270113000541
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pt (N C S)2 (C4 H8 N2)2] (Cl O4)2, 1.5H2 O'
_chemical_formula_moiety         'C6 H16 N6 Pt S2 2+, 2(Cl O4 -), 1.5(H2 O)'
_chemical_formula_sum            'C6 H19 Cl2 N6 O9.5 Pt S2'
_chemical_formula_weight         657.38
_chemical_name_systematic
;
Bis(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-
\k<i>S</i>)platinum(IV) bis(perchlorate) 1.5-hydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.507(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.515(2)
_cell_length_b                   8.3572(9)
_cell_length_c                   7.4430(7)
_cell_measurement_reflns_used    10279
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      3.165
_cell_volume                     1885.9(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006) and SORTAV (Blessing, 1995)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'fixed-\C IP diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11343
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    8.002
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.925
_refine_ls_abs_structure_details 'Flack (1983), 2424 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.001(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5348
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                5147
_reflns_number_total             5351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3023.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C6 H19 Cl2 N6 O9.50 Pt S2'
_cod_database_code               2018801
_cod_database_fobs_code          2018801