Crystal structure of tetracyanoplatinate(IV) dihydrate, Pt(CN)4 · 2H2O
Claus Mühle; Jürgen Nuss; Martin Jansen; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 9–; doi:

data_8103007
_publ_section_title
;
 Crystal structure of tetracyanoplatinate(IV) dihydrate, Pt(CN)4
 &#x00B7; 2H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              9
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C4 H4 N4 O2 Pt'
_chemical_formula_sum            'C4 H4 N4 O2 Pt'
_chemical_formula_weight         335.20
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.029(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8668(10)
_cell_length_b                   6.5314(6)
_cell_length_c                   11.7064(11)
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.5
_cell_measurement_theta_min      3.5
_cell_volume                     828.81(13)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SMART32 (Bruker AXS)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006) [7]'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)[6]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008) [6]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'SMART APEX, Bruker AXS'
_diffrn_measurement_method       \wscan
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5955
_diffrn_reflns_theta_full        34.57
_diffrn_reflns_theta_max         34.57
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    16.888
_exptl_absorpt_correction_T_max  0.1861
_exptl_absorpt_correction_T_min  0.0298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2007/4, University of G\"ottingen. Germany. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.611
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.00012(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0306P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                1229
_reflns_number_total             1688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409975.cff
_cod_data_source_block           Pt(CN)4_H2O
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8103007