A nearly planar arrangement of ions in 4,4'-bipiperidinium tetracyanidoplatinate(II) monohydrate
Maynard, Branson A.; Sykora, Richard E.; Acta Crystallographica Section E 64 (2008) m138–m139; doi:10.1107/S1600536807064835

data_2217246
_publ_section_title
;
 A nearly planar arrangement of ions in 4,4'-bipiperidinium
 tetracyanidoplatinate(II) monohydrate
;
_journal_coeditor_code           PK2073
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m138
_journal_page_last               m139
_journal_paper_doi               10.1107/S1600536807064835
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C10 H22 N2) [Pt (C N)4], H2 O'
_chemical_formula_moiety         'C10 H22 N2 2+, C4 N4 Pt 2-, H2 O'
_chemical_formula_sum            'C14 H24 N6 O Pt'
_chemical_formula_weight         487.48
_chemical_name_systematic
;
4,4'-bipiperidinium tetracyanidoplatinate monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5246(13)
_cell_length_b                   11.966(3)
_cell_length_c                   15.411(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      11.69
_cell_measurement_theta_min      8.16
_cell_volume                     1756.4(6)
_computing_cell_refinement
;
<i>CAD-4-PC Software</i> (Enraf--Nonius, 1993)
;
_computing_data_collection
;
<i>CAD-4-PC Software</i> (Enraf--Nonius, 1993)
;
_computing_data_reduction        '<i>XCAD4</i> (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Bruker, 1998)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2007)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3591
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.999
_exptl_absorpt_correction_T_max  0.1041
_exptl_absorpt_correction_T_min  0.0143
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(XPREP; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.626
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.686
_refine_ls_abs_structure_details '(Flack, 1983), 1371 Friedel pairs'
_refine_ls_abs_structure_Flack   0.39(10)
_refine_ls_extinction_coef       0.0087(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0571P)^2^+1.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                3030
_reflns_number_total             3233
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2073.cif
_cod_data_source_block           I
_cod_database_code               2217246
_cod_database_fobs_code          2217246