Tris(propane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) tetracyanidoplatinate(II)
Potočňák, Ivan; Vavra, Martin; Steinborn, Dirk; Wagner, Christoph; Acta Crystallographica Section E 64 (2008) m235–m236; doi:10.1107/S1600536807066913

data_2217132
_publ_section_title
;
 Tris(propane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 tetracyanidoplatinate(II)
;
_journal_coeditor_code           HY2111
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m235
_journal_page_last               m236
_journal_paper_doi               10.1107/S1600536807066913
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C3 H10 N2)3] [Pt (C N)4]'
_chemical_formula_moiety         'C9 H30 N6 Ni 2+, C4 Pt1 N4 2-'
_chemical_formula_sum            'C13 H30 N10 Ni Pt'
_chemical_formula_weight         580.27
_chemical_name_systematic
;
Tris(propane-1,2-diamine-\k^2^N,N')nickel(II) tetracyanidoplatinate(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   9.8206(18)
_cell_length_b                   13.694(2)
_cell_length_c                   16.261(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    220
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.42
_cell_volume                     2186.8(7)
_computing_cell_refinement       'IPDS CELL (Stoe & Cie, 1999)'
_computing_data_collection       'IPDS EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'IPDS INTEGRATE (Stoe & Cie, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15408
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    7.268
_exptl_absorpt_correction_T_max  0.4464
_exptl_absorpt_correction_T_min  0.1038
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(IPDS FACE; Stoe & Cie, 1999)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.919
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                1807
_reflns_number_total             2197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2111.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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               2217132
_cod_database_fobs_code          2217132