#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://cod.ibt.lt/cod/cif/1/1100710.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100710
_chemical_name_common             [Pt(en)~2~][Au(CN)~2~]~2~
_chemical_formula_moiety          'C4 H16 N4 Pt, 2(C2 Au N2)'
_chemical_formula_sum     'C8 H16 Au2 N8 Pt'
_chemical_formula_weight          813.31
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pt'  'Pt'  -1.7033   8.3905
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Au'  'Au'  -2.0133   8.8022
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    'P -1'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a                    6.3598(6)
_cell_length_b                    6.9603(7)
_cell_length_c                    9.0333(9)
_cell_angle_alpha                 88.311(2)
_cell_angle_beta                  79.576(2)
_cell_angle_gamma                 74.306(2)
_cell_volume                      378.53(6)
_cell_formula_units_Z             1
_cell_measurement_temperature     90(2)
_cell_measurement_reflns_used     778
_cell_measurement_theta_min       3.04
_cell_measurement_theta_max       30.4
_exptl_crystal_description        needle
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.14
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.568
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              356
_exptl_absorpt_coefficient_mu     28.547
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.04242
_exptl_absorpt_correction_T_max   0.38862
_exptl_absorpt_process_details    'SADABS 2.10 (Sheldrick, 2004)'
_diffrn_ambient_temperature       90(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker SMART 1000'
_diffrn_measurement_method        \w
_diffrn_detector_area_resol_mean  8.3
_diffrn_standards_number          0
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             5170
_diffrn_reflns_av_R_equivalents   0.0320
_diffrn_reflns_av_sigmaI/netI     0.0349
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          2.29
_diffrn_reflns_theta_max          28.27
_reflns_number_total              1864
_reflns_number_gt                 1862
_reflns_threshold_expression      I>2\s(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1864
_refine_ls_number_parameters      91
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0205
_refine_ls_R_factor_gt            0.0205
_refine_ls_wR_factor_ref          0.0501
_refine_ls_wR_factor_gt           0.0501
_refine_ls_goodness_of_fit_ref    1.062
_refine_ls_restrained_S_all       1.062
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pt1 Pt 0.5000 0.5000 0.5000 0.00631(7) Uani 1 2 d S . .
C1 C 0.4562(8) 0.6791(6) 0.2066(5) 0.0130(9) Uani 1 1 d . . .
H1A H 0.4841 0.7855 0.1368 0.016 Uiso 1 1 calc R . .
H1B H 0.3184 0.6488 0.1906 0.016 Uiso 1 1 calc R . .
C2 C 0.6493(8) 0.4943(7) 0.1779(5) 0.0121(9) Uani 1 1 d . . .
H2A H 0.6609 0.4362 0.0771 0.015 Uiso 1 1 calc R . .
H2B H 0.7898 0.5277 0.1824 0.015 Uiso 1 1 calc R . .
N1 N 0.4330(6) 0.7453(5) 0.3653(4) 0.0094(7) Uani 1 1 d . . .
H1C H 0.2909 0.8233 0.3983 0.011 Uiso 1 1 calc R . .
H1D H 0.5299 0.8207 0.3709 0.011 Uiso 1 1 calc R . .
N2 N 0.6073(6) 0.3490(5) 0.2974(4) 0.0107(7) Uani 1 1 d . . .
H2C H 0.7357 0.2497 0.3003 0.013 Uiso 1 1 calc R . .
H2D H 0.5013 0.2913 0.2770 0.013 Uiso 1 1 calc R . .
Au1 Au 0.0000 0.5000 0.5000 0.00945(7) Uani 1 2 d S . .
C3 C 0.0977(8) 0.2226(7) 0.5720(5) 0.0120(9) Uani 1 1 d . . .
N3 N 0.1646(7) 0.0635(6) 0.6129(5) 0.0155(8) Uani 1 1 d . . .
Au2 Au 0.0000 0.0000 0.0000 0.01069(7) Uani 1 2 d S . .
C4 C 0.1658(8) 0.1475(7) 0.0988(5) 0.0148(9) Uani 1 1 d . . .
N4 N 0.2642(8) 0.2282(7) 0.1589(5) 0.0204(9) Uani 1 1 d . . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Pt1 0.00663(12) 0.00628(11) 0.00626(12) 0.00043(8) -0.00157(9) -0.00187(8)
C1 0.017(2) 0.0095(19) 0.011(2) 0.0018(16) -0.0006(18) -0.0015(17)
C2 0.012(2) 0.016(2) 0.008(2) 0.0039(17) -0.0015(17) -0.0037(17)
N1 0.0087(17) 0.0084(16) 0.0112(19) 0.0016(14) -0.0018(15) -0.0025(14)
N2 0.0123(18) 0.0092(16) 0.0098(18) 0.0013(14) -0.0040(15) -0.0004(14)
Au1 0.00812(12) 0.00805(12) 0.01251(13) 0.00159(9) -0.00266(9) -0.00236(9)
C3 0.010(2) 0.016(2) 0.011(2) -0.0012(17) 0.0002(18) -0.0054(17)
N3 0.016(2) 0.0115(18) 0.019(2) 0.0000(15) -0.0028(17) -0.0034(15)
Au2 0.01029(13) 0.01054(12) 0.01106(13) -0.00110(9) -0.00263(9) -0.00191(9)
C4 0.016(2) 0.013(2) 0.014(2) -0.0015(17) -0.0027(19) -0.0009(18)
N4 0.020(2) 0.021(2) 0.020(2) -0.0021(17) -0.0032(18) -0.0071(18)
