#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://cod.ibt.lt/cod/cif/1/1100711.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_1100711
_chemical_name_common             [Pt(en)~2~][Ag(CN)~2~]~2~
_chemical_formula_moiety          'C4 H16 N4 Pt, 2(C2 Ag N2)'
_chemical_formula_sum      'C8 H16 Ag2 N8 Pt'
_chemical_formula_weight          635.12
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'
 'Ag'  'Ag'  -0.8971   1.1015
 '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'
_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                    6.3899(4)
_cell_length_b                    6.9793(5)
_cell_length_c                    8.9383(6)
_cell_angle_alpha                 89.0260(10)
_cell_angle_beta                  79.6310(10)
_cell_angle_gamma                 73.7160(10)
_cell_volume                      376.15(4)
_cell_formula_units_Z             1
_cell_measurement_temperature     90(2)
_cell_measurement_reflns_used     1022
_cell_measurement_theta_min       3.73
_cell_measurement_theta_max       30.5
_exptl_crystal_description        needle
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.27
_exptl_crystal_size_mid           0.09
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.804
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              292
_exptl_absorpt_coefficient_mu     11.851
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.07528
_exptl_absorpt_correction_T_max   0.49946
_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             5148
_diffrn_reflns_av_R_equivalents   0.0158
_diffrn_reflns_av_sigmaI/netI     0.0168
_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        -11
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          3.04
_diffrn_reflns_theta_max          28.27
_reflns_number_total              1851
_reflns_number_gt                 1850
_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^)+(0.0257P)^2^+0.1966P] 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          1851
_refine_ls_number_parameters      91
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0151
_refine_ls_R_factor_gt            0.0151
_refine_ls_wR_factor_ref          0.0391
_refine_ls_wR_factor_gt           0.0391
_refine_ls_goodness_of_fit_ref    1.056
_refine_ls_restrained_S_all       1.056
_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 0.00713(5) Uani 1 2 d S . .
C1 C 0.4548(5) 0.6887(4) 0.2083(3) 0.0122(5) Uani 1 1 d . . .
H1A H 0.4824 0.7970 0.1415 0.015 Uiso 1 1 calc R . .
H1B H 0.3184 0.6601 0.1895 0.015 Uiso 1 1 calc R . .
C2 C 0.6495(5) 0.5034(4) 0.1755(3) 0.0123(5) Uani 1 1 d . . .
H2A H 0.6628 0.4485 0.0717 0.015 Uiso 1 1 calc R . .
H2B H 0.7888 0.5355 0.1826 0.015 Uiso 1 1 calc R . .
N1 N 0.4289(4) 0.7500(3) 0.3717(3) 0.0103(4) Uani 1 1 d . . .
H1C H 0.2860 0.8267 0.4064 0.012 Uiso 1 1 calc R . .
H1D H 0.5233 0.8256 0.3810 0.012 Uiso 1 1 calc R . .
N2 N 0.6081(4) 0.3557(3) 0.2907(3) 0.0105(4) Uani 1 1 d . . .
H2C H 0.7365 0.2548 0.2913 0.013 Uiso 1 1 calc R . .
H2D H 0.5026 0.3003 0.2675 0.013 Uiso 1 1 calc R . .
Ag1 Ag 0.0000 0.5000 0.5000 0.01431(7) Uani 1 2 d S . .
C3 C 0.0949(5) 0.2180(4) 0.5864(3) 0.0145(5) Uani 1 1 d . . .
N3 N 0.1621(4) 0.0638(4) 0.6337(3) 0.0162(5) Uani 1 1 d . . .
Ag2 Ag 0.0000 0.0000 0.0000 0.01406(7) Uani 1 2 d S . .
C4 C 0.1621(5) 0.1635(4) 0.1035(3) 0.0143(5) Uani 1 1 d . . .
N4 N 0.2524(5) 0.2493(4) 0.1655(3) 0.0197(5) 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 0.00725(7) 0.00657(7) 0.00791(8) 0.00043(4) -0.00224(5) -0.00199(5)
C1 0.0133(13) 0.0131(12) 0.0090(12) 0.0008(9) -0.0028(10) -0.0010(10)
C2 0.0130(13) 0.0106(12) 0.0111(12) 0.0010(9) -0.0008(10) -0.0004(10)
N1 0.0115(11) 0.0091(10) 0.0103(11) 0.0009(8) -0.0030(9) -0.0025(8)
N2 0.0116(11) 0.0076(10) 0.0115(11) 0.0000(8) -0.0021(9) -0.0013(8)
Ag1 0.01235(15) 0.01122(14) 0.02146(16) 0.00635(11) -0.00698(12) -0.00458(11)
C3 0.0105(13) 0.0140(13) 0.0186(14) 0.0005(10) -0.0013(10) -0.0039(10)
N3 0.0142(12) 0.0140(11) 0.0202(12) 0.0020(9) -0.0029(10) -0.0037(9)
Ag2 0.01254(15) 0.01230(14) 0.01794(15) -0.00244(11) -0.00472(11) -0.00308(11)
C4 0.0127(13) 0.0126(12) 0.0168(13) 0.0020(10) -0.0024(10) -0.0024(10)
N4 0.0193(13) 0.0221(13) 0.0206(13) 0.0009(10) -0.0058(10) -0.0092(10)
