#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100708.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_1100708 _chemical_name_common ; [Pt(C(NHCH~3~)~2~)~4~][Ag(CN)~2~][Ag~2~(CN)~3~] ; _chemical_formula_moiety 'C12 H32 N8 Pt, C2 Ag2 N4, C2 Ag N2' _chemical_formula_sum 'C16 H32 Ag3 N14 Pt' _chemical_formula_weight 939.26 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 8.3863(5) _cell_length_b 8.4243(5) _cell_length_c 10.8888(7) _cell_angle_alpha 86.480(2) _cell_angle_beta 74.549(2) _cell_angle_gamma 89.270(3) _cell_volume 740.07(8) _cell_formula_units_Z 1 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 1002 _cell_measurement_theta_min 2.4235 _cell_measurement_theta_max 31.0215 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.107 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 445 _exptl_absorpt_coefficient_mu 6.696 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.3205 _exptl_absorpt_correction_T_max 0.6164 _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 2600 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0276 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 25.34 _reflns_number_total 2600 _reflns_number_gt 2361 _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^)+(0.0442P)^2^+1.5374P] 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 2600 _refine_ls_number_parameters 170 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0283 _refine_ls_R_factor_gt 0.0236 _refine_ls_wR_factor_ref 0.0625 _refine_ls_wR_factor_gt 0.0580 _refine_ls_goodness_of_fit_ref 0.904 _refine_ls_restrained_S_all 0.904 _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 Ag1 Ag 0.00373(5) 0.29266(5) 0.39602(4) 0.02455(12) Uani 1 1 d . . . N/C1 N 0.0029(6) 0.0641(6) 0.4775(4) 0.0304(11) Uani 1 1 d . . . N2 N -0.0453(6) 0.6293(5) 0.2585(4) 0.0280(10) Uani 1 1 d . . . C2 C -0.0310(6) 0.5104(6) 0.3122(5) 0.0206(10) Uani 1 1 d . . . Pt1 Pt 0.0000 0.0000 0.0000 0.01126(9) Uani 1 2 d S . . N4 N 0.2553(5) -0.1902(5) -0.1777(4) 0.0189(9) Uani 1 1 d . . . H4A H 0.3319 -0.2006 -0.2498 0.023 Uiso 1 1 calc R . . N5 N 0.2206(5) 0.0574(5) -0.2578(3) 0.0167(8) Uani 1 1 d . . . H5A H 0.1754 0.1520 -0.2461 0.020 Uiso 1 1 calc R . . N6 N 0.2048(5) -0.1046(5) 0.1701(4) 0.0184(9) Uani 1 1 d . . . H6A H 0.1434 -0.1900 0.1755 0.022 Uiso 1 1 calc R . . N7 N 0.2690(5) 0.1483(5) 0.0923(4) 0.0182(9) Uani 1 1 d . . . H7A H 0.3436 0.1443 0.1359 0.022 Uiso 1 1 calc R . . C4 C 0.2244(7) -0.3256(6) -0.0840(5) 0.0216(11) Uani 1 1 d . . . H4D H 0.2698 -0.4222 -0.1260 0.032 Uiso 0.50 1 calc PR A 1 H4C H 0.1049 -0.3388 -0.0470 0.032 Uiso 0.50 1 calc PR A 1 H4B H 0.2776 -0.3068 -0.0163 0.032 Uiso 0.50 1 calc PR A 1 H4X H 0.1520 -0.2927 -0.0032 0.032 Uiso 0.50 1 d PR A 2 H4Y H 0.3295 -0.3640 -0.0704 0.032 Uiso 0.50 1 d PR A 2 H4Z H 0.1707 -0.4111 -0.1156 0.032 Uiso 0.50 1 d PR A 2 C5 C 0.3379(6) 0.0338(6) -0.3808(4) 0.0203(10) Uani 1 1 d . . . H5D H 0.3463 0.1315 -0.4359 0.030 Uiso 1 1 calc R . . H5C H 0.2996 -0.0536 -0.4213 0.030 Uiso 1 1 calc R . . H5B H 0.4468 0.0076 -0.3680 0.030 Uiso 1 1 calc R . . C6 C 0.3290(6) -0.1108(6) 0.2420(5) 0.0237(11) Uani 1 1 d . . . H6D H 0.3287 -0.2169 0.2843 0.036 Uiso 1 1 calc R . . H6C H 0.3032 -0.0312 0.3064 0.036 Uiso 1 1 calc R . . H6B H 0.4384 -0.0885 0.1837 0.036 Uiso 1 1 calc R . . C7 C 0.2537(7) 0.2957(6) 0.0187(5) 0.0229(11) Uani 1 1 d . . . H7D H 0.3597 0.3526 -0.0050 0.034 Uiso 0.50 1 calc PR B 1 H7C H 0.1683 0.3625 0.0704 0.034 Uiso 0.50 1 calc PR B 1 H7B H 0.2227 0.2710 -0.0587 0.034 Uiso 0.50 1 calc PR B 1 H7X H 0.164(15) 0.276(15) -0.024(11) 0.034 Uiso 0.50 1 d P C 2 H7Y H 0.362(15) 0.329(14) -0.052(11) 0.034 Uiso 0.50 1 d P D 2 H7Z H 0.238(15) 0.409(15) 0.074(11) 0.034 Uiso 0.50 1 d P E 2 C8 C 0.1763(6) -0.0531(5) -0.1616(4) 0.0139(9) Uani 1 1 d . . . C9 C 0.1764(6) 0.0191(6) 0.0971(4) 0.0154(10) Uani 1 1 d . . . Ag2 Ag 0.5000 0.5000 0.5000 0.02479(15) Uani 1 2 d S . . N3 N 0.3831(5) 0.3006(5) 0.2991(4) 0.0240(10) Uani 1 1 d . . . C3 C 0.4221(6) 0.3762(6) 0.3694(5) 0.0218(11) 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 Ag1 0.0297(2) 0.0156(2) 0.0289(2) 0.00790(16) -0.01089(18) 0.00047(17) N/C1 0.034(3) 0.024(2) 0.036(3) 0.006(2) -0.015(2) -0.001(2) N2 0.035(3) 0.018(3) 0.033(2) 0.004(2) -0.012(2) 0.000(2) C2 0.021(3) 0.017(3) 0.024(2) 0.001(2) -0.007(2) -0.002(2) Pt1 0.01463(14) 0.00980(14) 0.00988(13) 0.00059(9) -0.00445(9) 0.00016(9) N4 0.023(2) 0.018(2) 0.0127(18) 0.0008(16) -0.0011(16) 0.0052(18) N5 0.017(2) 0.017(2) 0.0128(18) 0.0042(16) 0.0003(16) -0.0003(17) N6 0.023(2) 0.017(2) 0.019(2) 0.0033(16) -0.0125(17) -0.0060(17) N7 0.023(2) 0.016(2) 0.019(2) 0.0007(16) -0.0106(17) -0.0007(17) C4 0.031(3) 0.011(2) 0.023(2) -0.0015(19) -0.008(2) 0.003(2) C5 0.017(2) 0.027(3) 0.015(2) 0.002(2) -0.0029(19) 0.001(2) C6 0.027(3) 0.024(3) 0.023(2) 0.000(2) -0.014(2) 0.003(2) C7 0.026(3) 0.015(3) 0.027(3) 0.002(2) -0.007(2) -0.005(2) C8 0.015(2) 0.014(2) 0.013(2) -0.0021(18) -0.0043(18) 0.0010(19) C9 0.017(2) 0.014(2) 0.014(2) -0.0025(18) -0.0014(18) 0.0030(19) Ag2 0.0345(3) 0.0212(3) 0.0225(3) -0.0067(2) -0.0129(2) -0.0011(2) N3 0.024(2) 0.026(2) 0.024(2) -0.0079(19) -0.0089(19) 0.0008(19) C3 0.021(3) 0.022(3) 0.022(2) -0.004(2) -0.004(2) 0.000(2)