#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100783.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_1100783 _chemical_formula_sum 'C28 H38 Ag Cl2 N3 O2 ' _chemical_formula_moiety 'C28 H38 Ag Cl2 N3 O2 ' _chemical_formula_weight 627.40 _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,1/2+Y,-Z' _cell_length_a 12.432(2) _cell_length_b 16.167(2) _cell_length_c 15.208(3) _cell_angle_alpha 90 _cell_angle_beta 105.025(4) _cell_angle_gamma 90 _cell_volume 2952.0(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 11477 _cell_measurement_theta_min 4.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 153.1 _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.412 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296.00 _exptl_absorpt_coefficient_mu 0.890 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.839 _exptl_absorpt_correction_T_max 0.915 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 29107 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9839 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9839 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _reflns_number_total 29066 _reflns_number_gt 22778 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.0500 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 22778 _refine_ls_number_parameters 726 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0005Fo^2^ + 2.0000\s(Fo^2^)]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 3.27 _refine_diff_density_min -5.42 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881.' _refine_ls_abs_structure_Flack 0.43(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'Ag' 'Ag' -0.897 1.101 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cl' 'Cl' 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'N' 'N' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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 Ag(1) Ag 0.61403(3) 0.29864(5) 0.96522(3) 0.02224(12) Uani 1.00 1 d . . . Ag(2) Ag 0.62376(3) 0.21630(5) 0.46799(3) 0.02101(12) Uani 1.00 1 d . . . Cl(1) Cl 0.9676(2) 0.39891(11) 0.7275(1) 0.0679(6) Uani 1.00 1 d . . . Cl(2) Cl 1.0221(2) 0.57345(11) 0.7540(2) 0.0780(7) Uani 1.00 1 d . . . Cl(3) Cl 1.0118(5) 0.0137(2) 0.7376(2) 0.1416(12) Uani 1.00 1 d . . . Cl(4) Cl 0.8956(2) 0.15403(13) 0.7856(2) 0.0969(8) Uani 1.00 1 d . . . O(1) O 0.5882(3) 0.2036(2) 0.6046(3) 0.0256(11) Uani 1.00 1 d . . . O(2) O 0.7109(3) 0.3015(3) 0.6214(3) 0.0302(10) Uani 1.00 1 d . . . O(3) O 0.5683(3) 0.3097(3) 1.0979(3) 0.0276(11) Uani 1.00 1 d . . . O(4) O 0.6782(3) 0.2034(3) 1.1103(3) 0.0326(11) Uani 1.00 1 d . . . N(1) N 0.5509(3) 0.2073(3) 0.8522(3) 0.0145(12) Uani 1.00 1 d . . . N(2) N 0.7090(3) 0.3569(3) 0.8746(4) 0.0163(13) Uani 1.00 1 d . . . N(3) N 0.6477(3) 0.2570(3) 0.6559(3) 0.0159(11) Uani 1.00 1 d . . . N(4) N 0.5459(3) 0.3044(3) 0.3513(3) 0.0166(12) Uani 1.00 1 d . . . N(5) N 0.7016(3) 0.1560(2) 0.3677(3) 0.0143(13) Uani 1.00 1 d . . . N(6) N 0.6245(4) 0.2517(3) 1.1471(3) 0.0201(12) Uani 1.00 1 d . . . C(1) C 0.6413(4) 0.2669(3) 0.7440(4) 0.014(1) Uani 1.00 1 d . . . C(2) C 0.5720(4) 0.2058(3) 0.7758(4) 0.016(1) Uani 1.00 1 d . . . C(3) C 0.7078(4) 0.3311(3) 0.7927(4) 0.014(1) Uani 1.00 1 d . . . C(4) C 0.4900(4) 0.1374(3) 0.8727(4) 0.014(2) Uani 1.00 1 d . . . C(5) C 0.5453(4) 0.0633(3) 0.8989(4) 0.019(2) Uani 1.00 1 d . . . C(6) C 0.4814(5) -0.0024(4) 0.9224(5) 0.026(2) Uani 1.00 1 d . . . C(7) C 0.3753(5) 0.0073(3) 0.9218(5) 0.030(2) Uani 1.00 1 d . . . C(8) C 0.3210(5) 0.0813(4) 0.8982(5) 0.033(2) Uani 1.00 1 d . . . C(9) C 0.3782(5) 0.1506(3) 0.8758(5) 0.025(2) Uani 1.00 1 d . . . C(10) C 0.6676(5) 0.0486(3) 0.9047(5) 0.025(2) Uani 1.00 1 d . . . C(11) C 0.6857(5) -0.0202(4) 0.8408(4) 0.039(2) Uani 1.00 1 d . . . C(12) C 0.7378(5) 0.0316(4) 1.0019(5) 0.037(2) Uani 1.00 1 d . . . C(13) C 0.3215(4) 0.2313(4) 0.8522(4) 0.029(2) Uani 1.00 1 d . . . C(14) C 0.2248(5) 0.2263(4) 0.7671(5) 0.062(2) Uani 1.00 1 d . . . C(15) C 0.2850(7) 0.2661(4) 0.9343(6) 0.061(3) Uani 1.00 1 d . . . C(16) C 0.7853(4) 0.4220(3) 0.9132(4) 0.016(2) Uani 1.00 1 d . . . C(17) C 0.7599(5) 0.5049(3) 0.8858(5) 0.021(2) Uani 1.00 1 d . . . C(18) C 0.8329(5) 0.5664(3) 0.9256(4) 0.023(2) Uani 1.00 1 d . . . C(19) C 0.9276(5) 0.5477(3) 0.9916(5) 0.029(2) Uani 1.00 1 d . . . C(20) C 0.9482(4) 0.4678(3) 1.0226(4) 0.026(2) Uani 1.00 1 d . . . C(21) C 0.8791(4) 0.4044(3) 0.9846(3) 0.0134(12) Uani 1.00 1 d . . . C(22) C 0.6537(5) 0.5270(3) 0.8121(4) 0.025(2) Uani 1.00 1 d . . . C(23) C 0.6748(5) 0.5388(4) 0.7192(4) 0.043(2) Uani 1.00 1 d . . . C(24) C 0.5972(5) 0.6040(4) 0.8389(5) 0.035(2) Uani 1.00 1 d . . . C(25) C 0.9070(4) 0.3157(3) 1.0196(4) 0.035(2) Uani 1.00 1 d . . . C(26) C 1.0144(5) 0.2895(4) 0.9983(6) 0.083(3) Uani 1.00 1 d . . . C(27) C 0.9132(5) 0.3117(3) 1.1193(4) 0.059(2) Uani 1.00 1 d . . . C(28) C 0.6243(4) 0.2442(3) 0.2372(4) 0.014(1) Uani 1.00 1 d . . . C(29) C 0.5618(4) 0.3025(4) 0.2706(3) 0.0157(13) Uani 1.00 1 d . . . C(30) C 0.6940(4) 0.1794(3) 0.2857(4) 0.018(2) Uani 1.00 1 d . . . C(31) C 0.4858(4) 0.3732(3) 0.3771(4) 0.017(2) Uani 1.00 1 d . . . C(32) C 0.3765(4) 0.3624(3) 0.3782(4) 0.015(2) Uani 1.00 1 d . . . C(33) C 0.3216(5) 0.4277(3) 0.4052(4) 0.020(2) Uani 1.00 1 d . . . C(34) C 0.3719(5) 0.5037(3) 0.4275(5) 0.029(2) Uani 1.00 1 d . . . C(35) C 0.4844(5) 0.5132(3) 0.4258(5) 0.026(2) Uani 1.00 1 d . . . C(36) C 0.5410(4) 0.4505(3) 0.3993(4) 0.017(2) Uani 1.00 1 d . . . C(37) C 0.3190(4) 0.2774(3) 0.3564(4) 0.021(2) Uani 1.00 1 d . . . C(38) C 0.2960(6) 0.2393(4) 0.4413(5) 0.043(2) Uani 1.00 1 d . . . C(39) C 0.2135(5) 0.2865(4) 0.2814(5) 0.049(2) Uani 1.00 1 d . . . C(40) C 0.6640(5) 0.4613(4) 0.4020(5) 0.026(2) Uani 1.00 1 d . . . C(41) C 0.7309(6) 0.4785(5) 0.4989(5) 0.059(3) Uani 1.00 1 d . . . C(42) C 0.6784(5) 0.5320(5) 0.3413(6) 0.069(3) Uani 1.00 1 d . . . C(43) C 0.7846(4) 0.0919(3) 0.4036(4) 0.017(2) Uani 1.00 1 d . . . C(44) C 0.8871(4) 0.1191(3) 0.4588(4) 0.0197(13) Uani 1.00 1 d . . . C(45) C 0.9643(4) 0.0578(3) 0.4986(4) 0.027(2) Uani 1.00 1 d . . . C(46) C 0.9406(5) -0.0257(4) 0.4809(5) 0.036(2) Uani 1.00 1 d . . . C(47) C 0.8415(5) -0.0487(4) 0.4232(5) 0.026(2) Uani 1.00 1 d . . . C(48) C 0.7576(4) 0.0094(3) 0.3819(4) 0.017(2) Uani 1.00 1 d . . . C(49) C 0.9131(4) 0.2106(3) 0.4737(3) 0.0253(12) Uani 1.00 1 d . . . C(50) C 0.9581(5) 0.2435(3) 0.3960(4) 0.049(2) Uani 1.00 1 d . . . C(51) C 0.9935(5) 0.2311(3) 0.5629(4) 0.059(2) Uani 1.00 1 d . . . C(52) C 0.6502(5) -0.0194(4) 0.3192(4) 0.024(2) Uani 1.00 1 d . . . C(53) C 0.6624(6) -0.0299(3) 0.2215(5) 0.043(2) Uani 1.00 1 d . . . C(54) C 0.5988(5) -0.0963(4) 0.3494(5) 0.043(2) Uani 1.00 1 d . . . C(55) C 1.0248(5) 0.4773(3) 0.8020(4) 0.056(2) Uani 1.00 1 d . . . C(56) C 0.8917(7) 0.0664(6) 0.7124(5) 0.121(3) Uani 1.00 1 d . . . H(1) H 0.5413 0.1618 0.7357 0.017 Uiso 1.00 1 c R . . H(2) H 0.7546 0.3598 0.7626 0.015 Uiso 1.00 1 c R . . H(3) H 0.5173 -0.0542 0.9385 0.033 Uiso 1.00 1 c R . . H(4) H 0.3351 -0.0385 0.9361 0.036 Uiso 1.00 1 c R . . H(5) H 0.2456 0.0883 0.8997 0.040 Uiso 1.00 1 c R . . H(6) H 0.6979 0.0970 0.8849 0.030 Uiso 1.00 1 c R . . H(7) H 0.6937 -0.0699 0.8753 0.048 Uiso 1.00 1 c R . . H(8) H 0.7498 -0.0122 0.8187 0.048 Uiso 1.00 1 c R . . H(9) H 0.6215 -0.0240 0.7909 0.048 Uiso 1.00 1 c R . . H(10) H 0.7643 0.0814 1.0333 0.043 Uiso 1.00 1 c R . . H(11) H 0.7990 -0.0034 1.0014 0.043 Uiso 1.00 1 c R . . H(12) H 0.6896 0.0042 1.0319 0.043 Uiso 1.00 1 c R . . H(13) H 0.3744 0.2690 0.8399 0.034 Uiso 1.00 1 c R . . H(14) H 0.2514 0.2397 0.7156 0.066 Uiso 1.00 1 c R . . H(15) H 0.1686 0.2646 0.7719 0.066 Uiso 1.00 1 c R . . H(16) H 0.1947 0.1720 0.7603 0.066 Uiso 1.00 1 c R . . H(17) H 0.2117 0.2474 0.9312 0.079 Uiso 1.00 1 c R . . H(18) H 0.2855 0.3248 0.9313 0.078 Uiso 1.00 1 c R . . H(19) H 0.3340 0.2485 0.9900 0.079 Uiso 1.00 1 c R . . H(20) H 0.8213 0.6209 0.9016 0.026 Uiso 1.00 1 c R . . H(21) H 0.9762 0.5906 1.0206 0.034 Uiso 1.00 1 c R . . H(22) H 1.0125 0.4554 1.0702 0.030 Uiso 1.00 1 c R . . H(23) H 0.6055 0.4806 0.8066 0.029 Uiso 1.00 1 c R . . H(24) H 0.6915 0.5954 0.7122 0.048 Uiso 1.00 1 c R . . H(25) H 0.6112 0.5233 0.6724 0.048 Uiso 1.00 1 c R . . H(26) H 0.7365 0.5057 0.7153 0.049 Uiso 1.00 1 c R . . H(27) H 0.5469 0.5832 0.8711 0.041 Uiso 1.00 1 c R . . H(28) H 0.5574 0.6361 0.7886 0.042 Uiso 1.00 1 c R . . H(29) H 0.6518 0.6375 0.8783 0.041 Uiso 1.00 1 c R . . H(30) H 0.8501 0.2796 0.9871 0.036 Uiso 1.00 1 c R . . H(31) H 1.0007 0.2642 0.9400 0.097 Uiso 1.00 1 c R . . H(32) H 1.0519 0.2514 1.0435 0.098 Uiso 1.00 1 c R . . H(33) H 1.0593 0.3372 0.9998 0.097 Uiso 1.00 1 c R . . H(34) H 0.9878 0.3216 1.1532 0.065 Uiso 1.00 1 c R . . H(35) H 0.8911 0.2579 1.1325 0.065 Uiso 1.00 1 c R . . H(36) H 0.8655 0.3516 1.1354 0.065 Uiso 1.00 1 c R . . H(37) H 0.5295 0.3458 0.2300 0.019 Uiso 1.00 1 c R . . H(38) H 0.7403 0.1523 0.2539 0.023 Uiso 1.00 1 c R . . H(39) H 0.2458 0.4211 0.4057 0.026 Uiso 1.00 1 c R . . H(40) H 0.3323 0.5486 0.4446 0.038 Uiso 1.00 1 c R . . H(41) H 0.5208 0.5642 0.4452 0.030 Uiso 1.00 1 c R . . H(42) H 0.3676 0.2422 0.3346 0.027 Uiso 1.00 1 c R . . H(43) H 0.3593 0.2080 0.4717 0.052 Uiso 1.00 1 c R . . H(44) H 0.2321 0.2046 0.4273 0.052 Uiso 1.00 1 c R . . H(45) H 0.2849 0.2832 0.4797 0.052 Uiso 1.00 1 c R . . H(46) H 0.1545 0.2946 0.3096 0.056 Uiso 1.00 1 c R . . H(47) H 0.2000 0.2377 0.2454 0.056 Uiso 1.00 1 c R . . H(48) H 0.2177 0.3326 0.2437 0.056 Uiso 1.00 1 c R . . H(49) H 0.6882 0.4106 0.3819 0.032 Uiso 1.00 1 c R . . H(50) H 0.7359 0.5364 0.5097 0.069 Uiso 1.00 1 c R . . H(51) H 0.8033 0.4566 0.5047 0.069 Uiso 1.00 1 c R . . H(52) H 0.6984 0.4528 0.5419 0.069 Uiso 1.00 1 c R . . H(53) H 0.6742 0.5088 0.2831 0.083 Uiso 1.00 1 c R . . H(54) H 0.7497 0.5562 0.3649 0.082 Uiso 1.00 1 c R . . H(55) H 0.6226 0.5732 0.3359 0.083 Uiso 1.00 1 c R . . H(56) H 1.0339 0.0733 0.5380 0.031 Uiso 1.00 1 c R . . H(57) H 0.9943 -0.0672 0.5048 0.041 Uiso 1.00 1 c R . . H(58) H 0.8231 -0.1058 0.4164 0.032 Uiso 1.00 1 c R . . H(59) H 0.8459 0.2390 0.4726 0.030 Uiso 1.00 1 c R . . H(60) H 1.0369 0.2378 0.4118 0.061 Uiso 1.00 1 c R . . H(61) H 0.9389 0.3002 0.3858 0.061 Uiso 1.00 1 c R . . H(62) H 0.9268 0.2129 0.3421 0.061 Uiso 1.00 1 c R . . H(63) H 0.9557 0.2398 0.6091 0.067 Uiso 1.00 1 c R . . H(64) H 1.0340 0.2795 0.5563 0.067 Uiso 1.00 1 c R . . H(65) H 1.0435 0.1859 0.5795 0.067 Uiso 1.00 1 c R . . H(66) H 0.5958 0.0221 0.3178 0.028 Uiso 1.00 1 c R . . H(67) H 0.6453 0.0203 0.1884 0.052 Uiso 1.00 1 c R . . H(68) H 0.6128 -0.0721 0.1920 0.052 Uiso 1.00 1 c R . . H(69) H 0.7368 -0.0457 0.2241 0.052 Uiso 1.00 1 c R . . H(70) H 0.6261 -0.1391 0.3182 0.048 Uiso 1.00 1 c R . . H(71) H 0.5198 -0.0950 0.3298 0.048 Uiso 1.00 1 c R . . H(72) H 0.6215 -0.1064 0.4131 0.048 Uiso 1.00 1 c R . . H(73) H 0.9822 0.4804 0.8456 0.068 Uiso 1.00 1 c R . . H(74) H 1.0996 0.4632 0.8318 0.068 Uiso 1.00 1 c R . . H(75) H 0.8726 0.0839 0.6506 0.143 Uiso 1.00 1 c R . . H(76) H 0.8358 0.0303 0.7222 0.143 Uiso 1.00 1 c R . .