#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100965.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_1100965 _chemical_formula_sum 'C50 H40 Cu2 N2 P2 S4 W' _[local]_cod_chemical_formula_sum_orig 'C50 H40 Cu2 N2 P2 S4 W ' _chemical_formula_moiety 'C50 H40 Cu2 N2 P2 S4 W ' _chemical_formula_weight 1170.01 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,-Y,-Z' _cell_length_a 12.7724(4) _cell_length_b 14.3104(7) _cell_length_c 15.4164(6) _cell_angle_alpha 70.926(13) _cell_angle_beta 65.352(11) _cell_angle_gamma 88.35(2) _cell_volume 2401.4(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4286 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.1 _exptl_crystal_description 'plate' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.618 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1160.00 _exptl_absorpt_coefficient_mu 3.546 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.547 _exptl_absorpt_correction_T_max 0.753 _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 14.63 _diffrn_reflns_number 24406 _diffrn_reflns_av_R_equivalents 0.064 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9843 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9843 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 18 _reflns_number_total 10846 _reflns_number_gt 6055 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.0700 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 6055 _refine_ls_number_parameters 590 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0020Fo^2^ + 1.0000\s(Fo^2^)]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.76 _refine_diff_density_min -1.32 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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) ; 'Cu' 'Cu' 0.320 1.265 ; 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) ; 'P' 'P' 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'S' 'S' 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'W' 'W' -0.849 6.872 ; 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 W(1) W 0.71876(4) 0.72798(3) 0.55149(3) 0.02777(12) Uani 1.00 1 d . . . Cu(1) Cu 0.67856(12) 0.73712(11) 0.39346(10) 0.0413(4) Uani 1.00 1 d . . . Cu(2) Cu 0.77724(12) 0.71538(10) 0.70021(10) 0.0376(4) Uani 1.00 1 d . . . S(1) S 0.5909(2) 0.8140(2) 0.5064(2) 0.0364(8) Uani 1.00 1 d . . . S(2) S 0.8017(3) 0.6485(2) 0.4446(2) 0.0437(9) Uani 1.00 1 d . . . S(3) S 0.8560(2) 0.8264(2) 0.5432(2) 0.0396(8) Uani 1.00 1 d . . . S(4) S 0.6328(2) 0.6217(2) 0.7107(2) 0.0353(8) Uani 1.00 1 d . . . P(1) P 0.2381(2) 0.6969(2) 0.2530(2) 0.0285(7) Uani 1.00 1 d . . . P(2) P 0.7575(2) 0.1871(2) 0.1932(2) 0.0287(7) Uani 1.00 1 d . . . N(1) N 0.6497(9) 0.7476(10) 0.2059(9) 0.066(4) Uani 1.00 1 d . . . N(2) N 0.8458(9) 0.7084(8) 0.8677(7) 0.050(3) Uani 1.00 1 d . . . C(1) C 0.6618(11) 0.7448(10) 0.2750(10) 0.055(4) Uani 1.00 1 d . . . C(2) C 0.8189(9) 0.7093(8) 0.8067(8) 0.033(3) Uani 1.00 1 d . . . C(3) C 0.2041(9) 0.8219(7) 0.2225(8) 0.032(3) Uani 1.00 1 d . . . C(4) C 0.2828(10) 0.8980(8) 0.1333(9) 0.043(4) Uani 1.00 1 d . . . C(5) C 0.2576(11) 0.9973(9) 0.1183(10) 0.048(4) Uani 1.00 1 d . . . C(6) C 0.1595(13) 1.0194(9) 0.1858(12) 0.058(5) Uani 1.00 1 d . . . C(7) C 0.0822(12) 0.9456(9) 0.2712(10) 0.053(4) Uani 1.00 1 d . . . C(8) C 0.1021(11) 0.8462(8) 0.2899(9) 0.043(4) Uani 1.00 1 d . . . C(9) C 0.2883(9) 0.6731(7) 0.3501(7) 0.026(3) Uani 1.00 1 d . . . C(10) C 0.3496(10) 0.5933(9) 0.3656(9) 0.043(4) Uani 1.00 1 d . . . C(11) C 0.3945(10) 0.5749(8) 0.4361(9) 0.038(3) Uani 1.00 1 d . . . C(12) C 0.3785(10) 0.6354(8) 0.4925(8) 0.041(4) Uani 1.00 1 d . . . C(13) C 0.3195(11) 0.7166(8) 0.4756(8) 0.043(4) Uani 1.00 1 d . . . C(14) C 0.2731(10) 0.7350(8) 0.4050(8) 0.040(4) Uani 1.00 1 d . . . C(15) C 0.1120(8) 0.6123(7) 0.2903(7) 0.027(3) Uani 1.00 1 d . . . C(16) C 0.0916(9) 0.5188(8) 0.3638(8) 0.036(3) Uani 1.00 1 d . . . C(17) C 0.0052(10) 0.4509(8) 0.3784(9) 0.047(4) Uani 1.00 1 d . . . C(18) C -0.0575(10) 0.4728(10) 0.3220(10) 0.052(4) Uani 1.00 1 d . . . C(19) C -0.0348(10) 0.5684(9) 0.2485(9) 0.048(4) Uani 1.00 1 d . . . C(20) C 0.0489(8) 0.6369(8) 0.2346(8) 0.033(3) Uani 1.00 1 d . . . C(21) C 0.3545(9) 0.6782(7) 0.1455(8) 0.030(3) Uani 1.00 1 d . . . C(22) C 0.3311(9) 0.6224(7) 0.0937(8) 0.033(3) Uani 1.00 1 d . . . C(23) C 0.4209(9) 0.6083(9) 0.0110(8) 0.040(3) Uani 1.00 1 d . . . C(24) C 0.5323(10) 0.6448(9) -0.0158(8) 0.045(4) Uani 1.00 1 d . . . C(25) C 0.5558(10) 0.6973(8) 0.0358(8) 0.038(3) Uani 1.00 1 d . . . C(26) C 0.4682(9) 0.7154(8) 0.1156(8) 0.038(3) Uani 1.00 1 d . . . C(27) C 0.6243(9) 0.1207(7) 0.2173(8) 0.032(3) Uani 1.00 1 d . . . C(28) C 0.6168(9) 0.0183(8) 0.2436(8) 0.037(3) Uani 1.00 1 d . . . C(29) C 0.5155(11) -0.0338(9) 0.2595(9) 0.049(4) Uani 1.00 1 d . . . C(30) C 0.4260(10) 0.0158(9) 0.2486(8) 0.046(4) Uani 1.00 1 d . . . C(31) C 0.4354(10) 0.1171(9) 0.2225(9) 0.043(4) Uani 1.00 1 d . . . C(32) C 0.5329(9) 0.1722(9) 0.2064(8) 0.038(3) Uani 1.00 1 d . . . C(33) C 0.6800(10) 0.3575(8) 0.2336(9) 0.044(4) Uani 1.00 1 d . . . C(34) C 0.7526(9) 0.3188(8) 0.1603(8) 0.035(3) Uani 1.00 1 d . . . C(35) C 0.8172(10) 0.3854(8) 0.0647(9) 0.044(4) Uani 1.00 1 d . . . C(36) C 0.8161(12) 0.4874(9) 0.0405(11) 0.057(4) Uani 1.00 1 d . . . C(37) C 0.7459(13) 0.5219(10) 0.1182(12) 0.064(5) Uani 1.00 1 d . . . C(38) C 0.6772(13) 0.4582(9) 0.2145(12) 0.061(5) Uani 1.00 1 d . . . C(39) C 0.7805(9) 0.1455(8) 0.3057(8) 0.031(3) Uani 1.00 1 d . . . C(40) C 0.8785(10) 0.1870(11) 0.3062(9) 0.057(4) Uani 1.00 1 d . . . C(41) C 0.9053(11) 0.1540(11) 0.3878(10) 0.058(5) Uani 1.00 1 d . . . C(42) C 0.8270(12) 0.0793(9) 0.4757(10) 0.049(4) Uani 1.00 1 d . . . C(43) C 0.7286(12) 0.0427(9) 0.4795(9) 0.051(4) Uani 1.00 1 d . . . C(44) C 0.7053(10) 0.0731(8) 0.3953(8) 0.041(3) Uani 1.00 1 d . . . C(45) C 0.8734(9) 0.1657(8) 0.0886(8) 0.032(3) Uani 1.00 1 d . . . C(46) C 0.9891(10) 0.2006(10) 0.0586(10) 0.055(4) Uani 1.00 1 d . . . C(47) C 1.0786(10) 0.1887(10) -0.0234(9) 0.049(4) Uani 1.00 1 d . . . C(48) C 1.0542(9) 0.1413(9) -0.0791(9) 0.045(4) Uani 1.00 1 d . . . C(49) C 0.9429(9) 0.1066(9) -0.0527(8) 0.041(3) Uani 1.00 1 d . . . C(50) C 0.8516(9) 0.1185(8) 0.0310(8) 0.038(3) Uani 1.00 1 d . . . H(1) H 0.3503 0.8826 0.0853 0.051 Uiso 1.00 1 c R . . H(2) H 0.3100 1.0495 0.0601 0.056 Uiso 1.00 1 c R . . H(3) H 0.1445 1.0868 0.1738 0.077 Uiso 1.00 1 c R . . H(4) H 0.0146 0.9624 0.3177 0.074 Uiso 1.00 1 c R . . H(5) H 0.0471 0.7953 0.3479 0.051 Uiso 1.00 1 c R . . H(6) H 0.3609 0.5505 0.3274 0.057 Uiso 1.00 1 c R . . H(7) H 0.4372 0.5200 0.4455 0.053 Uiso 1.00 1 c R . . H(8) H 0.4073 0.6216 0.5426 0.052 Uiso 1.00 1 c R . . H(9) H 0.3103 0.7604 0.5124 0.056 Uiso 1.00 1 c R . . H(10) H 0.2311 0.7903 0.3950 0.055 Uiso 1.00 1 c R . . H(11) H 0.1354 0.5018 0.4026 0.040 Uiso 1.00 1 c R . . H(12) H -0.0114 0.3870 0.4295 0.050 Uiso 1.00 1 c R . . H(13) H -0.1147 0.4243 0.3322 0.061 Uiso 1.00 1 c R . . H(14) H -0.0774 0.5855 0.2088 0.056 Uiso 1.00 1 c R . . H(15) H 0.0631 0.7020 0.1859 0.035 Uiso 1.00 1 c R . . H(16) H 0.2539 0.5946 0.1155 0.040 Uiso 1.00 1 c R . . H(17) H 0.4054 0.5742 -0.0267 0.049 Uiso 1.00 1 c R . . H(18) H 0.5945 0.6331 -0.0709 0.054 Uiso 1.00 1 c R . . H(19) H 0.6339 0.7215 0.0158 0.045 Uiso 1.00 1 c R . . H(20) H 0.4849 0.7528 0.1501 0.046 Uiso 1.00 1 c R . . H(21) H 0.6790 -0.0161 0.2509 0.045 Uiso 1.00 1 c R . . H(22) H 0.5090 -0.1043 0.2778 0.056 Uiso 1.00 1 c R . . H(23) H 0.3577 -0.0200 0.2591 0.054 Uiso 1.00 1 c R . . H(24) H 0.3727 0.1508 0.2154 0.054 Uiso 1.00 1 c R . . H(25) H 0.5379 0.2426 0.1884 0.047 Uiso 1.00 1 c R . . H(26) H 0.6303 0.3125 0.2992 0.048 Uiso 1.00 1 c R . . H(27) H 0.8645 0.3605 0.0128 0.050 Uiso 1.00 1 c R . . H(28) H 0.8616 0.5322 -0.0265 0.069 Uiso 1.00 1 c R . . H(29) H 0.7455 0.5916 0.1039 0.078 Uiso 1.00 1 c R . . H(30) H 0.6295 0.4829 0.2664 0.077 Uiso 1.00 1 c R . . H(31) H 0.9283 0.2404 0.2475 0.064 Uiso 1.00 1 c R . . H(32) H 0.9744 0.1809 0.3849 0.077 Uiso 1.00 1 c R . . H(33) H 0.8437 0.0541 0.5331 0.068 Uiso 1.00 1 c R . . H(34) H 0.6742 -0.0046 0.5413 0.063 Uiso 1.00 1 c R . . H(35) H 0.6372 0.0439 0.3988 0.050 Uiso 1.00 1 c R . . H(36) H 1.0058 0.2336 0.0966 0.072 Uiso 1.00 1 c R . . H(37) H 1.1563 0.2125 -0.0420 0.058 Uiso 1.00 1 c R . . H(38) H 1.1159 0.1325 -0.1364 0.050 Uiso 1.00 1 c R . . H(39) H 0.9275 0.0744 -0.0919 0.051 Uiso 1.00 1 c R . . H(40) H 0.7743 0.0943 0.0490 0.048 Uiso 1.00 1 c R . .