#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100967.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_1100967 _chemical_formula_sum 'C56 H46 Cu6 N6 P2 S8 W2' _chemical_formula_moiety 'C56 H46 Cu6 N6 P2 S8 W2' _chemical_formula_weight 1870.42 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '+X,-Y,1/2+Z' 5 '1/2+X,1/2+Y,+Z' 6 '1/2-X,1/2+Y,1/2-Z' 7 '1/2-X,1/2-Y,-Z' 8 '1/2+X,1/2-Y,1/2+Z' _cell_length_a 30.344(3) _cell_length_b 10.3195(7) _cell_length_c 26.170(3) _cell_angle_alpha 90 _cell_angle_beta 128.202(3) _cell_angle_gamma 90 _cell_volume 6439.6(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9349 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.1 _exptl_crystal_description 'block' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.929 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3616.00 _exptl_absorpt_coefficient_mu 5.852 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.216 _exptl_absorpt_correction_T_max 0.310 _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 25906 _diffrn_reflns_av_R_equivalents 0.045 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9942 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9942 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 33 _reflns_number_total 7352 _reflns_number_gt 5614 _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 0.0570 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 5614 _refine_ls_number_parameters 258 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0008Fo^2^ + 2.0000\s(Fo^2^) + 0.3000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.39 _refine_diff_density_min -1.37 _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 0.07576(10) 0.31426(3) 0.13739(10) 0.0185(8) Uani 1.00 1 d . . . Cu(1) Cu 0.17252(4) 0.43535(10) 0.21771(5) 0.0304(3) Uani 1.00 1 d . . . Cu(2) Cu -0.00860(4) 0.15593(9) 0.05843(5) 0.0270(3) Uani 1.00 1 d . . . Cu(3) Cu 0.13476(4) 0.11747(9) 0.13516(5) 0.0247(2) Uani 1.00 1 d . . . S(1) S 0.14155(8) 0.3367(2) 0.12404(10) 0.0275(5) Uani 1.00 1 d . . . S(2) S 0.07118(8) 0.1046(2) 0.15682(10) 0.0235(5) Uani 1.00 1 d . . . S(3) S -0.00601(9) 0.3704(2) 0.04670(11) 0.0335(5) Uani 1.00 1 d . . . S(4) S 0.10169(10) 0.4309(2) 0.22284(11) 0.0344(6) Uani 1.00 1 d . . . P(1) P 0.84228(11) 0.4593(4) 0.0556(1) 0.0688(10) Uani 1.00 1 d . . . N(1) N -0.0648(3) 0.0427(3) -0.0054(3) 0.032(2) Uiso 0.50 1 d P . . N(2) N 0.0952(3) 0.0243(3) 0.0494(3) 0.022(1) Uiso 0.50 1 d P . . N(3) N 0.6286(6) 0.3140(12) 0.2641(7) 0.095(4) Uiso 1.00 1 d . . . N(1a) N 0.2452(3) 0.5056(3) 0.2723(3) 0.035(2) Uiso 0.50 1 d P . . N(2a) N 0.2097(3) 0.0422(3) 0.1961(3) 0.027(2) Uiso 0.50 1 d P . . C(1) C 0.2452(3) 0.5055(3) 0.2724(3) 0.035(2) Uiso 0.50 1 d P . . C(2) C 0.2098(3) 0.0422(3) 0.1962(3) 0.027(2) Uiso 0.50 1 d P . . C(1a) C -0.0648(3) 0.0428(3) -0.0054(3) 0.032(2) Uiso 0.50 1 d P . . C(2a) C 0.0951(3) 0.0244(3) 0.0493(3) 0.022(1) Uiso 0.50 1 d P . . C(3) C 0.8138(4) 0.4026(9) -0.0244(5) 0.038(2) Uiso 1.00 1 d . . . C(4) C 0.7827(4) 0.4874(10) -0.0764(5) 0.042(2) Uiso 1.00 1 d . . . C(5) C 0.7589(4) 0.4468(10) -0.1389(5) 0.043(2) Uiso 1.00 1 d . . . C(6) C 0.7672(4) 0.3171(9) -0.1485(5) 0.040(2) Uiso 1.00 1 d . . . C(7) C 0.7977(4) 0.2341(10) -0.0976(5) 0.039(2) Uiso 1.00 1 d . . . C(8) C 0.8219(4) 0.2769(10) -0.0351(5) 0.043(2) Uiso 1.00 1 d . . . C(9) C 0.6249(6) 0.2916(13) 0.2213(7) 0.068(3) Uiso 1.00 1 d . . . C(10) C 0.6159(7) 0.257(2) 0.1636(8) 0.091(5) Uiso 1.00 1 d . . . C(11) C 0.7862(4) 0.5243(10) 0.0536(5) 0.043(2) Uiso 1.00 1 d . . . C(12) C 0.7998(5) 0.5872(10) 0.1085(5) 0.048(3) Uiso 1.00 1 d . . . C(13) C 0.7574(5) 0.6408(11) 0.1068(6) 0.053(3) Uiso 1.00 1 d . . . C(14) C 0.7006(5) 0.6351(11) 0.0507(6) 0.052(3) Uiso 1.00 1 d . . . C(15) C 0.686(2) 0.565(5) -0.005(3) 0.07(2) Uiso 0.33 1 d P . . C(15a) C 0.6947(11) 0.533(3) 0.0116(13) 0.017(5) Uiso 0.33 1 d P . . C(15b) C 0.6830(10) 0.617(3) -0.0123(12) 0.016(5) Uiso 0.33 1 d P . . C(16) C 0.732(2) 0.504(5) -0.002(3) 0.06(2) Uiso 0.33 1 d P . . C(16a) C 0.7371(13) 0.468(3) 0.012(2) 0.030(7) Uiso 0.33 1 d P . . C(16b) C 0.7283(9) 0.560(2) -0.0116(11) 0.015(4) Uiso 0.33 1 d P . . C(17) C 0.8870(7) 0.617(2) 0.0717(9) 0.030(4) Uiso 0.50 1 d P . . C(17a) C 0.9012(7) 0.539(2) 0.0908(9) 0.030(4) Uiso 0.50 1 d P . . C(18) C 0.9099(4) 0.6152(10) 0.0452(5) 0.046(2) Uiso 1.00 1 d . . . C(19) C 0.9492(6) 0.7127(12) 0.0648(7) 0.065(3) Uiso 1.00 1 d . . . C(20) C 0.9658(9) 0.810(2) 0.1082(11) 0.048(5) Uiso 0.50 1 d P . . C(20a) C 0.9825(11) 0.730(3) 0.1386(13) 0.062(6) Uiso 0.50 1 d P . . C(21) C 0.9380(9) 0.809(2) 0.1353(11) 0.049(5) Uiso 0.50 1 d P . . C(21a) C 0.9806(11) 0.660(2) 0.1823(13) 0.061(6) Uiso 0.50 1 d P . . C(22) C 0.8989(9) 0.710(2) 0.1182(10) 0.042(5) Uiso 0.50 1 d P . . C(22a) C 0.9387(9) 0.568(2) 0.1583(11) 0.046(5) Uiso 0.50 1 d P . . C(23) C 0.8712(7) 0.286(2) 0.1093(8) 0.023(3) Uiso 0.50 1 d P . . C(23a) C 0.8754(7) 0.360(2) 0.1115(8) 0.025(3) Uiso 0.50 1 d P . . C(24) C 0.8460(5) 0.2556(12) 0.1288(6) 0.060(3) Uiso 1.00 1 d . . . C(25) C 0.8664(8) 0.117(2) 0.1710(10) 0.039(5) Uiso 0.50 1 d P . . C(25a) C 0.8724(8) 0.170(2) 0.1648(9) 0.033(4) Uiso 0.50 1 d P . . C(26) C 0.9121(9) 0.054(2) 0.1781(10) 0.045(5) Uiso 0.50 1 d P . . C(26a) C 0.9310(9) 0.155(2) 0.1979(11) 0.048(5) Uiso 0.50 1 d P . . C(27) C 0.9375(8) 0.110(2) 0.1524(10) 0.038(4) Uiso 0.50 1 d P . . C(27a) C 0.9597(9) 0.245(2) 0.1855(11) 0.049(5) Uiso 0.50 1 d P . . C(28) C 0.9201(8) 0.226(2) 0.1215(10) 0.038(4) Uiso 0.50 1 d P . . C(28a) C 0.9321(7) 0.349(2) 0.1434(8) 0.028(4) Uiso 0.50 1 d P . . H(1) H 0.7778 0.5742 -0.0688 0.051 Uiso 1.00 1 c R . . H(2) H 0.7375 0.5048 -0.1746 0.052 Uiso 1.00 1 c R . . H(3) H 0.7512 0.2874 -0.1911 0.048 Uiso 1.00 1 c R . . H(4) H 0.8025 0.1468 -0.1048 0.047 Uiso 1.00 1 c R . . H(5) H 0.8445 0.2197 0.0008 0.051 Uiso 1.00 1 c R . . H(6) H 0.6318 0.1737 0.1687 0.109 Uiso 1.00 1 c R . . H(7) H 0.6331 0.3188 0.1542 0.109 Uiso 1.00 1 c R . . H(8) H 0.5768 0.2540 0.1289 0.109 Uiso 1.00 1 c R . .