#------------------------------------------------------------------------------ #$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000328.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_4000328 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C24 H118 Al6 Fe3 N16 O65 P12' _chemical_formula_weight 2372.41 _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'I-43m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1/2, -x+1/2, -y+1/2' '-z+1/2, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x+1/2' '-y+1/2, -z+1/2, x+1/2' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' 'x+1/2, -z+1/2, -y+1/2' 'z+1/2, y+1/2, x+1/2' 'z+1/2, -y+1/2, -x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' _cell_length_a 16.77050(10) _cell_length_b 16.77050(10) _cell_length_c 16.77050(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4716.70(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.670 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2460 _exptl_absorpt_coefficient_mu 0.829 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 16616 _diffrn_reflns_av_R_equivalents 0.0183 _diffrn_reflns_av_sigmaI/netI 0.0092 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 29.80 _reflns_number_total 1245 _reflns_number_gt 1238 _reflns_threshold_expression >2sigma(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^)+(0.0640P)^2^+2.3364P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0009(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.05(4) _refine_ls_number_reflns 1245 _refine_ls_number_parameters 66 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0328 _refine_ls_R_factor_gt 0.0327 _refine_ls_wR_factor_ref 0.0993 _refine_ls_wR_factor_gt 0.0991 _refine_ls_goodness_of_fit_ref 1.252 _refine_ls_restrained_S_all 1.252 _refine_ls_shift/su_max 0.001 _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 Al1 Al 1.0000 0.5000 0.5000 0.0173(3) Uani 1 8 d S . . Al2 Al 1.0000 0.5000 0.7500 0.01844(19) Uiso 0.50 4 d SP . . Fe2 Fe 1.0000 0.5000 0.7500 0.01844(19) Uiso 0.50 4 d SP . . P P 0.93327(4) 0.37690(3) 0.62310(3) 0.02058(18) Uani 1 2 d S . . O1 O 0.84816(14) 0.35684(11) 0.64316(11) 0.0401(6) Uani 1 2 d S . . O2 O 0.98002(11) 0.40658(12) 0.69634(10) 0.0389(4) Uani 1 1 d . . . O3 O 0.93621(14) 0.44192(9) 0.55808(9) 0.0333(5) Uani 1 2 d S . . N1 N 0.80089(15) 0.19911(15) 0.80089(15) 0.0247(8) Uani 1 6 d S . . C1 C 0.8223(3) 0.1268(3) 0.7563(3) 0.0338(8) Uani 0.50 1 d P . . C2 C 1.1733(2) 0.35709(14) 0.64291(14) 0.0361(6) Uani 1 2 d S . . N2 N 0.80435(13) 0.37413(16) 0.80435(13) 0.0344(6) Uani 1 2 d S . . O1W O 1.0000 1.0000 1.0000 0.138(9) Uani 1 24 d S . . O2W O 1.0934(5) 0.0934(5) 0.9066(5) 0.119(4) Uani 1 6 d S . . O3W O 0.7394(5) 0.4462(5) 0.5538(5) 0.297(10) Uani 1 2 d S . . 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 Al1 0.0165(6) 0.0177(4) 0.0177(4) 0.000 0.000 0.000 P 0.0191(3) 0.0213(2) 0.0213(2) -0.0009(2) 0.00120(15) -0.00120(15) O1 0.0225(9) 0.0489(9) 0.0489(9) 0.0161(11) 0.0060(6) -0.0060(6) O2 0.0350(9) 0.0528(10) 0.0290(7) -0.0151(7) -0.0066(6) 0.0088(7) O3 0.0320(10) 0.0339(6) 0.0339(6) 0.0114(9) 0.0035(5) -0.0035(5) N1 0.0247(8) 0.0247(8) 0.0247(8) -0.0019(8) 0.0019(8) -0.0019(8) C1 0.041(2) 0.0242(17) 0.037(2) -0.0046(15) 0.0047(16) 0.0013(17) C2 0.0365(15) 0.0359(9) 0.0359(9) 0.0024(12) -0.0088(9) 0.0088(9) N2 0.0390(8) 0.0250(11) 0.0390(8) -0.0073(8) 0.0046(11) -0.0073(8) O1W 0.138(9) 0.138(9) 0.138(9) 0.000 0.000 0.000 O2W 0.119(4) 0.119(4) 0.119(4) -0.001(4) -0.001(4) 0.001(4) O3W 0.068(4) 0.411(16) 0.411(16) 0.255(16) -0.034(4) 0.034(4)