#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000556.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_4000556 _journal_name_full 'Chemistry of Materials' _journal_year 2005 _chemical_formula_sum 'C12 Cr6 N4 O100 P2 W18' _chemical_formula_weight 5483.32 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' _symmetry_Int_Tables_number 176 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '+X-Y,+X,1/2+Z' 3 '-Y,+X-Y,+Z' 4 '-X,-Y,1/2+Z' 5 '-X+Y,-X,+Z' 6 '+Y,-X+Y,1/2+Z' 7 '-X,-Y,-Z' 8 '-X+Y,-X,1/2-Z' 9 '+Y,-X+Y,-Z' 10 '+X,+Y,1/2-Z' 11 '+X-Y,+X,-Z' 12 '-Y,+X-Y,1/2-Z' _cell_length_a 16.009(4) _cell_length_b 16.009(4) _cell_length_c 21.785(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4835(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296.1 _exptl_crystal_density_diffrn 3.766 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 0.33200(5) 0.44567(5) 0.16398(4) 0.0230(2) Uani 1.00 1 d . . . W(2) W 0.55865(5) 0.67845(5) 0.16419(4) 0.0225(2) Uani 1.00 1 d . . . W(3) W 0.40632(6) 0.59872(6) 0.02479(3) 0.0324(2) Uani 1.00 1 d . . . Cr(1) Cr 0.5328(3) 0.2853(3) 0.2500 0.031(1) Uani 1.00 2 d S . . Cr(2) Cr 0.9246(4) 0.8614(4) 0.1535(3) 0.022(1) Uiso 0.50 1 d P . . P(1) P 0.3333 0.6667 0.1590(3) 0.020(1) Uani 1.00 3 d S . . O(1) O 0.4573(9) 0.5514(9) 0.1782(6) 0.025(3) Uani 1.00 1 d . . . O(2) O 0.350(1) 0.495(1) 0.0816(6) 0.034(4) Uani 1.00 1 d . . . O(3) O 0.283(1) 0.5625(8) 0.1802(5) 0.022(3) Uani 1.00 1 d . . . O(4) O 0.315(1) 0.431(1) 0.2500 0.023(4) Uani 1.00 2 d S . . O(5) O 0.1958(9) 0.3801(9) 0.1502(6) 0.028(3) Uani 1.00 1 d . . . O(6) O 0.349(1) 0.3508(9) 0.1478(8) 0.039(4) Uani 1.00 1 d . . . O(7) O 0.5099(9) 0.661(1) 0.0813(6) 0.028(4) Uani 1.00 1 d . . . O(8) O 0.575(1) 0.698(1) 0.2500 0.027(5) Uani 1.00 2 d S . . O(9) O 0.6545(9) 0.6626(9) 0.1488(7) 0.032(4) Uani 1.00 1 d . . . O(10) O 0.3333 0.6667 0.0872(8) 0.020(4) Uani 1.00 3 d S . . O(11) O 0.454(1) 0.557(1) -0.0291(7) 0.052(5) Uani 1.00 1 d . . . O(12) O 0.279(1) 0.555(1) -0.0083(5) 0.031(4) Uani 1.00 1 d . . . O(13) O 0.6667 0.3333 0.2500 0.032(7) Uiso 1.00 6 d S . . O(14) O 0.503(1) 0.188(1) 0.1872(9) 0.057(5) Uiso 1.00 1 d . . . O(15) O 0.385(2) 0.234(2) 0.2500 0.059(7) Uiso 1.00 2 d S . . O(16) O 0.538(1) 0.373(1) 0.1842(8) 0.054(4) Uiso 1.00 1 d . . . O(17) O 0.842(2) 0.715(2) 0.156(1) 0.031(6) Uiso 0.50 1 d P . . O(18) O 1.002(2) 0.846(2) 0.090(1) 0.038(7) Uiso 0.50 1 d P . . O(19) O 1.001(2) 0.846(2) 0.220(1) 0.027(6) Uiso 0.50 1 d P . . O(20) O 0.837(2) 0.858(2) 0.091(1) 0.036(7) Uiso 0.50 1 d P . . O(21) O 0.834(2) 0.855(2) 0.220(1) 0.032(6) Uiso 0.50 1 d P . . O(22) O 1.0000 1.0000 0.152(2) 0.021(8) Uiso 0.50 3 d SP . . O(23) O 0.825(3) 0.631(3) 0.063(2) 0.19(2) Uiso 1.00 1 d . . . N(1) N 0.321(2) 0.332(2) -0.004(1) 0.031(5) Uiso 0.67 1 d P . . C(1) C 0.602(1) 0.452(1) 0.164(1) 0.035(4) Uiso 1.00 1 d . . . C(2) C 1.087(4) 0.896(4) 0.2500 0.07(1) Uiso 1.00 2 d S . . C(3) C 0.814(3) 0.914(3) 0.077(2) 0.026(8) Uiso 0.50 1 d P . .