#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100929.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_1100929 _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_reflns_used 25 _cell_measurement_theta_min 14.5 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 296.1 _exptl_crystal_description 'plate' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 3.766 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4812.00 _exptl_absorpt_coefficient_mu 22.136 _exptl_absorpt_correction_type psiscan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.005 _exptl_absorpt_correction_T_max 0.012 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 4220 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_theta_max 27.53 _diffrn_measured_fraction_theta_max 0.9987 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.9987 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 1.50 _reflns_number_total 3812 _reflns_number_gt 2320 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.0450 _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns 2320 _refine_ls_number_parameters 190 _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_weighting_scheme unit _refine_ls_weighting_details 'w = 1.0' _refine_ls_shift/su_max 0.1240 _refine_diff_density_max 1.76 _refine_diff_density_min -1.59 _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) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cr' 'Cr' 0.321 0.624 ; 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) ; 'P' 'P' 0.102 0.094 ; 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) ; 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 . .