#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2009-02-23 at 14:53:11 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.3 # Request file : c:\wingx\files\cifdoc.dat # CIF files read : theomono data_theomono _audit_creation_date 2009-02-23T14:53:11-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #------------------ CHEMICAL INFORMATION ------------------------------------# _chemical_formula_sum 'As2 Cu3.20 O10' _chemical_formula_weight 513.17 #------------------ UNIT CELL INFORMATION -----------------------------------# loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 19.158(3) _cell_length_b 2.9361(6) _cell_length_c 9.1927(16) _cell_angle_alpha 90 _cell_angle_beta 103.257(13) _cell_angle_gamma 90 _cell_volume 503.31(16) _cell_formula_units_Z 2.5 _cell_measurement_temperature 293 #------------------ CRYSTAL INFORMATION -------------------------------------# _exptl_crystal_density_diffrn 4.233 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 597 _exptl_absorpt_coefficient_mu 16.561 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.420 _exptl_absorpt_correction_T_max 0.780 _exptl_crystal_size_min 0.015 _exptl_crystal_size_mid 0.045 _exptl_crystal_size_max 0.085 #------------------ DATA COLLECTION INFORMATION -----------------------------# _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_reflns_number 617 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_theta_max 26.93 _diffrn_reflns_theta_full 26.93 _diffrn_measured_fraction_theta_max 0.942 _diffrn_measured_fraction_theta_full 0.942 _reflns_number_total 617 _reflns_number_gt 552 _reflns_threshold_expression >2sigma(I) #------------------ COMPUTER PROGRAMS USED ----------------------------------# _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #------------------ REFINEMENT INFORMATION ----------------------------------# _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^)+(0.0001P)^2^+8.2057P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.004(1) _refine_ls_number_reflns 617 _refine_ls_number_parameters 60 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0689 _refine_ls_wR_factor_ref 0.1882 _refine_ls_goodness_of_fit_ref 1.289 _refine_ls_restrained_S_all 1.289 _refine_ls_shift/su_max 0 _refine_diff_density_max 2.381 _refine_diff_density_min -1.709 #------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_group _atom_site_disorder_assembly Cu1 Cu 0.42734(14) 0 0.1752(3) 0.0233(9) Uani 1 d S . . Cu2 Cu 0.67195(15) 0 0.4774(3) 0.0211(8) Uani 1 d S . . As3 As 0.58260(19) -0.5 0.1689(4) 0.0321(11) Uani 0.67 d SP . . As4 As 0.7258(2) -0.5 0.8049(4) 0.0329(11) Uani 0.67 d SP . . O1 O 0.7155(9) -0.5 0.6094(17) 0.025(3) Uani 1 d S . . O2 O 0.6226(10) -0.5 0.357(2) 0.037(4) Uani 1 d S . . O3 O 0.4937(8) -0.5 0.1714(19) 0.027(4) Uani 1 d S . . O4 O 0.6388(8) -0.5 0.824(2) 0.031(4) Uani 1 d S . . O5 O 0.761(3) 0 0.872(6) 0.18(2) Uiso 1 d S . . O6 O 0.604(4) 0 0.109(8) 0.25(3) Uiso 1 d S . . W7 O 0.480(3) 0 0.472(6) 0.071(16) Uiso 0.5 d SP . . 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 Cu1 0.0179(14) 0.0188(15) 0.0355(16) 0 0.0109(12) 0 Cu2 0.0239(15) 0.0165(14) 0.0209(14) 0 0.0007(11) 0 As3 0.0164(18) 0.055(3) 0.0257(19) 0 0.0059(15) 0 As4 0.0215(19) 0.057(3) 0.0204(17) 0 0.0052(15) 0 O1 0.032(9) 0.019(8) 0.025(8) 0 0.010(7) 0 O2 0.034(10) 0.024(9) 0.042(10) 0 -0.016(9) 0 O3 0.010(7) 0.030(9) 0.042(9) 0 0.009(7) 0 O4 0.019(8) 0.018(8) 0.067(12) 0 0.030(9) 0 #------------------ MOLECULAR GEOMETRY --------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O4 1.941(9) 5_646 ? Cu1 O4 1.941(9) 5_656 ? Cu1 O3 1.947(9) . ? Cu1 O3 1.947(9) 1_565 ? Cu1 Cu1 2.9361(6) 1_545 ? Cu1 Cu1 2.9361(6) 1_565 ? Cu2 O2 1.947(11) . ? Cu2 O2 1.947(11) 1_565 ? Cu2 O1 1.965(11) 1_565 ? Cu2 O1 1.965(11) . ? Cu2 Cu2 2.9361(6) 1_565 ? Cu2 Cu2 2.9361(6) 1_545 ? As3 O6 1.65(3) . ? As3 O6 1.65(3) 1_545 ? As3 O3 1.709(14) . ? As3 O2 1.725(18) . ? As4 O5 1.68(3) . ? As4 O5 1.68(3) 1_545 ? As4 O4 1.716(14) . ? As4 O1 1.763(15) . ? O1 Cu2 1.965(11) 1_545 ? O2 Cu2 1.947(11) 1_545 ? O3 Cu1 1.947(9) 1_545 ? O4 Cu1 1.941(9) 5_646 ? O4 Cu1 1.941(9) 5_656 ? O5 As4 1.68(3) 1_565 ? O6 As3 1.65(3) 1_565 ? W7 W7 0.82(10) 5_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 Cu1 O4 98.3(6) 5_646 5_656 ? O4 Cu1 O3 81.9(4) 5_646 . ? O4 Cu1 O3 179.2(7) 5_656 . ? O4 Cu1 O3 179.2(7) 5_646 1_565 ? O4 Cu1 O3 81.9(4) 5_656 1_565 ? O3 Cu1 O3 97.9(6) . 1_565 ? O4 Cu1 Cu1 40.8(3) 5_646 1_545 ? O4 Cu1 Cu1 139.2(3) 5_656 1_545 ? O3 Cu1 Cu1 41.1(3) . 1_545 ? O3 Cu1 Cu1 138.9(3) 1_565 1_545 ? O4 Cu1 Cu1 139.2(3) 5_646 1_565 ? O4 Cu1 Cu1 40.8(3) 5_656 1_565 ? O3 Cu1 Cu1 138.9(3) . 1_565 ? O3 Cu1 Cu1 41.1(3) 1_565 1_565 ? Cu1 Cu1 Cu1 180 1_545 1_565 ? O2 Cu2 O2 97.9(8) . 1_565 ? O2 Cu2 O1 175.0(8) . 1_565 ? O2 Cu2 O1 82.5(5) 1_565 1_565 ? O2 Cu2 O1 82.5(5) . . ? O2 Cu2 O1 175.0(8) 1_565 . ? O1 Cu2 O1 96.7(7) 1_565 . ? O2 Cu2 Cu2 138.9(4) . 1_565 ? O2 Cu2 Cu2 41.1(4) 1_565 1_565 ? O1 Cu2 Cu2 41.6(4) 1_565 1_565 ? O1 Cu2 Cu2 138.4(4) . 1_565 ? O2 Cu2 Cu2 41.1(4) . 1_545 ? O2 Cu2 Cu2 138.9(4) 1_565 1_545 ? O1 Cu2 Cu2 138.4(4) 1_565 1_545 ? O1 Cu2 Cu2 41.6(4) . 1_545 ? Cu2 Cu2 Cu2 180 1_565 1_545 ? O6 As3 O6 125(4) . 1_545 ? O6 As3 O3 109(2) . . ? O6 As3 O3 109(2) 1_545 . ? O6 As3 O2 104(2) . . ? O6 As3 O2 104(2) 1_545 . ? O3 As3 O2 101.6(9) . . ? O5 As4 O5 122(3) . 1_545 ? O5 As4 O4 106.5(18) . . ? O5 As4 O4 106.5(18) 1_545 . ? O5 As4 O1 108.5(18) . . ? O5 As4 O1 108.5(18) 1_545 . ? O4 As4 O1 102.6(9) . . ? As4 O1 Cu2 124.2(5) . 1_545 ? As4 O1 Cu2 124.2(5) . . ? Cu2 O1 Cu2 96.7(7) 1_545 . ? As3 O2 Cu2 128.0(5) . . ? As3 O2 Cu2 128.0(5) . 1_545 ? Cu2 O2 Cu2 97.9(8) . 1_545 ? As3 O3 Cu1 131.1(3) . 1_545 ? As3 O3 Cu1 131.1(3) . . ? Cu1 O3 Cu1 97.9(6) 1_545 . ? As4 O4 Cu1 130.6(3) . 5_646 ? As4 O4 Cu1 130.6(3) . 5_656 ? Cu1 O4 Cu1 98.3(6) 5_646 5_656 ? As4 O5 As4 122(3) . 1_565 ? As3 O6 As3 125(4) 1_565 . ?