#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003216.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_2003216 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 179 _journal_page_last 181 _publ_section_title ; KAlAs~2~O~7~ ; loop_ _publ_author_name 'Habib Boughzala' 'Tahar Jouini' _chemical_formula_moiety 'K Al As2 O7' _chemical_formula_sum 'Al As2 K O7' _chemical_formula_structural 'K Al (As2 O7)' _chemical_formula_analytical ? _chemical_formula_weight 327.92 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 6.192(4) _cell_length_b 6.297(3) _cell_length_c 8.1060(10) _cell_angle_alpha 96.600(8) _cell_angle_beta 104.517(8) _cell_angle_gamma 102.864(7) _cell_volume 293.4(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 3.712 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14 _cell_measurement_theta_max 16 _exptl_absorpt_coefficient_mu 12.234 _cell_measurement_temperature 293(2) _exptl_crystal_description tablets _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.006 _exptl_crystal_colour colourless _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 1.570 _refine_diff_density_min -1.871 _refine_ls_extinction_method SHELXL93 _refine_ls_extinction_coef 0.0191(33) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'K' 'K' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.2009 0.249 'Al' 'Al' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0645 0.0 'As' 'As' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0499 2.0 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv As1 1 0.48649(9) 0.24567(9) 0.33563(7) 0.0069(3) As2 1 0.82650(9) 0.53194(9) 0.18966(7) 0.0070(3) K1 1 0 0 0. 0.0382(7) K2 1 0 0 0.5000 0.0460(8) Al1 1 0.3752(3) 0.6911(3) 0.2262(2) 0.0039(4) O1 1 0.4218(7) -0.0059(7) 0.2210(6) 0.0132(9) O2 1 0.4569(7) 0.2484(7) 0.5329(5) 0.0121(9) O3 1 0.3179(7) 0.3807(7) 0.2200(5) 0.0112(9) O4 1 0.7743(7) 0.3726(7) 0.3477(5) 0.0112(9) O5 1 0.7847(7) 0.3495(7) 0.0129(5) 0.0120(9) O6 1 0.6607(7) 0.7086(7) 0.1776(6) 0.0109(9) O7 1 1.0944(7) 0.6892(7) 0.2787(5) 0.0096(9) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 As1 0.0042(4) 0.0038(2) 0.0026(2) 0.0099(4) 0.0030(2) 0.0082(4) As2 0.0029(4) 0.0039(2) 0.0031(2) 0.0110(4) 0.0026(2) 0.0091(4) K1 0.0316(13) 0.0080(10) -0.0220(11) 0.0190(12) 0.0016(10) 0.045(2) K2 0.0273(14) -0.0036(12) 0.0236(13) 0.044(2) -0.0218(14) 0.058(2) Al1 0.0001(7) 0.0033(6) 0.0013(6) 0.0079(8) 0.0017(6) 0.0052(8) O1 0.015(2) 0.007(2) 0.007(2) 0.012(2) 0.005(2) 0.017(2) O2 0.008(2) 0.004(2) 0.003(2) 0.019(2) 0.004(2) 0.010(2) O3 0.007(2) 0.006(2) 0.000(2) 0.011(2) 0.003(2) 0.015(2) O4 0.004(2) 0.004(2) 0.003(2) 0.016(2) 0.008(2) 0.015(2) O5 0.009(2) 0.008(2) 0.003(2) 0.018(2) 0.002(2) 0.011(2) O6 0.008(2) 0.006(2) 0.007(2) 0.012(2) 0.005(2) 0.017(2) O7 0.006(2) 0.004(2) 0.003(2) 0.014(2) 0.000(2) 0.010(2)