#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003121.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_2003121 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1998 _journal_volume B54 _journal_page_first 809 _journal_page_last 818 _chemical_name_systematic ; potassium hydroxopentafluoroarsenate ; _chemical_formula_moiety 'K As F5 H O' _chemical_formula_sum 'K As F5 H O' _chemical_formula_weight 226.02 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a b' _symmetry_space_group_name_Hall '-p 2bc -2n' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '1/2-x,1/2+y,1/2+z' '+x,1/2+y,1/2-z' '1/2-x,+y,-z' '-x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,1/2-y,1/2+z' '1/2+x,-y,+z' _cell_length_a 9.391(2) _cell_length_b 11.336(3) _cell_length_c 28.173(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2999.20(10) _cell_formula_units_Z 24 _cell_measurement_reflns_used 33 _cell_measurement_theta_min 7 _cell_measurement_theta_max 21 _cell_measurement_temperature 291 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 3.002(3) _exptl_crystal_density_meas 2.951(6) _exptl_crystal_density_method 'flotation' _exptl_crystal_F_000 2544 _exptl_absorpt_coefficient_mu 4.02 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 291 _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.5609 _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator ? _diffrn_measurement_device 'Hilger&Watts diffractometer' _diffrn_measurement_method \w-2q _diffrn_reflns_number 5377 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min 11.2 _diffrn_reflns_theta_max 25.4 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_reduction_process ? _diffrn_standards_number 9 _diffrn_standards_interval_count 30 _diffrn_standards_decay_% 11 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 6 0 0 8 0 0 10 0 4 0 0 6 0 0 8 0 0 0 0 4 0 0 6 0 0 8 _reflns_number_total 5363 _reflns_number_observed 3711 _reflns_observed_criterion F>3.0\s(F) _refine_ls_structure_factor_coef F _refine_ls_R_factor_all .080 _refine_ls_R_factor_obs .047 _refine_ls_wR_factor_all .085 _refine_ls_wR_factor_obs .077 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.55 _refine_ls_number_reflns 3711 _refine_ls_number_parameters 219 _refine_ls_hydrogen_treatment 'refxyz' _refine_ls_weighting_scheme 'calc w=1/(\s^2^(F)+0.003F^2^)' _refine_ls_shift/esd_max .001 _refine_ls_shift/esd_mean .001 _refine_diff_density_max 1.54 _refine_diff_density_min -1.24 _refine_ls_extinction_method 'B-C type 2 isotropic' _refine_ls_extinction_coef 53E1(12) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As .196 1.332 International_Tables_Vol_IV_Table_2.2B K .118 .156 International_Tables_Vol_IV_Table_2.2B F .006 .006 International_Tables_Vol_IV_Table_2.2B O .003 .004 International_Tables_Vol_IV_Table_2.2B H 0 0 International_Tables_Vol_IV_Table_2.2B loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom K 0.25 0.3420(2) 0.0 0.0395(5) Uani ? ? K 0.23040(10) 0.33830(10) 0.16589(4) 0.0327(3) Uani ? ? K 0.25120(10) 0.32270(10) 0.33167(4) 0.0317(3) Uani ? ? K 0.25 0.31850(10) 0.5 0.0304(4) Uani ? ? As 0.07660(4) 0.10448(4) 0.080830(10) 0.02090(10) Uani ? ? F1 -0.0962(3) 0.0503(3) 0.08010(10) 0.0473(11) Uani ? ? O2 0.2443(4) 0.1693(3) 0.08150(10) 0.0362(11) Uani ? ? H 0.306160 0.109150 0.085270 0.0300 Uiso ? ? F3 0.0174(3) 0.2034(3) 0.12300(10) 0.0462(10) Uani ? ? F4 0.1167(4) 0.0032(3) 0.12430(10) 0.0501(11) Uani ? ? F5 0.0222(3) 0.2030(3) 0.03750(10) 0.0433(10) Uani ? ? F6 0.1201(4) 0.0033(3) 0.03820(10) 0.0509(11) Uani ? ? As2 0.10687(5) 0.09384(4) 0.415830(10) 0.02350(10) Uani ? ? F1 0.1286(5) 0.2453(3) 0.41360(10) 0.0579(14) Uani ? ? O2 0.0942(5) -0.0585(3) 0.41890(10) 0.0461(13) Uani ? ? H -0.012800 -0.073670 0.422417 0.0300 Uiso ? ? F4 -0.0554(5) 0.1106(4) 0.3901(2) 0.087(2) Uani ? ? F5 0.0315(5) 0.1156(3) 0.47050(10) 0.0647(14) Uani ? ? F6 0.2717(4) 0.0864(4) 0.4431(2) 0.0718(16) Uani ? ? F3 0.1886(5) 0.0851(3) 0.36170(10) 0.0712(16) Uani ? ? As1 0.08279(4) 0.10744(4) 0.75732(2) 0.02240(10) Uani ? ? F1 -0.0926(3) 0.0578(3) 0.75930(10) 0.0495(11) Uani ? ? O2 0.2524(3) 0.1678(3) 0.75510(10) 0.0384(11) Uani ? ? H 0.307070 0.118420 0.761312 0.0300 Uiso ? ? F3 0.0294(4) 0.2147(3) 0.79670(10) 0.0624(13) Uani ? ? F4 0.1211(4) 0.0157(4) 0.8033(2) 0.0829(18) Uani ? ? F5 0.0308(4) 0.1964(5) 0.71170(10) 0.0789(17) Uani ? ? F6 0.1216(4) -0.0046(4) 0.7189(2) 0.0887(19) Uani ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ka 0.0369(7) 0.0403(8) 0.0412(8) 0.00000 0.0075(6) 0.00000 Kb 0.0313(5) 0.0366(5) 0.0303(5) -0.0034(4) -0.0013(4) 0.0021(4) Kc 0.0317(5) 0.0310(5) 0.0323(5) 0.0028(4) 0.0012(4) 0.0012(4) Kd 0.0314(6) 0.0288(6) 0.0312(7) 0.00000 0.0013(5) 0.00000 As1a 0.0186(2) 0.0182(2) 0.0261(2) -0.00030(10) -0.00050(10) -0.00040(10) F1a 0.0250(10) 0.041(2) 0.076(3) -0.0130(10) -0.0010(10) 0.0030(10) O2a 0.0200(10) 0.029(2) 0.059(2) -0.0020(10) 0.0000(10) 0.001(2) F3a 0.040(2) 0.044(2) 0.054(2) 0.0020(10) 0.0120(10) -0.0240(10) F4a 0.048(2) 0.048(2) 0.055(2) 0.002(2) -0.003(2) 0.028(2) F5a 0.036(2) 0.044(2) 0.049(2) 0.0010(10) -0.0100(10) 0.0190(10) F6a 0.053(2) 0.047(2) 0.053(2) 0.007(2) 0.000(2) -0.027(2) As2b 0.0266(2) 0.0194(2) 0.0247(2) -0.00150(10) 0.00020(10) -0.00120(10) F1b 0.101(3) 0.0210(10) 0.052(2) -0.010(2) 0.016(2) -0.0010(10) O2b 0.053(2) 0.021(2) 0.065(3) -0.001(2) 0.009(2) 0.0030(10) F4b 0.071(3) 0.071(3) 0.118(4) 0.015(2) -0.058(3) -0.001(3) F5b 0.092(3) 0.048(2) 0.053(2) 0.003(2) 0.033(2) -0.005(2) F6b 0.040(2) 0.079(3) 0.096(3) 0.000(2) -0.030(2) -0.013(2) F3b 0.125(4) 0.046(2) 0.043(2) -0.005(2) 0.037(2) -0.003(2) As1c 0.0183(2) 0.0215(2) 0.0273(2) -0.00130(10) 0.00120(10) 0.00020(10) F1c 0.0240(10) 0.049(2) 0.075(2) -0.0140(10) 0.0110(10) -0.011(2) O2c 0.0190(10) 0.032(2) 0.064(2) 0.0000(10) 0.0000(10) 0.002(2) F3c 0.036(2) 0.058(2) 0.094(3) -0.004(2) 0.011(2) -0.044(2) F4c 0.054(2) 0.096(3) 0.098(3) 0.020(2) 0.009(2) 0.070(3) F5c 0.039(2) 0.129(4) 0.069(3) -0.001(2) -0.006(2) 0.060(3) F6c 0.050(2) 0.087(3) 0.129(4) -0.018(2) 0.033(2) -0.077(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag As1a F1a . . 1.735(3) yes As1a O2a . . 1.737(3) yes As1a F3a . . 1.725(3) yes As1a F4a . . 1.719(4) yes As1a F5a . . 1.732(3) yes As1a F6a . . 1.711(4) yes O2a Ha . . 0.902(3) yes Ha F1a . 8_555 2.032(4) yes As2b F1b . . 1.730(3) yes As2b O2b . . 1.733(3) yes As2b F3b . . 1.710(4) yes As2b F4b . . 1.698(5) yes As2b F5b . . 1.714(4) yes As2b F6b . . 1.730(4) yes O2b Hb . . 1.024(4) yes Hb F1b . 8_455 2.112(4) yes As1c F1c . . 1.742(3) yes As1c O2c . . 1.735(3) yes As1c F3c . . 1.720(4) yes As1c F4c . . 1.700(5) yes As1c F5c . . 1.705(5) yes As1c F6c . . 1.708(5) yes O2c Hc . . 0.779(3) yes Hc F1c . 8_555 2.209(4) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag F1a As1a F3a . . . 86.4(2) yes O2a As1a F4a . . . 94.4(2) yes As1a O2a Ha . . . 105.4(3) yes O2a Ha F1a . . 8_555 162.7(3) yes F1b As2b F5b . . . 86.5(2) yes O2b As2b F5b . . . 94.0(2) yes As2b O2b Hb . . . 103.9(3) yes O2b Hb F6b . . 8_455 168.1(2) yes F1c As1c F3c . . . 86.1(2) yes O2c As1c F4c . . . 94.2(2) yes As1c O2c Hc . . . 108.3(3) yes O2c Hc F1c . . 8_555 157.6(3) yes