#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003559.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_2003559 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1128 _journal_page_last 1130 _publ_section_title ; Potassium Hydrogen Phthalate Hemi-perhydrate ; _chemical_formula_moiety 'K 1+, C8 H5 O4 1- , 0.5 H2 O2' _chemical_formula_sum 'C8 H6 K O5' _chemical_formula_weight 221.23 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _symmetry_space_group_name_H-M 'P b c a ' _cell_length_a 9.4770(10) _cell_length_b 7.4630(10) _cell_length_c 26.727(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1890.3(4) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.555 _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 6 _cell_measurement_theta_max 12 _exptl_absorpt_coefficient_mu 0.554 _cell_measurement_temperature 293(2) _exptl_crystal_description 'Transparent prisms' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_colour Colourless _chemical_compound_source ? _diffrn_measurement_device 'Enraf Nonius CAD-4 diffractometer' _diffrn_measurement_method '2\q/\w scans' _exptl_absorpt_correction_type 'None' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1658 _reflns_number_total 1658 _reflns_number_observed 806 _reflns_observed_criterion >2\s(I) _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_theta_max 24.95 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 31 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time 180 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0449 _refine_ls_wR_factor_obs 0.0859 _refine_ls_wR_factor_all 0.1060 _refine_ls_goodness_of_fit_obs 1.262 _refine_ls_goodness_of_fit_all 0.930 _refine_ls_number_reflns 1654 _refine_ls_number_parameters 139 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^)+(0.0373P)^2^+0.0000P] where P = (F~o~^2^+2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.002 _refine_diff_density_max 0.246 _refine_diff_density_min -0.255 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'K' 'K' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.2009 0.249 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 K1 1 0.79525(9) 0.18027(11) 0.49537(3) 0.0398(3) O1 1 0.2213(3) 0.6690(5) 0.64658(9) 0.0523(8) O2 1 0.3278(3) 0.5759(4) 0.57715(9) 0.0452(8) O3 1 0.6427(3) 0.4034(4) 0.55458(9) 0.0458(8) O4 1 0.4818(3) 0.2225(3) 0.58654(10) 0.0394(7) C1 1 0.4563(4) 0.5718(5) 0.65344(12) 0.0280(9) H1 1 0.1388(48) 0.6736(67) 0.6261(16) 0.094(18) H2 1 0.4897(57) -0.0458(78) 0.4492(19) 0.130(22) C2 1 0.5656(4) 0.4620(5) 0.63671(12) 0.0270(9) C3 1 0.6823(4) 0.4358(5) 0.66743(13) 0.0383(10) H3 1 0.7568(4) 0.3649(5) 0.65642(13) 0.068(15) C4 1 0.6884(4) 0.5149(6) 0.71448(14) 0.0464(11) H4 1 0.7651(4) 0.4930(6) 0.73529(14) 0.065(14) C5 1 0.5821(5) 0.6246(6) 0.73022(14) 0.0452(12) H5 1 0.5874(5) 0.6789(6) 0.76149(14) 0.044(11) C6 1 0.4679(4) 0.6550(5) 0.70019(13) 0.0375(10) H6 1 0.3969(4) 0.7320(5) 0.71095(13) 0.026(10) C7 1 0.3303(4) 0.6059(5) 0.62196(14) 0.0337(10) C8 1 0.5624(4) 0.3584(5) 0.58864(13) 0.0273(9) O5 1 0.4811(4) 0.0450(4) 0.47762(11) 0.0799(12) 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 K1 0.0522(5) 0.0033(5) 0.0070(4) 0.0307(4) -0.0018(5) 0.0367(5) O1 0.033(2) 0.019(2) -0.0014(14) 0.088(2) -0.015(2) 0.0356(14) O2 0.044(2) 0.022(2) -0.0043(12) 0.064(2) -0.0115(14) 0.0269(14) O3 0.058(2) -0.002(2) 0.0248(15) 0.042(2) -0.0031(14) 0.038(2) O4 0.035(2) -0.0099(14) 0.0040(13) 0.040(2) -0.0118(14) 0.043(2) C1 0.028(2) -0.002(2) 0.001(2) 0.029(2) 0.004(2) 0.027(2) C2 0.030(2) -0.005(2) 0.000(2) 0.028(2) 0.004(2) 0.023(2) C3 0.037(3) -0.002(2) -0.010(2) 0.035(2) 0.000(2) 0.044(2) C4 0.048(3) -0.005(3) -0.023(2) 0.049(3) 0.001(2) 0.043(2) C5 0.065(3) -0.017(3) -0.009(2) 0.048(3) -0.004(2) 0.023(2) C6 0.038(2) -0.001(2) 0.005(2) 0.042(3) -0.006(2) 0.032(2) C7 0.038(3) 0.008(2) -0.001(2) 0.034(2) -0.007(2) 0.029(2) C8 0.019(2) 0.008(2) 0.002(2) 0.032(2) 0.001(2) 0.031(2) O5 0.115(3) 0.037(2) -0.018(2) 0.064(3) -0.023(2) 0.061(2)