#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003482.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_2003482 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 997 _journal_page_last 1001 _publ_section_title ; Tripotassium Phosphoglycolate Dihydrate and Tris(cyclohexylammonium) Phosphoglycolate Trihydrate ; _chemical_formula_moiety '3K 1+ , (C2 H2 O6 P) 3- , 2H2 O' _chemical_formula_sum 'C2 H6 K3 O8 P' _chemical_formula_weight 306.34 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.296(4) _cell_length_b 7.451(3) _cell_length_c 9.333(4) _cell_angle_alpha 87.77(5) _cell_angle_beta 79.45(5) _cell_angle_gamma 82.03(4) _cell_volume 493.9(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 2.060(3) _exptl_crystal_density_meas 2.02 _exptl_crystal_density_method 'flotation in C~2~H~4~Br~2~/CCl~4~' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 15 _cell_measurement_theta_min 11 _cell_measurement_theta_max 16 _exptl_absorpt_coefficient_mu 1.558 _cell_measurement_temperature 296(2) _exptl_crystal_description 'large thick plates' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_colour colorless _diffrn_measurement_device 'Syntex P2~1~ four-circle diffractometer' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type 'DIFABS (Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.953 _exptl_absorpt_correction_T_max 1.051 _diffrn_reflns_number 3002 _reflns_number_total 2902 _reflns_number_observed 2450 _reflns_observed_criterion >3sigma(I) _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_theta_max 30 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 2 _diffrn_standards_interval_count 50 _diffrn_standards_decay_% 6 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0263 _refine_ls_wR_factor_obs 0.0665 _refine_ls_goodness_of_fit_obs 1.082 _refine_ls_number_reflns 2367 _refine_ls_number_parameters 151 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.041P)^2^ + 0.11P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.12 _refine_diff_density_max 0.43 _refine_diff_density_min -0.53 _refine_ls_extinction_method none 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 'P' 'P' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1023 0.094 'K' 'K' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.2009 0.249 ##; XTL/XTLE Structure Determination System (Syntex, 1976) ##; ##; XTL/XTLE Structure Determination System (Syntex, 1976) ##; ##; XTL/XTLE Structure Determination System (Syntex, 1976) ##; 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 P 1 0.12694(5) 0.19370(5) 0.13494(4) 0.01533(9) O1 1 0.2440(2) 0.2249(2) -0.01413(13) 0.0236(3) O2 1 0.2468(2) 0.2756(2) 0.24396(12) 0.0233(3) O3 1 0.1222(2) -0.0044(2) 0.17585(15) 0.0267(3) O4 1 -0.0650(2) 0.3043(2) 0.15613(14) 0.0237(3) O5 1 0.4910(2) 0.2564(2) 0.43164(14) 0.0294(3) O6 1 0.2583(2) 0.2818(2) 0.62475(13) 0.0278(3) O7 1 0.6034(2) 0.2470(2) -0.01221(15) 0.0272(3) O8 1 0.7278(3) 0.2696(3) 0.63435(19) 0.0403(4) C2 1 0.1716(3) 0.2703(3) 0.3963(2) 0.0266(4) C1 1 0.3210(3) 0.2703(3) 0.4904(2) 0.0191(3) K1 1 0.58545(5) 0.50068(5) 0.20978(4) 0.02332(9) K2 1 0.05386(5) -0.35918(5) 0.16374(4) 0.02282(9) K3 1 0.29230(6) -0.03470(5) -0.22480(4) 0.02740(10) H2 1 0.0842(42) 0.3734(39) 0.4257(32) 0.049(8) H21 1 0.1260(37) 0.1455(36) 0.4156(28) 0.035(7) H7 1 0.6830(47) 0.1555(45) -0.0627(35) 0.058(9) H71 1 0.4910(43) 0.2365(36) -0.0072(28) 0.039(7) H8 1 0.6621(42) 0.2557(38) 0.5686(32) 0.042(7) H81 1 0.7480(41) 0.1556(41) 0.6752(31) 0.042(7) 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 P 0.0138(2) -0.00066(13) -0.00411(13) 0.0176(2) -0.00195(13) 0.0148(2) O1 0.0204(6) -0.0053(5) -0.0029(4) 0.0356(7) -0.0011(5) 0.0151(5) O2 0.0217(6) -0.0096(5) -0.0034(4) 0.0379(7) -0.0035(5) 0.0125(5) O3 0.0297(7) -0.0012(5) -0.0081(5) 0.0191(6) 0.0014(5) 0.0317(7) O4 0.0158(5) 0.0021(4) -0.0049(5) 0.0228(6) -0.0033(5) 0.0317(6) O5 0.0204(6) 0.0001(6) -0.0041(5) 0.0472(8) -0.0009(5) 0.0195(6) O6 0.0325(7) -0.0085(6) -0.0027(5) 0.0384(8) -0.0014(5) 0.0131(5) O7 0.0191(6) -0.0038(5) -0.0023(5) 0.0331(7) -0.0057(5) 0.0293(7) O8 0.0443(9) 0.0041(7) -0.0222(7) 0.0414(9) -0.0058(7) 0.0385(8) C2 0.0203(8) -0.0060(8) -0.0011(6) 0.0468(11) -0.0064(7) 0.0128(7) C1 0.0235(8) -0.0029(6) -0.0042(6) 0.0196(7) -0.0007(5) 0.0144(6) K1 0.0213(2) 0.00037(13) -0.00416(14) 0.0230(2) -0.00144(13) 0.0248(2) K2 0.0205(2) -0.00376(13) -0.00568(13) 0.0226(2) -0.00057(13) 0.0262(2) K3 0.0325(2) -0.00151(15) -0.0018(2) 0.0226(2) -0.00139(14) 0.0253(2) _cod_database_code 2003482