#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/58/2005880.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005880 loop_ _publ_author_name 'Lis, T.' _publ_section_title ; Phosphonoacetic Acid (H~3~AP) and its Salts KH~2~AP.H~2~ O, (NH~4~)H~2~AP, LiH~2~AP, NaH~2~AP.2H~2~ O, K~2~HAP, (NH~4~)~2~HAP, Na~2~HAP.2H~2~ O, (NH~4~)~3~AP.2H~2~ O and Na~3~AP.10H~2~O ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 28 _journal_page_last 42 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C2 H5 O5 P' _chemical_formula_sum 'C2 H5 O5 P' _chemical_formula_weight 140.03 _chemical_name_systematic ; Phosphonoacetic acid ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 6.090(4) _cell_length_b 7.660(4) _cell_length_c 10.356(7) _cell_measurement_reflns_used 40 _cell_measurement_temperature 298(1) _cell_measurement_theta_max 16 _cell_measurement_theta_min 10 _cell_volume 483.1(5) _diffrn_ambient_temperature 298.0(10) _diffrn_measurement_device 'Kuma KM4 automatic diffractometer' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0164 _diffrn_reflns_av_sigmaI/netI 0.0203 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2760 _diffrn_reflns_theta_max 35 _diffrn_reflns_theta_min 2 _diffrn_standards_decay_% -12 _diffrn_standards_interval_count 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.496 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.925(3) _exptl_crystal_density_meas 1.91 _exptl_crystal_density_method 'flotation in CCl~4~/CHBr~2~CHBr~2~' _exptl_crystal_description 'thick plates' _exptl_crystal_F_000 288 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.41 _refine_diff_density_min -0.29 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack 0.43(8) _refine_ls_extinction_coef 0.042(6) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_all 1.127 _refine_ls_goodness_of_fit_obs 1.135 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 94 _refine_ls_number_reflns 2115 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0318 _refine_ls_R_factor_obs 0.0252 _refine_ls_shift/esd_max 0.12 _refine_ls_shift/esd_mean 0.011 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.045P)^2^+0.024P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0712 _refine_ls_wR_factor_obs 0.0680 _reflns_number_observed 1913 _reflns_number_total 2115 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file mu1260.cif _[local]_cod_data_source_block I _cod_database_code 2005880 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' 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 _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_type_symbol P 1 0.37923(4) 0.73391(3) 0.34282(2) 0.01603(7) Uani d P O1 1 0.5993(2) 0.76878(13) 0.27349(9) 0.0252(2) Uani d O O2 1 0.3667(2) 0.82885(12) 0.47410(8) 0.0276(2) Uani d O O3 1 0.3566(2) 0.54270(10) 0.36793(8) 0.0228(2) Uani d O O4 1 0.1625(2) 0.58018(11) 0.10264(8) 0.0279(2) Uani d O O5 1 0.1606(3) 0.84005(13) 0.01025(9) 0.0347(3) Uani d O C1 1 0.1625(2) 0.75046(14) 0.10712(10) 0.0194(2) Uani d C C2 1 0.1650(2) 0.82175(15) 0.24237(11) 0.0215(2) Uani d C H1 1 0.6043(38) 0.8537(38) 0.2377(25) 0.052(7) Uiso d H H2 1 0.3695(67) 0.9648(51) 0.4895(29) 0.113(14) Uiso d H H4 1 0.1522(43) 0.5425(36) 0.0155(21) 0.052(7) Uiso d H H21 1 0.0425(29) 0.8010(27) 0.2831(20) 0.026(5) Uiso d H H22 1 0.1922(32) 0.9500(31) 0.2386(18) 0.031(5) Uiso d H 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 P 0.02422(11) 0.01157(10) 0.01231(10) 0.00003(8) 0.00147(8) -0.00010(7) O1 0.0245(3) 0.0257(4) 0.0252(4) 0.0008(3) 0.0034(3) 0.0082(3) O2 0.0484(5) 0.0197(3) 0.0148(3) 0.0006(4) 0.0010(4) -0.0050(3) O3 0.0394(4) 0.0124(3) 0.0164(3) -0.0009(3) 0.0032(3) 0.0007(2) O4 0.0507(6) 0.0156(3) 0.0174(3) -0.0020(3) -0.0039(4) -0.0002(3) O5 0.0619(7) 0.0197(4) 0.0224(4) -0.0003(4) -0.0055(4) 0.0058(3) C1 0.0228(4) 0.0166(4) 0.0188(4) 0.0003(3) -0.0027(3) 0.0005(3) C2 0.0248(5) 0.0184(4) 0.0213(4) 0.0051(3) -0.0006(3) -0.0033(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O1 P O2 111.80(10) no O1 P O3 109.30(10) no O2 P O3 107.70(10) no O1 P C2 107.20(10) no O2 P C2 107.30(10) no O3 P C2 113.60(10) no C1 C2 P 114.20(10) no O4 C1 C2 113.30(10) no O5 C1 C2 124.3(2) no O5 C1 O4 122.3(2) no P O1 H1 114.6(18) ? P O2 H2 126.7(17) ? C1 O4 H4 109.7(16) ? C1 C2 H21 112.1(13) ? P C2 H21 105.8(12) ? C1 C2 H22 108.9(11) ? P C2 H22 105.7(11) ? H21 C2 H22 109.9(18) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag P O1 1.544(2) no P O2 1.544(2) no P O3 1.494(2) no P C2 1.799(2) no C1 C2 1.503(2) no O4 C1 1.305(2) no O5 C1 1.216(2) no O1 H1 0.75(3) no O2 H2 1.05(4) no O4 H4 0.95(2) no C2 H21 0.87(2) ? C2 H22 1.00(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O1 P C2 C1 56.3(2) no O2 P C2 C1 176.5(2) no O3 P C2 C1 -64.5(2) no O4 C1 C2 P 52.0(2) no O5 C1 C2 P -128.0(2) no _journal_paper_doi 10.1107/S0108270196009390