#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003724.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_2003724 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1252 _journal_page_last 1254 _publ_section_title ; Sodium Cyclododecylphosphonic Acid Monoethyl Ester Trihydrate ; _chemical_formula_sum 'C14 H34 Na1 O6 P1' _chemical_formula_structural 'Na^+^ , C14 H28 O3 P^-^ , 3H2O' _chemical_formula_weight 352.39 loop_ _symmetry_equiv_pos_as_xyz 'X,Y,Z' '1/2-X,1/2+Y,Z' 'X,-Y,1/2+Z' '1/2-X,1/2-Y,1/2+Z' '-X,-Y,-Z' '1/2+X,1/2-Y,-Z' '-X,Y,1/2-Z' '1/2+X,1/2+Y,1/2-Z' _symmetry_space_group_name_h-m 'P b c n' _cell_length_a 43.851(8) _cell_length_b 9.588(1) _cell_length_c 8.788(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3694(1) _cell_formula_units_z 8 _exptl_crystal_density_diffrn 1.27 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 16 _cell_measurement_theta_max 19 _exptl_absorpt_coefficient_mu 1.734 _cell_measurement_temperature 299 _exptl_crystal_description prism _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.05 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Enraf Nonius CAD-4' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4746 _exptl_absorpt_correction_T_max 0.8962 _diffrn_reflns_number 2801 _reflns_number_total 1770 _reflns_number_observed 1504 _reflns_observed_criterion >1.5\s(I) _diffrn_reflns_av_R_equivalents 0.084 _diffrn_reflns_theta_max 47.98 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 30 _diffrn_standards_decay_% 1.68 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.060 _refine_ls_wR_factor_obs 0.069 _refine_ls_goodness_of_fit_obs 2.518 _refine_ls_number_reflns 1504 _refine_ls_number_parameters 227 _refine_ls_hydrogen_treatment ; H atoms of CH~2~ groups were kept fixed at calculated positions, all other H atoms were taken from Fourier maps and refined with U fixed ; _refine_ls_weighting_scheme '4F~o~^2^/[\s^2^(F~o~^2^) + 0.0009F~o~^4^]' _refine_ls_shift/esd_max 0.092 _refine_diff_density_max 0.2887 _refine_diff_density_min -0.4650 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source IntTabIV _refine_ls_abs_structure_details ; ? ; ;CAD-4 Operations Manual (Enraf-Nonius, 1977) ; ;CAD-4 Operations Manual (Enraf-Nonius, 1977) ; ; by direct methods (SIR88; Burla et al., 1989) ; ; PLATON92 (Spek, 1990) and SCHAKAL92 (Keller, 1992) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na1 1 -0.2791(2) 0.2500 0.042(2) Na2 1 -0.1209(3) -0.2500 0.043(2) O21 0.99710(7) -0.3065(3) -0.0574(4) 0.042(2) O22 1.03039(7) -0.0811(3) 0.1594(4) 0.044(2) O23 1.03606(6) -0.4584(3) 0.1893(3) 0.046(2) P 1.07545(3) -0.2379(1) -0.1391(1) 0.0292(8) O1 1.05532(6) -0.1115(3) -0.1422(3) 0.031(2) O2 1.05985(6) -0.3687(3) -0.0869(4) 0.037(2) O3 1.08912(7) -0.2671(3) -0.3048(3) 0.038(2) C1 1.1091(1) -0.2060(4) -0.0257(5) 0.032(3) C2 1.1292(1) -0.0909(4) -0.0942(5) 0.038(3) C3 1.1512(1) -0.0235(5) 0.0166(6) 0.048(3) C4 1.1780(1) 0.0503(5) -0.0582(6) 0.060(4) C5 1.2013(1) -0.0471(6) -0.1264(6) 0.060(4) C6 1.2198(1) -0.1306(6) -0.0142(7) 0.063(4) C7 1.2363(1) -0.2577(6) -0.0795(7) 0.067(4) C8 1.2151(1) -0.3716(6) -0.1360(6) 0.064(4) C9 1.1966(1) -0.4431(6) -0.0134(6) 0.061(4) C10 1.1675(1) -0.5146(5) -0.0670(6) 0.054(3) C11 1.1425(1) -0.4138(5) -0.1157(6) 0.044(3) C12 1.1272(1) -0.3380(5) 0.0156(6) 0.040(3) C31 1.0787(1) -0.2039(5) -0.4392(6) 0.056(4) C32 1.0921(1) -0.2699(5) -0.5737(6) 0.053(4) H211 1.0184(9) -0.330(4) -0.067(5) 0.0760 H212 0.9874(9) -0.374(4) -0.092(5) 0.0760 H221 1.0410(8) -0.037(4) 0.218(5) 0.0760 H222 1.0392(8) -0.088(4) 0.090(5) 0.0760 H231 1.0457(8) -0.502(4) 0.236(5) 0.0760 H232 1.0473(9) -0.438(4) 0.114(5) 0.0760 H321 1.083(1) -0.234(4) -0.679(5) 0.0760 H322 1.0862(9) -0.348(5) -0.563(5) 0.0760 H323 1.1155(9) -0.262(4) -0.569(5) 0.0760 H11 1.1001 -0.1708 0.0641 0.0443 H21 1.1409 -0.1311 -0.1761 0.0490 H22 1.1163 -0.0208 -0.1354 0.0490 H31 1.1404 0.0438 0.0735 0.0672 H32 1.1591 -0.0933 0.0811 0.0672 H41 1.1707 0.1093 -0.1361 0.0737 H42 1.1881 0.1051 0.0176 0.0737 H51 1.1908 -0.1099 -0.1904 0.0795 H52 1.2151 0.0079 -0.1850 0.0795 H61 1.2347 -0.0704 0.0306 0.0826 H62 1.2064 -0.1628 0.0641 0.0826 H71 1.2483 -0.2260 -0.1633 0.0908 H72 1.2493 -0.2940 -0.0033 0.0908 H81 1.2013 -0.3316 -0.2056 0.0844 H82 1.2270 -0.4406 -0.1832 0.0844 H91 1.2088 -0.5115 0.0338 0.0816 H92 1.1907 -0.3745 0.0604 0.0816 H101 1.1726 -0.5710 -0.1512 0.0689 H102 1.1599 -0.5691 0.0135 0.0689 H111 1.1515 -0.3455 -0.1818 0.0569 H112 1.1277 -0.4648 -0.1702 0.0569 H121 1.1425 -0.3122 0.0861 0.0539 H122 1.1134 -0.4014 0.0613 0.0539 H311 1.0570 -0.2114 -0.4434 0.0739 H312 1.0842 -0.1079 -0.4392 0.0739 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 Na1 0.047(2) 0.0000 0.004(2) 0.032(1) 0.0000 0.050(2) Na2 0.052(2) 0.0000 0.006(2) 0.032(1) 0.0000 0.048(2) O21 0.036(2) 0.002(2) -0.002(2) 0.040(2) 0.003(2) 0.051(2) O22 0.056(2) 0.011(2) 0.010(2) 0.042(2) 0.010(2) 0.036(2) O23 0.046(2) -0.008(2) 0.005(2) 0.049(2) -0.017(2) 0.043(2) P 0.0320(7) 0.0028(6) 0.0007(6) 0.0349(8) -0.0022(6) 0.0223(8) O1 0.032(2) 0.010(1) 0.001(2) 0.035(2) 0.003(2) 0.026(2) O2 0.038(2) -0.006(2) -0.001(2) 0.035(2) -0.004(2) 0.038(2) O3 0.060(2) 0.026(2) 0.000(2) 0.071(2) 0.002(2) 0.013(2) C1 0.028(3) 0.001(2) 0.003(3) 0.036(3) -0.006(3) 0.032(3) C2 0.037(3) 0.002(3) 0.001(3) 0.041(3) -0.004(3) 0.035(3) C3 0.044(3) -0.010(3) -0.000(3) 0.062(4) -0.018(3) 0.041(3) C4 0.060(3) -0.019(3) -0.018(3) 0.057(3) -0.004(3) 0.063(4) C5 0.050(3) -0.023(3) -0.002(3) 0.093(4) 0.010(3) 0.047(4) C6 0.047(3) -0.011(3) -0.006(3) 0.099(4) -0.009(3) 0.053(4) C7 0.047(3) 0.000(4) 0.002(3) 0.106(5) -0.008(4) 0.059(4) C8 0.051(3) 0.008(3) 0.009(3) 0.091(4) -0.010(4) 0.057(4) C9 0.047(3) 0.021(3) -0.002(3) 0.084(4) 0.014(3) 0.057(4) C10 0.057(3) 0.014(3) -0.001(3) 0.051(3) 0.003(3) 0.054(4) C11 0.044(3) 0.007(3) -0.002(3) 0.041(3) -0.005(3) 0.048(4) C12 0.040(3) 0.001(3) -0.001(3) 0.047(3) 0.006(3) 0.034(3) C31 0.070(4) -0.005(3) 0.013(3) 0.061(4) 0.008(3) 0.040(4) C32 0.089(4) -0.001(3) 0.005(3) 0.057(4) -0.003(3) 0.030(3)