#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003644.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_2003644 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1355 _journal_page_last 1356 _publ_section_title ; Triethylammonium Isopropyl[(Aminosulfonyl)(difluoro)methyl]phosphonate ; _chemical_formula_moiety 'C10 H25 F2 N2 O5 P1 S1' _chemical_formula_sum 'C10 H25 F2 N2 O5 P S' _[local]_cod_chemical_formula_sum_orig ' C10 H25 F2 N2 O5 P1 S1' _chemical_formula_weight 354.356 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 7.479(2) _cell_length_b 12.221(5) _cell_length_c 19.306(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1764.5(1.0) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.33 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 16 _cell_measurement_theta_min 20 _cell_measurement_theta_max 25 _exptl_absorpt_coefficient_mu 0.311 _cell_measurement_temperature 295 _exptl_crystal_description needle _exptl_crystal_size_max 0.57 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.18 _exptl_crystal_colour colorless _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method 'profile data from \q-2\q scans' _exptl_absorpt_correction_type 'none?' _exptl_absorpt_correction_t_min '0.92 (estimated)' _exptl_absorpt_correction_t_max '0.95 (estimated)' _diffrn_reflns_number 13199 _reflns_number_total 1810 _reflns_number_observed 1510 _reflns_observed_criterion I>3\s _diffrn_reflns_av_r_equivalents 0.024 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max +7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max +18 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time '60' _diffrn_standards_decay_% <4.6 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.034 _refine_ls_wR_factor_obs 0.056 _refine_ls_goodness_of_fit_obs 1.17 _refine_ls_number_reflns 1510 _refine_ls_number_parameters 191 _refine_ls_hydrogen_treatment 'fixed at idealized positions, atomic displace' _refine_ls_weighting_scheme 'w = 1/[\s^2^(F)+(0.04F)^2^]' _refine_ls_shift/esd_max 0.22 _refine_diff_density_max 0.2 _refine_diff_density_min -0.2 _refine_ls_extinction_method ? _refine_ls_extinction_coef '2.8E-7' _atom_type_scat_source 'MolEN (Fair, 1990)' _refine_ls_abs_structure_details ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S 0.4434(1) 0.20935(7) 0.39365(5) 0.0389(3) P 0.0815(1) 0.07652(7) 0.39647(4) 0.0319(1) F(1) 0.4150(3) -0.0016(2) 0.4048(1) 0.0546(6) F(2) 0.3296(3) 0.0919(2) 0.4948(1) 0.0456(5) O(1) 0.0867(3) 0.0643(2) 0.3202(1) 0.0452(6) O(2) -0.0204(3) 0.1665(2) 0.4299(1) 0.0384(6) O(3) 0.0316(4) -0.0394(2) 0.4281(1) 0.0450(6) O(4) 0.5057(4) 0.1837(3) 0.3262(1) 0.0637(8) O(5) 0.3208(4) 0.2977(2) 0.4045(2) 0.0581(8) N(1) 0.6060(4) 0.2255(3) 0.4436(2) 0.0458(8) N(2) 0.4797(5) 0.1206(3) 0.7456(2) 0.0557(9) C(1) 0.3197(4) 0.0892(3) 0.4240(2) 0.0322(8) C(2) -0.0240(6) -0.0533(3) 0.5005(2) 0.0518(10) C(3) 0.0605(9) -0.1570(5) 0.5253(3) 0.086(1) C(4) -0.2228(7) -0.0577(5) 0.5047(3) 0.081(1) C(5) 0.6568(7) 0.1653(5) 0.7694(3) 0.092(1) C(6) 0.7940(8) 0.0814(6) 0.7733(4) 0.123(3) C(7) 0.3348(7) 0.2079(5) 0.7486(4) 0.092(1) C(8) 0.2908(8) 0.2439(5) 0.8182(4) 0.098(3) C(9) 0.489(1) 0.0762(6) 0.6746(3) 0.096(1) C(10) 0.331(1) 0.0077(5) 0.6561(3) 0.104(3) H(N1A) 0.564 0.236 0.490 0.047 H(N1B) 0.679 0.161 0.443 0.047 H(2) 0.017 0.007 0.528 0.052 H(N2) 0.446 0.064 0.777 0.054 H(3A) 0.181 -0.145 0.535 0.086 H(3B) 0.043 -0.213 0.493 0.086 H(3C) 0.000 -0.178 0.569 0.086 H(4A) -0.260 -0.094 0.465 0.081 H(4B) -0.269 0.015 0.506 0.081 H(4C) -0.257 -0.096 0.545 0.081 H(5A) 0.697 0.217 0.735 0.092 H(5B) 0.643 0.201 0.812 0.092 H(6A) 0.752 0.022 0.801 0.123 H(6B) 0.811 0.055 0.728 0.123 H(6C) 0.899 0.110 0.793 0.123 H(7A) 0.380 0.272 0.724 0.092 H(7B) 0.232 0.183 0.725 0.092 H(8A) 0.372 0.295 0.834 0.098 H(8B) 0.288 0.180 0.847 0.098 H(8C) 0.172 0.274 0.817 0.098 H(9A) 0.595 0.031 0.671 0.096 H(9B) 0.499 0.134 0.643 0.096 H(10A) 0.224 0.046 0.667 0.104 H(10B) 0.333 -0.007 0.608 0.104 H(10C) 0.335 -0.059 0.681 0.104 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 S 0.0268(4) -0.0065(4) -0.0015(4) 0.0485(4) 0.0014(4) 0.0411(4) P 0.0249(3) -0.0023(4) -0.0023(4) 0.0357(4) -0.0059(4) 0.0352(4) F(1) 0.039(1) 0.015(1) -0.000(1) 0.044(1) -0.013(1) 0.081(1) F(2) 0.039(1) -0.003(1) -0.0076(9) 0.062(1) 0.000(1) 0.0353(9) O(1) 0.044(1) -0.007(1) -0.008(1) 0.056(1) -0.010(1) 0.036(1) O(2) 0.027(1) 0.002(1) -0.001(1) 0.042(1) -0.004(1) 0.046(1) O(3) 0.047(1) -0.009(1) 0.005(1) 0.037(1) -0.004(1) 0.051(1) O(4) 0.050(1) -0.025(2) 0.008(1) 0.101(2) -0.002(2) 0.040(1) O(5) 0.040(1) 0.001(1) -0.011(2) 0.043(1) 0.012(1) 0.091(2) N(1) 0.024(1) -0.000(1) -0.004(1) 0.064(2) -0.016(2) 0.049(2) N(2) 0.050(2) -0.002(2) 0.003(2) 0.059(2) 0.024(2) 0.058(2) C(1) 0.027(1) 0.006(1) -0.001(1) 0.037(2) -0.005(1) 0.032(1) C(2) 0.047(2) -0.008(2) 0.007(2) 0.051(2) 0.009(2) 0.058(2) C(3) 0.073(3) 0.009(3) -0.004(3) 0.084(3) 0.032(3) 0.102(3) C(4) 0.050(2) -0.006(3) 0.019(3) 0.081(3) 0.034(3) 0.112(4) C(5) 0.052(2) -0.021(3) -0.010(3) 0.117(4) 0.046(3) 0.107(4) C(6) 0.058(3) 0.002(4) 0.001(4) 0.167(5) 0.073(4) 0.142(5) C(7) 0.058(3) 0.020(3) 0.012(3) 0.096(4) 0.038(3) 0.125(4) C(8) 0.087(3) 0.022(4) 0.011(4) 0.098(4) 0.003(4) 0.109(4) C(9) 0.113(4) -0.007(5) 0.008(3) 0.123(4) 0.025(3) 0.053(2) C(10) 0.110(4) -0.016(5) -0.029(3) 0.126(5) 0.015(4) 0.074(3) _cod_database_code 2003644