#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000246.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_4000246 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C3 H9 F N O5 P U' _[local]_cod_chemical_formula_sum_orig ' C3 H9 F1 N1 O5 P1 U1 ' _chemical_formula_moiety ' C3 H9 F1 N1 O5 P1 U1 ' _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 6.9288(3) _cell_length_b 8.1174(4) _cell_length_c 14.8505(9) _cell_angle_alpha 90 _cell_angle_beta 91.7173(19) _cell_angle_gamma 90 _cell_volume 834.9 _chemical_formula_weight 427.11 _cell_measurement_reflns_used 1807 _cell_measurement_theta_min 5 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' yellow ' _exptl_crystal_size_min 0.02 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_max 0.20 _exptl_crystal_density_diffrn 3.398 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 718.896 _exptl_absorpt_coefficient_mu 19.636 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.68 _exptl_absorpt_correction_T_max 0.68 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 3264 _reflns_number_total 1872 _diffrn_reflns_av_R_equivalents 0.04 _diffrn_measured_fraction_theta_max 0.986 _reflns_number_gt 1357 _diffrn_reflns_theta_min 5.14 _diffrn_reflns_theta_max 27.40 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _reflns_limit_h_min -8 _reflns_limit_h_max 8 _reflns_limit_k_min 0 _reflns_limit_k_max 10 _reflns_limit_l_min 0 _reflns_limit_l_max 19 _refine_diff_density_min -2.52 _refine_diff_density_max 4.36 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 1357 _refine_ls_number_parameters 110 _refine_ls_R_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.0924 _refine_ls_goodness_of_fit_ref 0.9392 _refine_ls_shift/su_max 0.000530 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 5.80 3.63 3.20 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _publ_section_references ; User-defined structure solution reference COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type U1 U 0.12491(8) 0.54155(6) 0.73509(4) 0.0072 1.0000 Uani P1 P -0.3803(5) 0.6551(4) 0.7933(3) 0.0114 1.0000 Uani F1 F 0.1848(13) 0.800(1) 0.7962(6) 0.0146 1.0000 Uani O1 O 0.1270(14) 0.4684(16) 0.8481(6) 0.0162 1.0000 Uani O4 O -0.1840(14) 0.6464(14) 0.7499(8) 0.0150 1.0000 Uani O2 O 0.1160(15) 0.6156(14) 0.6218(7) 0.0152 1.0000 Uani O3 O 0.4594(15) 0.5987(13) 0.7271(7) 0.0131 1.0000 Uani O5 O -0.0804(15) 0.3294(12) 0.6742(7) 0.0145 1.0000 Uani N1 N 0.1117(17) 0.0475(19) 0.0782(8) 0.0153 1.0000 Uani C1 C -0.381(2) 0.519(2) 0.8878(11) 0.0214 1.0000 Uani C2 C 0.022(2) 0.175(2) 0.016(1) 0.0179 1.0000 Uani C3 C 0.158(2) -0.107(2) 0.0295(9) 0.0145 1.0000 Uani H1 H -0.5076 0.5259 0.9159 0.0268 1.0000 Uiso H2 H -0.2760 0.5545 0.9313 0.0268 1.0000 Uiso H3 H -0.3551 0.4055 0.8666 0.0268 1.0000 Uiso H6 H -0.0142 0.2746 0.0526 0.0200 1.0000 Uiso H7 H 0.1153 0.2083 -0.0295 0.0200 1.0000 Uiso H8 H 0.2102 -0.1919 0.0741 0.0182 1.0000 Uiso H9 H 0.2578 -0.0854 -0.0154 0.0182 1.0000 Uiso H4 H 0.2330 0.0923 0.1062 0.0181 1.0000 Uiso H5 H 0.0192 0.0201 0.1266 0.0181 1.0000 Uiso _cod_database_code 4000246