#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000248.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_4000248 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_moiety ' C16 H24 F4 N2 O15 P2 U3 ' _chemical_formula_sum 'C16 H24 F4 N2 O15 P2 U3' _chemical_formula_weight 1336.40 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c m ' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.7796(1) _cell_length_b 17.2821(4) _cell_length_c 24.6754(6) _cell_measurement_reflns_used 3557 _cell_measurement_temperature 150 _cell_measurement_theta_max 27 _cell_measurement_theta_min 5 _cell_volume 2891.1 _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.03 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 6461 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 5.26 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 16.969 _exptl_absorpt_correction_T_max 0.26 _exptl_absorpt_correction_T_min 0.18 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour ' yellow ' _exptl_crystal_density_diffrn 3.070 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description ' plate ' _exptl_crystal_F_000 2260.287 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.43 _refine_diff_density_min -1.43 _refine_ls_goodness_of_fit_ref 0.9126 _refine_ls_number_parameters 201 _refine_ls_number_reflns 2153 _refine_ls_R_factor_gt 0.0252 _refine_ls_shift/su_max 0.000843 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 4.17 5.17 1.95 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0589 _reflns_limit_h_max 8 _reflns_limit_h_min 0 _reflns_limit_k_max 22 _reflns_limit_k_min 0 _reflns_limit_l_max 32 _reflns_limit_l_min 0 _reflns_number_gt 2153 _reflns_number_total 3342 _reflns_threshold_expression >3.00\s(I) _[local]_cod_chemical_formula_sum_orig ' C16 H24 F4 N2 O15 P2 U3 ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000248 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,z x,-y+1/2,-z x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 -x,-y,z+1/2 x,y,-z+1/2 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 0.08796(4) 0.716751(17) 0.33042(1) 0.0064 1.0000 Uani U2 U -0.08929(7) 0.7500 0.5000 0.0063 1.0000 Uani P1 P -0.4089(3) 0.68682(12) 0.38783(7) 0.0096 1.0000 Uani F3 F -0.094(1) 0.7353(4) 0.2500 0.0141 1.0000 Uani F2 F 0.2789(11) 0.7382(4) 0.2500 0.0170 1.0000 Uani F1 F 0.0443(7) 0.7001(3) 0.42115(17) 0.0149 1.0000 Uani O2 O 0.0609(9) 0.8181(3) 0.3392(2) 0.0172 1.0000 Uani O1 O 0.1131(9) 0.6161(4) 0.3171(2) 0.0155 1.0000 Uani O3 O -0.2473(9) 0.6935(4) 0.3442(2) 0.0163 1.0000 Uani O5 O -0.083(1) 0.6549(4) 0.5257(2) 0.0197 1.0000 Uani O7 O 0.2766(14) 0.7500 0.5000 0.0231 1.0000 Uani O4 O 0.3986(9) 0.7205(3) 0.3649(2) 0.0134 1.0000 Uani O6 O -0.3558(8) 0.7267(3) 0.4409(2) 0.0137 1.0000 Uani O9 O 0.6335(15) 0.5985(7) 0.2500 0.0325 1.0000 Uani O8 O 0.142(3) 0.9751(13) 0.2500 0.1747 1.0000 Uani N1 N -0.2983(16) 0.9950(6) 0.2500 0.0156 1.0000 Uani N2 N -0.4117(16) 0.8347(6) 0.2500 0.0209 1.0000 Uani C1 C -0.4428(13) 0.5861(5) 0.4032(3) 0.0159 1.0000 Uani C6 C -0.6211(14) 0.5599(5) 0.4264(4) 0.0167 1.0000 Uani C2 C -0.2912(15) 0.5329(6) 0.3969(4) 0.0236 1.0000 Uani C8 C -0.431(2) 0.8823(6) 0.2002(4) 0.0360 1.0000 Uani C4 C -0.492(2) 0.4327(6) 0.4342(4) 0.0317 1.0000 Uani C7 C -0.284(2) 0.9464(6) 0.1996(4) 0.0353 1.0000 Uani C5 C -0.6443(16) 0.4846(6) 0.4419(4) 0.0266 1.0000 Uani C3 C -0.3165(19) 0.4559(7) 0.4126(4) 0.0329 1.0000 Uani H6 H 0.3574 0.7656 0.5249 0.0500 1.0000 Uiso H7 H -0.2038 1.0433 0.2500 0.0188 1.0000 Uiso H8 H -0.4194 1.0151 0.2500 0.0188 1.0000 Uiso H5 H -0.7323 0.5974 0.4317 0.0202 1.0000 Uiso H1 H -0.1628 0.5495 0.3809 0.0283 1.0000 Uiso H3 H -0.5108 0.3773 0.4445 0.0384 1.0000 Uiso H4 H -0.7711 0.4671 0.4586 0.0314 1.0000 Uiso H2 H -0.2077 0.4184 0.4083 0.0399 1.0000 Uiso H14 H -0.5005 0.8070 0.2500 0.0500 1.0000 Uiso H13 H -0.3070 0.8125 0.2500 0.0500 1.0000 Uiso H11 H -0.5676 0.9048 0.1987 0.0430 1.0000 Uiso H12 H -0.4104 0.8487 0.1676 0.0430 1.0000 Uiso H9 H -0.3082 0.9800 0.1673 0.0425 1.0000 Uiso H10 H -0.1486 0.9237 0.1974 0.0425 1.0000 Uiso