#------------------------------------------------------------------------------ #$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178377 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000218.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_4000218 loop_ _publ_author_name 'P. C. R. Soares-Santos' 'H.I.S. Nogueira' 'V. Felix' 'M.G.B. Drew' 'R. A. S  Ferreira' 'L. D. Carlos' 'T. Trindade' _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C18 H20 Eu N3 O13' _chemical_formula_weight 638.33 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 104.860(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.105(13) _cell_length_b 18.796(25) _cell_length_c 13.531(17) _cell_measurement_temperature 293(2) _cell_volume 2238(5) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Mar research image plate system' _diffrn_measurement_method ? _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 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0328 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 5766 _diffrn_reflns_theta_max 26.02 _diffrn_reflns_theta_min 1.90 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 2.877 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.524 _exptl_absorpt_correction_type 'Empirical,DIFABS(N.Walker and D. Stuart,Ac' _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.894 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264 _exptl_crystal_size_max '0.490x0.06x0.08 mm' _exptl_crystal_size_mid '0.280x0.04x0.07 mm' _exptl_crystal_size_min '0.180x0.02x0.06 mm' _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 352 _refine_ls_number_reflns 3243 _refine_ls_number_restraints 15 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all 0.0483 _refine_ls_R_factor_gt 0.0348 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+6.0222P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0906 _refine_ls_wR_factor_ref 0.0978 _reflns_number_gt 2629 _reflns_number_total 3243 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' tag value 'Monoclinc' was replaced with 'monoclinic' value. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+6.0222P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+6.0222P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M P21/c _cod_database_code 4000218 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu Eu 0.66429(3) 0.791560(13) 0.80736(2) 0.02531(14) Uani 1 d . . . N11 N 0.9498(6) 0.8170(3) 0.8896(4) 0.0383(13) Uani 1 d . . . C12 C 1.0419(7) 0.7605(4) 0.9034(5) 0.0357(15) Uani 1 d . . . C13 C 1.1979(8) 0.7660(4) 0.9439(6) 0.0470(18) Uani 1 d . . . C14 C 1.2599(9) 0.8324(5) 0.9685(6) 0.060(2) Uani 1 d . . . H14 H 1.3643 0.8381 0.9938 0.071 Uiso 1 calc R . . C15 C 1.1651(10) 0.8898(5) 0.9548(6) 0.061(2) Uani 1 d . . . H15 H 1.2048 0.9350 0.9719 0.073 Uiso 1 calc R . . C16 C 1.0102(9) 0.8810(4) 0.9158(6) 0.054(2) Uani 1 d . . . H16 H 0.9469 0.9206 0.9076 0.064 Uiso 1 calc R . . C17 C 0.9652(9) 0.6906(4) 0.8702(6) 0.0439(18) Uani 1 d . . . O131 O 1.2885(6) 0.7083(4) 0.9559(5) 0.0634(17) Uani 1 d D . . H131 H 1.225(10) 0.677(4) 0.939(9) 0.12(5) Uiso 1 d D . . O171 O 0.8260(5) 0.6907(2) 0.8291(4) 0.0395(11) Uani 1 d . . . O172 O 1.0483(6) 0.6356(3) 0.8836(4) 0.0549(14) Uani 1 d . . . N21 N 0.3776(6) 0.8150(3) 0.7366(4) 0.0328(12) Uani 1 d . . . C22 C 0.2875(7) 0.7576(3) 0.7150(5) 0.0315(14) Uani 1 d . . . C23 C 0.1288(8) 0.7636(4) 0.6735(6) 0.0449(18) Uani 1 d . . . C24 C 0.0685(8) 0.8307(4) 0.6553(6) 0.054(2) Uani 1 d . . . H24 H -0.0353 0.8368 0.6274 0.065 Uiso 1 calc R . . C25 C 0.1620(8) 0.8887(4) 0.6786(6) 0.054(2) Uani 1 d . . . H25 H 0.1218 0.9343 0.6677 0.065 Uiso 1 calc R . . C26 C 0.3151(8) 0.8793(4) 0.7181(6) 0.0452(18) Uani 1 d . . . H26 H 0.3774 0.9191 0.7324 0.054 Uiso 1 calc R . . C27 C 0.3637(7) 0.6869(3) 0.7400(5) 0.0301(14) Uani 1 d . . . O231 O 0.0386(6) 0.7069(3) 0.6534(5) 0.0569(15) Uani 1 d D . . H231 H 0.095(10) 0.672(4) 0.668(8) 0.10(4) Uiso 1 d D . . O272 O 0.2835(5) 0.6314(2) 0.7248(4) 0.0466(12) Uani 1 d . . . O271 O 0.5050(4) 0.6873(2) 0.7749(3) 0.0312(10) Uani 1 d . . . N31 N 0.6407(7) 0.8914(2) 0.4481(4) 0.0373(14) Uani 1 d D . . H31 H 0.608(7) 0.861(3) 0.396(3) 0.039(19) Uiso 1 d D . . C32 C 0.6551(7) 0.8646(3) 0.5429(5) 0.0279(14) Uani 1 d . . . C33 C 0.6867(7) 0.9120(3) 0.6260(5) 0.0329(15) Uani 1 d . . . C34 C 0.7057(9) 0.9845(3) 0.6026(6) 0.0458(18) Uani 1 d . . . H34 H 0.7259 1.0177 0.6553 0.055 Uiso 1 calc R . . C35 C 0.6954(10) 1.0068(4) 0.5059(6) 0.055(2) Uani 1 d . . . H35 H 0.7145 1.0541 0.4933 0.066 Uiso 1 calc R . . C36 C 0.6565(10) 0.9590(3) 0.4259(6) 0.053(2) Uani 1 d . . . H36 H 0.6419 0.9739 0.3585 0.064 Uiso 1 calc R . . C37 C 0.6484(7) 0.7859(3) 0.5497(5) 0.0291(15) Uani 1 d . . . O331 O 0.7000(5) 0.8924(2) 0.7189(4) 0.0377(11) Uani 1 d . . . O371 O 0.6494(5) 0.7577(2) 0.6346(3) 0.0334(10) Uani 1 d . . . O372 O 0.6470(5) 0.7505(2) 0.4707(3) 0.0327(10) Uani 1 d . . . O100 O 0.6368(6) 0.8929(2) 0.9077(4) 0.0444(12) Uani 1 d D . . H101 H 0.656(9) 0.890(3) 0.9702(10) 0.053 Uiso 1 d D . . H102 H 0.624(8) 0.9354(10) 0.895(4) 0.053 Uiso 1 d D . . O200 O 0.5422(7) 1.0241(2) 0.8350(5) 0.0598(14) Uani 1 d D . . H201 H 0.581(8) 1.057(2) 0.811(6) 0.072 Uiso 1 d D . . H202 H 0.471(6) 1.042(3) 0.853(6) 0.072 Uiso 1 d D . . O300 O 0.6829(6) 0.8941(2) 1.1131(4) 0.0509(13) Uani 1 d D . . H301 H 0.678(7) 0.8529(15) 1.132(5) 0.061 Uiso 1 d D . . H302 H 0.769(4) 0.907(3) 1.141(6) 0.061 Uiso 1 d D . . O400 O 0.9529(9) 0.5449(4) 0.7239(7) 0.110(3) Uani 1 d D . . H401 H 1.020(9) 0.515(4) 0.730(9) 0.132 Uiso 1 d D . . H402 H 0.987(11) 0.574(5) 0.770(7) 0.132 Uiso 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu 0.02658(19) 0.02538(17) 0.0237(3) 0.00058(11) 0.00601(17) 0.00106(11) N11 0.038(3) 0.041(3) 0.034(4) 0.004(2) 0.004(3) -0.003(2) C12 0.027(3) 0.053(4) 0.023(5) 0.001(3) -0.002(3) -0.001(3) C13 0.038(4) 0.077(5) 0.025(5) 0.001(4) 0.006(4) 0.003(3) C14 0.033(4) 0.096(7) 0.047(6) -0.007(5) 0.007(4) -0.015(4) C15 0.056(5) 0.071(5) 0.055(6) -0.008(4) 0.011(4) -0.025(4) C16 0.049(4) 0.052(4) 0.056(6) -0.004(4) 0.008(4) -0.011(3) C17 0.046(4) 0.045(4) 0.043(5) 0.009(3) 0.016(4) 0.012(3) O131 0.029(3) 0.094(5) 0.062(5) 0.007(3) 0.003(3) 0.018(3) O171 0.027(2) 0.047(3) 0.042(3) -0.001(2) 0.004(2) 0.0077(17) O172 0.044(3) 0.054(3) 0.063(4) 0.005(3) 0.007(3) 0.017(2) N21 0.028(3) 0.033(3) 0.037(4) 0.003(2) 0.007(3) 0.005(2) C22 0.027(3) 0.041(3) 0.026(4) 0.001(3) 0.005(3) 0.003(2) C23 0.038(4) 0.058(4) 0.041(5) 0.000(3) 0.015(4) -0.006(3) C24 0.030(4) 0.063(5) 0.065(6) 0.011(4) 0.006(4) 0.013(3) C25 0.048(4) 0.052(4) 0.060(6) 0.013(4) 0.009(4) 0.025(3) C26 0.046(4) 0.035(3) 0.051(5) 0.008(3) 0.008(4) 0.013(3) C27 0.037(4) 0.034(3) 0.017(4) -0.001(3) 0.001(3) -0.004(2) O231 0.035(3) 0.070(4) 0.063(5) -0.001(3) 0.009(3) -0.013(3) O272 0.040(3) 0.039(2) 0.062(4) -0.005(2) 0.015(3) -0.011(2) O271 0.027(2) 0.030(2) 0.033(3) 0.0052(18) 0.001(2) -0.0002(15) N31 0.063(4) 0.018(2) 0.030(4) -0.002(2) 0.010(3) -0.002(2) C32 0.031(3) 0.031(3) 0.023(4) 0.000(3) 0.010(3) -0.001(2) C33 0.030(3) 0.034(3) 0.039(5) 0.002(3) 0.015(3) -0.001(2) C34 0.071(5) 0.025(3) 0.040(6) -0.005(3) 0.011(4) -0.009(3) C35 0.094(6) 0.030(3) 0.041(6) -0.001(3) 0.017(5) -0.013(3) C36 0.092(6) 0.036(4) 0.029(5) 0.007(3) 0.010(4) -0.001(4) C37 0.027(3) 0.030(3) 0.031(5) 0.001(3) 0.008(3) 0.001(2) O331 0.057(3) 0.025(2) 0.029(3) -0.0010(18) 0.008(2) -0.0052(17) O371 0.052(3) 0.025(2) 0.025(3) 0.0015(18) 0.014(2) -0.0011(18) O372 0.046(3) 0.028(2) 0.026(3) -0.0021(18) 0.011(2) 0.0002(17) O100 0.076(4) 0.026(2) 0.032(3) 0.0026(19) 0.017(3) 0.009(2) O200 0.065(4) 0.034(3) 0.083(5) 0.008(3) 0.025(3) 0.008(2) O300 0.068(4) 0.036(3) 0.049(4) 0.004(2) 0.014(3) 0.003(2) O400 0.107(6) 0.061(4) 0.133(7) -0.018(4) -0.021(5) 0.014(4)