#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000154.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_4000154 loop_ _publ_author_name Serre,Christian 'Millange, Franck' 'Marrot, Jerome' 'Ferey, Gerard' _publ_section_title ; Hydrothermal Synthesis, Structure Determination, Thermal Behavior of New Three-dimensional Europium Terephtalates : MIL-51LT, HT and MIL-52 or Eu2n(OH)x(H2O)y(O2C-C6H4-CO2)z (n=III, III, II; x=4, 0, 0; y=2, 0, 0; z=1, 1, 2) ; _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm0211148 _journal_year 2002 _chemical_formula_sum 'C8 H8 Eu2 O8' _chemical_formula_weight 536.06 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 91.01(3) _cell_angle_beta 97.53(3) _cell_angle_gamma 91.03(3) _cell_formula_units_Z 1 _cell_length_a 3.6773(7) _cell_length_b 6.2569(13) _cell_length_c 11.969(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22 _cell_measurement_theta_min 18 _cell_volume 272.91(9) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method bisecting _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 0.0577 _diffrn_reflns_av_sigmaI/netI 0.1300 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4056 _diffrn_reflns_theta_max 44.99 _diffrn_reflns_theta_min 3.26 _diffrn_standards_decay_% 2 _diffrn_standards_interval_count 86 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 11.416 _exptl_absorpt_correction_T_max 0.8038 _exptl_absorpt_correction_T_min 0.3948 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Xtal3.2 ABSORB; Hall et al., 1992)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 3.262 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 246 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _refine_ls_extinction_coef 0.0036(19) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 83 _refine_ls_number_reflns 3925 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.005 _refine_ls_R_factor_all 0.1124 _refine_ls_R_factor_gt 0.0461 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0990 _refine_ls_wR_factor_ref 0.1183 _reflns_number_gt 2572 _reflns_number_total 3925 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' 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_original_sg_symbol_H-M P-1 _cod_database_code 4000154 #BEGIN Tags that were not found in dictionaries: _diffrn_standards_decay_corr_max 1.051 _diffrn_standards_decay_corr_min 0.946 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu Eu -0.22199(7) 0.75450(5) 0.06575(3) 0.00758(7) Uani 1 1 d . . . O1 O -0.2280(10) 1.1351(7) 0.0490(4) 0.0095(6) Uani 1 1 d . . . O2 O -0.2987(11) 0.5019(7) -0.0902(4) 0.0116(7) Uani 1 1 d . . . O3 O 0.3283(13) 0.9133(8) 0.1930(4) 0.0153(8) Uani 1 1 d . . . O4 O -0.0119(13) 0.6761(9) 0.2703(4) 0.0177(9) Uani 1 1 d . . . C1 C 0.3740(16) 0.9139(11) 0.3930(5) 0.0152(10) Uani 1 1 d . . . C2 C 0.5431(19) 1.1146(12) 0.4046(6) 0.0187(11) Uani 1 1 d . . . H2 H 0.5733 1.1922 0.3407 0.022 Uiso 1 1 calc R . . C3 C 0.2256(16) 0.8265(11) 0.2798(5) 0.0152(10) Uani 1 1 d . . . C4 C 0.3320(19) 0.7991(11) 0.4890(6) 0.0189(11) Uani 1 1 d . . . H4 H 0.2202 0.6642 0.4821 0.023 Uiso 1 1 calc R . . 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 0.00735(8) 0.00774(9) 0.00760(11) 0.00004(6) 0.00082(6) 0.00010(5) O1 0.0102(13) 0.0112(15) 0.0069(16) -0.0008(12) 0.0003(11) 0.0001(11) O2 0.0122(13) 0.0092(14) 0.0138(19) -0.0004(13) 0.0027(13) 0.0012(11) O3 0.0197(17) 0.0183(19) 0.0073(18) 0.0009(15) -0.0008(14) 0.0005(14) O4 0.0187(18) 0.026(2) 0.0080(18) -0.0040(17) 0.0025(14) -0.0054(16) C1 0.016(2) 0.021(3) 0.008(2) -0.004(2) -0.0008(17) 0.0006(18) C2 0.021(2) 0.023(3) 0.011(3) -0.002(2) 0.001(2) -0.002(2) C3 0.016(2) 0.021(3) 0.008(2) -0.0009(19) -0.0028(17) 0.0052(18) C4 0.026(3) 0.020(3) 0.010(2) -0.006(2) 0.001(2) -0.005(2) loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -3 3 1 3 0 3 0 5 4