#------------------------------------------------------------------------------ #$Date: 2012-02-26 23:34:47 +0200 (Sun, 26 Feb 2012) $ #$Revision: 35909 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/00/28/7002885.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_7002885 loop_ _publ_author_name 'Rueff, Jean-Michel' 'Barrier, Nicolas' 'Boudin, Sophie' 'Dorcet, Vincent' 'Caignaert, Vincent' 'Boullay, Philippe' 'Hix, Gary B.' 'Jaffr\`es, Paul-Alain' _publ_section_title ; Remarkable thermal stability of Eu(4-phosphonobenzoate): structure investigations and luminescence properties ; _journal_issue 47 _journal_name_full 'Dalton Transactions' _journal_page_first 10614 _journal_page_last 10620 _journal_year 2009 _chemical_formula_structural EuPO3C6H4CO2 _chemical_formula_sum 'C7 H4 Eu O5 P' _chemical_formula_weight 351.04 _chemical_name_systematic ' ?' _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P -2ac -2n' _symmetry_space_group_name_H-M 'P n 21 a' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_formula_units_Z 4 _cell_length_a 20.3995(6) _cell_length_b 7.06565(9) _cell_length_c 5.45584(11) _cell_measurement_temperature 293 _cell_volume 786.38(3) _computing_molecular_graphics ATOMS/ORTEP _computing_structure_refinement FULLPROF _computing_structure_solution FOX _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 1.54059 _diffrn_source 'sealed X-ray tube' _diffrn_source_target Cu _pd_meas_2theta_range_inc 0.009204 _pd_meas_2theta_range_max 59.99390 _pd_meas_2theta_range_min 5.00000 _pd_meas_number_of_points 5976 _pd_meas_scan_method cont _pd_proc_2theta_range_inc 0.009204 _pd_proc_2theta_range_max 59.9854 _pd_proc_2theta_range_min 4.9915 _pd_proc_ls_background_function 'linear interpolation' _pd_proc_ls_pref_orient_corr no _pd_proc_ls_prof_R_factor 2.5108 _pd_proc_ls_prof_wR_expected 1.8397 _pd_proc_ls_prof_wR_factor 3.4455 _pd_proc_wavelength 1.540590 _pd_spec_mounting 'flat plate sample' _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _refine_ls_number_parameters 50 _refine_ls_number_reflns 160 _refine_ls_number_restraints 6 _refine_ls_R_I_factor 12.2435 _[local]_cod_data_source_file b913590c.txt _[local]_cod_data_source_block EuPO3C6H4COO _[local]_cod_cif_authors_sg_H-M 'P N 21 A' _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 7002885 #BEGIN Tags that were not found in dictionaries: _pd_proc_ls_prof_cr_factor 27.3873 _pd_proc_ls_prof_cwr_factor 18.5007 _pd_proc_ls_prof_cwr_expected 9.8780 _pd_proc_ls_prof_chi2 3.5078 _pd_proc_ls_prof_echi2 3.6564 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y+1/2,z+1/2 -x,y+1/2,-z x+1/2,y,-z+1/2 loop_ _atom_site_label _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 _atom_site_type_symbol Eu1 0.52752(16) 0.25000 0.1458(6) 0.00314(15) 1.00000 Uiso Eu+3 C1 0.3414(4) 0.262(4) 0.7393(16) 0.0176(15) 1.00000 Uiso C C2 0.2988(4) 0.221(2) 0.5420(11) 0.0176(15) 1.00000 Uiso C C3 0.2301(5) 0.234(5) 0.5758(14) 0.0176(15) 1.00000 Uiso C C4 0.2044(3) 0.2887(17) 0.803(2) 0.0176(15) 1.00000 Uiso C C5 0.2472(4) 0.3275(14) 0.9950(16) 0.0176(15) 1.00000 Uiso C C6 0.3149(4) 0.3148(16) 0.9689(11) 0.0176(15) 1.00000 Uiso C C7 0.1309(3) 0.2934(15) 0.8509(10) 0.0176(15) 1.00000 Uiso C O8 0.10575(16) 0.261(3) 0.6448(6) 0.0148(8) 1.00000 Uiso O O9 0.10465(19) 0.2745(17) 1.0556(7) 0.0148(8) 1.00000 Uiso O P10 0.43028(10) 0.2428(11) 0.6955(4) 0.0068(9) 1.00000 Uiso P O11 0.4568(4) 0.3945(7) 0.8515(12) 0.0148(8) 1.00000 Uiso O O12 0.45225(17) 0.263(2) 0.4231(7) 0.0148(8) 1.00000 Uiso O O13 0.4575(4) 0.0530(7) 0.7863(10) 0.0148(8) 1.00000 Uiso O H14 0.31960 0.17990 0.36040 0.02280 1.00000 Uiso H H15 0.19550 0.19970 0.42260 0.02280 1.00000 Uiso H H16 0.22970 0.37380 1.18530 0.02280 1.00000 Uiso H H17 0.34790 0.34670 1.12940 0.02280 1.00000 Uiso H loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source eu+3 23.74970 2.22258 20.37450 0.16394 11.85090 11.31100 3.26503 22.99660 0.75934 -7.71800 11.27600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.01700 0.00900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 p 6.43450 1.90670 4.17910 27.15700 1.78000 0.52600 1.49080 68.16450 1.11490 0.28300 0.43400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304 0.00000 0.00000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5