#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007207.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2007207 loop_ _publ_author_name 'Baggio, R.' 'Garland, M. T.' 'Perec, M.' _publ_section_title ; Triaquatris(\m-oxydiacetato)europium(III)lanthanum(III) Pentahydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 591 _journal_page_last 594 _journal_volume 54 _journal_year 1998 _chemical_formula_iupac '[EuLa(C4 H4 O5)3(H2 O)3] , 5H2 O' _chemical_formula_moiety 'La 3+, Eu 3+, 3(C4 H4 O5 2-), 8(H2 O)' _chemical_formula_sum 'C12 H28 Eu La O23' _chemical_formula_weight 831.2 _chemical_name_systematic ; Tri-aquo-tris-(oxydiacetate) (europium(III) lanthanum(III))-pentahydrate ; _space_group_IT_number 190 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall 'P -6c -2c' _symmetry_space_group_name_H-M 'P -6 2 c' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 2 _cell_length_a 9.2950(10) _cell_length_b 9.2950(10) _cell_length_c 17.689(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 7.5 _cell_volume 1323.5(3) _computing_cell_refinement P3/P4-PC _computing_data_collection 'P3/P4-PC (Siemens, 1991)' _computing_data_reduction 'XDISK in SHELXTL/PC (Sheldrick,1991)' _computing_molecular_graphics 'XP in SHELXTL/PC' _computing_publication_material ; CIFTAB (Sheldrick, 1993), PARST (Nardelli, 1983). Literature search: CSD (Allen et al., 1983) ; _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Siemens R3m' _diffrn_measurement_method \w/2\q _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 0.019 _diffrn_reflns_av_sigmaI/netI 0.025 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1672 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 2.30 _diffrn_standards_decay_% <2 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 4.04 _exptl_absorpt_correction_T_max 0.48 _exptl_absorpt_correction_T_min 0.40 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(XEMP; Sheldrick, 1991)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.09 _exptl_crystal_density_meas not_measured _exptl_crystal_description Polyhedron _exptl_crystal_F_000 808 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.46 _refine_diff_density_min -0.95 _refine_ls_abs_structure_details 'Flack (1983) parameter = 0.00(4)' _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.09 _refine_ls_goodness_of_fit_obs 1.11 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 808 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.09 _refine_ls_restrained_S_obs 1.11 _refine_ls_R_factor_all 0.0267 _refine_ls_R_factor_obs 0.023 _refine_ls_shift/esd_max -0.006 _refine_ls_shift/esd_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ' w = 1/[\s^2^(Fo^2^)+(0.039P)^2^+1.975P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.065 _refine_ls_wR_factor_obs 0.0632 _reflns_number_observed 740 _reflns_number_total 808 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file bk1364.cif _[local]_cod_data_source_block LaEuODA _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2007207 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x, y, -z+1/2' '-y, x-y, -z+1/2' '-x+y, -x, -z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, z+1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 La 0.0140(2) 0.0140(2) 0.0070(3) 0.00701(11) 0.000 0.000 Eu 0.0132(2) 0.0132(2) 0.0098(3) 0.00658(10) 0.000 0.000 C1 0.024(2) 0.024(5) 0.021(2) 0.010(4) -0.005(2) 0.000(4) C2 0.033(4) 0.060(5) 0.041(4) 0.029(4) -0.025(4) -0.035(4) O1 0.038(3) 0.039(3) 0.030(2) 0.020(2) -0.024(2) -0.018(2) O2 0.025(2) 0.038(2) 0.028(2) 0.017(2) -0.013(2) -0.014(2) O3 0.021(3) 0.034(4) 0.029(4) 0.017(2) -0.0077(14) -0.015(3) O1W 0.030(4) 0.035(4) 0.055(5) 0.000(3) 0.000 0.000 O2WA 0.10(2) 0.24(4) 0.066(8) 0.042(13) 0.000 0.000 O2WB 0.048(11) 0.15(3) 0.126(12) 0.027(11) 0.000 0.000 O3W 0.039(7) 0.100(10) 0.168(12) 0.017(8) -0.008(8) 0.089(9) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol La 0.6667 0.3333 0.2500 0.0117(2) Uani d S 1 La Eu 0.0000 0.0000 0.0000 0.0121(2) Uani d S 1 Eu C1 0.3444(7) 0.1842(16) 0.1050(3) 0.0242(15) Uani d . 1 C C2 0.3972(9) 0.0916(10) 0.0531(4) 0.042(2) Uani d . 1 C H22A 0.4270(9) 0.0254(10) 0.0828(4) 0.080 Uiso d R 1 H H22B 0.4910(9) 0.1673(10) 0.0244(4) 0.080 Uiso d R 1 H O1 0.4416(6) 0.2683(6) 0.1557(2) 0.0351(12) Uani d . 1 O O2 0.2062(5) 0.1727(6) 0.0932(3) 0.0293(10) Uani d . 1 O O3 0.2677(7) 0.0000 0.0000 0.027(2) Uani d S 1 O O1W 0.4485(9) 0.0084(9) 0.2500 0.047(2) Uani d S 1 O O2WA 0.091(5) -0.099(6) 0.2500 0.156(8) Uani d SP 0.50 O O2WB 0.129(4) -0.163(5) 0.2500 0.117(7) Uani d SP 0.50 O O3W 0.2210(10) -0.2820(10) 0.1360(10) 0.109(6) Uani d P 0.33 O loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 La O1 2_655 5_655 83.6(2) n O1 La O1 2_655 6_665 136.23(8) n O1 La O1 5_655 6_665 80.4(2) n O1 La O1 2_655 3_665 80.4(2) n O1 La O1 5_655 3_665 136.23(8) n O1 La O1 6_665 3_665 83.6(2) n O1 La O1 2_655 . 80.4(2) y O1 La O1 5_655 . 136.23(8) y O1 La O1 6_665 . 136.23(8) n O1 La O1 3_665 . 80.4(2) n O1 La O1 2_655 4 136.23(9) n O1 La O1 5_655 4 80.4(2) n O1 La O1 6_665 4 80.4(2) n O1 La O1 3_665 4 136.23(8) n O1 La O1 . 4 83.6(2) y O1 La O1W 2_655 2_655 69.9(2) n O1 La O1W 5_655 2_655 69.9(2) n O1 La O1W 6_665 2_655 66.4(2) n O1 La O1W 3_665 2_655 66.4(2) n O1 La O1W . 2_655 138.14(12) n O1 La O1W 4 2_655 138.14(12) n O1 La O1W 2_655 . 66.4(2) y O1 La O1W 5_655 . 66.4(2) n O1 La O1W 6_665 . 138.14(12) y O1 La O1W 3_665 . 138.14(12) n O1 La O1W . . 69.9(2) y O1 La O1W 4 . 69.9(2) n O1W La O1W 2_655 . 120.0 n O1 La O1W 2_655 3_665 138.14(12) n O1 La O1W 5_655 3_665 138.14(12) n O1 La O1W 6_665 3_665 69.9(2) n O1 La O1W 3_665 3_665 69.9(2) n O1 La O1W . 3_665 66.4(2) n O1 La O1W 4 3_665 66.4(2) n O1W La O1W 2_655 3_665 120.000(2) n O1W La O1W . 3_665 120.000(2) y O2 Eu O2 . 9 149.1(2) y O2 Eu O2 . 8 125.4(2) y O2 Eu O2 9 8 78.9(2) n O2 Eu O2 . 7 87.0(2) y O2 Eu O2 9 7 78.9(2) n O2 Eu O2 8 7 78.9(2) n O2 Eu O2 . 2 78.9(2) y O2 Eu O2 9 2 87.0(2) n O2 Eu O2 8 2 149.1(2) n O2 Eu O2 7 2 125.4(2) n O2 Eu O2 . 3 78.9(2) n O2 Eu O2 9 3 125.4(2) n O2 Eu O2 8 3 87.0(2) n O2 Eu O2 7 3 149.1(2) n O2 Eu O2 2 3 78.9(2) n O2 Eu O3 . 3 136.52(12) y O2 Eu O3 9 3 62.68(10) n O2 Eu O3 8 3 74.54(10) n O2 Eu O3 7 3 136.52(12) n O2 Eu O3 2 3 74.54(11) n O2 Eu O3 3 3 62.68(10) n O2 Eu O3 . 2 74.54(10) y O2 Eu O3 9 2 74.54(11) n O2 Eu O3 8 2 136.52(12) n O2 Eu O3 7 2 62.68(10) n O2 Eu O3 2 2 62.68(10) n O2 Eu O3 3 2 136.52(12) n O3 Eu O3 3 2 120.0 y O2 Eu O3 . . 62.68(10) y O2 Eu O3 9 . 136.52(12) n O2 Eu O3 8 . 62.68(10) n O2 Eu O3 7 . 74.54(10) n O2 Eu O3 2 . 136.52(12) n O2 Eu O3 3 . 74.54(10) n O3 Eu O3 3 . 120.0 n O3 Eu O3 2 . 120.0 n O1 C1 O2 . . 124.7(10) y O1 C1 C2 . . 117.5(7) y O2 C1 C2 . . 117.7(6) y O3 C2 C1 . . 109.0(5) y C1 O1 La . . 153.6(7) n C1 O2 Eu . . 127.4(6) n C2 O3 C2 . 8 113.9(7) y C2 O3 Eu . . 123.1(3) n C2 O3 Eu 8 . 123.1(3) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag La O1 2_655 2.502(4) n La O1 5_655 2.502(4) n La O1 6_665 2.502(4) n La O1 3_665 2.502(4) n La O1 . 2.502(4) y La O1 4 2.502(4) n La O1W 2_655 2.667(7) n La O1W . 2.667(7) y La O1W 3_665 2.667(7) n Eu O2 . 2.427(4) y Eu O2 9 2.427(4) n Eu O2 8 2.427(4) n Eu O2 7 2.427(4) n Eu O2 2 2.427(4) n Eu O2 3 2.427(4) n Eu O3 3 2.488(6) n Eu O3 2 2.488(6) n Eu O3 . 2.488(6) y C1 O1 . 1.235(8) y C1 O2 . 1.252(9) y C1 C2 . 1.499(13) y C2 O3 . 1.426(7) y O3 C2 8 1.426(7) y O2WA O2WB . 0.83(8) n loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C2 O3 . . 178.7(7) n O2 C1 C2 O3 . . -2.3(11) n O2 C1 O1 La . . 151.1(9) n C2 C1 O1 La . . -30.0(16) n O1 La O1 C1 2_655 . 26.1(11) n O1 La O1 C1 5_655 . -44.0(10) n O1 La O1 C1 6_665 . 178.1(10) n O1 La O1 C1 3_665 . 107.9(10) n O1 La O1 C1 4 . -113.0(10) n O1W La O1 C1 2_655 . 70.7(11) n O1W La O1 C1 . . -42.1(10) n O1W La O1 C1 3_665 . -180.0(11) n O1 C1 O2 Eu . . -176.3(7) n C2 C1 O2 Eu . . 4.8(12) n O2 Eu O2 C1 9 . -140.3(7) n O2 Eu O2 C1 8 . -3.7(6) n O2 Eu O2 C1 7 . -77.9(7) n O2 Eu O2 C1 2 . 155.2(7) n O2 Eu O2 C1 3 . 74.5(7) n O3 Eu O2 C1 3 . 102.1(7) n O3 Eu O2 C1 2 . -140.3(7) n O3 Eu O2 C1 . . -3.7(6) n C1 C2 O3 C2 . 8 179.2(8) n C1 C2 O3 Eu . . -0.8(8) n O2 Eu O3 C2 . . 2.0(4) n O2 Eu O3 C2 9 . 151.2(4) n O2 Eu O3 C2 8 . -178.0(4) n O2 Eu O3 C2 7 . 96.7(4) n O2 Eu O3 C2 2 . -28.8(4) n O2 Eu O3 C2 3 . -83.3(4) n O3 Eu O3 C2 3 . -128.1(4) n O3 Eu O3 C2 2 . 51.9(4) n O2 Eu O3 C2 . 8 -178.0(4) n O2 Eu O3 C2 9 8 -28.8(4) n O2 Eu O3 C2 8 8 2.0(4) n O2 Eu O3 C2 7 8 -83.3(4) n O2 Eu O3 C2 2 8 151.2(4) n O2 Eu O3 C2 3 8 96.7(4) n O3 Eu O3 C2 3 8 51.9(4) n O3 Eu O3 C2 2 8 -128.1(4) n