#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/66/2216664.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_2216664 loop_ _publ_author_name 'Qin He' 'Bao-Jun Huang' _publ_section_title ; Poly[di-\m~4~-benzene-1,4-dicarboxylato-\m~6~-succinato-dieuropium(III)] ; _journal_coeditor_code NC2067 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2922 _journal_page_last m2922 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac '[Eu2 (C4 H4 O4) (C8 H4 O4)2]' _chemical_formula_moiety 'C10 H6 Eu O6' _chemical_formula_sum 'C10 H6 Eu O6' _chemical_formula_weight 374.11 _chemical_name_systematic ; Poly[di-\m~4~-benzene-1,4-dicarboxylato-\m~6~-succinato-dieuropium(III)] ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 13.9501(3) _cell_length_b 6.86960(10) _cell_length_c 21.8409(4) _cell_measurement_reflns_used 124 _cell_measurement_temperature 292(2) _cell_measurement_theta_max 26.7 _cell_measurement_theta_min 3.3 _cell_volume 2093.05(7) _computing_cell_refinement 'SMART (Bruker, 1998)' _computing_data_collection 'SMART (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_molecular_graphics 'SHELXTL (Bruker, 1998)' _computing_publication_material 'SHELXTL (Bruker, 1998)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 292(2) _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Bruker SMART CCD area-detector' _diffrn_measurement_method '\f and \w scans' _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 0.0203 _diffrn_reflns_av_sigmaI/netI 0.0181 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 11756 _diffrn_reflns_theta_full 27.96 _diffrn_reflns_theta_max 27.96 _diffrn_reflns_theta_min 1.86 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.006 _exptl_absorpt_correction_T_max 0.415 _exptl_absorpt_correction_T_min 0.232 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.374 _exptl_crystal_density_method 'not measured' _exptl_crystal_description column _exptl_crystal_F_000 1416 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.732 _refine_diff_density_min -0.457 _refine_ls_extinction_coef 0.00043(4) _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 1.104 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 155 _refine_ls_number_reflns 2458 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.104 _refine_ls_R_factor_all 0.0207 _refine_ls_R_factor_gt 0.0159 _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+0.8889P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0389 _refine_ls_wR_factor_ref 0.0397 _reflns_number_gt 2083 _reflns_number_total 2458 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file nc2067.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M Pbca _cod_database_code 2216664 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Eu Eu 0.831538(8) 1.019333(16) 0.445256(5) 0.01307(5) Uani d . 1 O O1 0.86262(14) 1.0402(3) 0.55012(7) 0.0207(4) Uani d . 1 O O2 1.00832(12) 0.9242(3) 0.56773(7) 0.0218(4) Uani d . 1 C C1 0.92483(18) 0.9674(3) 0.58479(10) 0.0156(5) Uani d . 1 C C2 0.89791(18) 0.9259(3) 0.65008(10) 0.0175(5) Uani d . 1 C C3 0.8072(2) 0.9723(4) 0.67128(12) 0.0257(6) Uani d . 1 H H3A 0.7629 1.0296 0.6450 0.031 Uiso calc R 1 C C4 0.7821(2) 0.9335(4) 0.73152(11) 0.0278(6) Uani d . 1 H H4A 0.7210 0.9645 0.7455 0.033 Uiso calc R 1 C C5 0.84800(18) 0.8486(4) 0.77108(11) 0.0216(5) Uani d . 1 C C6 0.82002(19) 0.7999(4) 0.83558(11) 0.0231(6) Uani d . 1 C C7 0.9384(2) 0.8024(4) 0.74985(11) 0.0291(6) Uani d . 1 H H7A 0.9828 0.7457 0.7762 0.035 Uiso calc R 1 C C8 0.96347(19) 0.8400(4) 0.68955(11) 0.0280(6) Uani d . 1 H H8A 1.0244 0.8076 0.6755 0.034 Uiso calc R 1 O O3 0.74136(14) 0.8621(3) 0.85578(8) 0.0294(4) Uani d . 1 O O4 0.87738(14) 0.6966(3) 0.86622(8) 0.0312(4) Uani d . 1 O O5 0.66579(12) 0.8740(3) 0.45395(8) 0.0238(4) Uani d . 1 O O6 0.67471(12) 1.1767(2) 0.48308(8) 0.0202(4) Uani d . 1 C C9 0.6250(2) 1.0308(4) 0.46890(13) 0.0231(6) Uani d . 1 C C10 0.5164(2) 1.0421(4) 0.46964(14) 0.0297(6) Uani d . 1 H H10A 0.4897 0.9678 0.4359 0.036 Uiso calc R 1 H H10B 0.4955 1.1762 0.4658 0.036 Uiso calc R 1 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 Eu 0.01286(8) 0.01546(8) 0.01090(7) -0.00057(4) 0.00000(4) -0.00124(4) O1 0.0211(10) 0.0280(10) 0.0130(9) 0.0020(7) -0.0006(7) 0.0010(7) O2 0.0158(10) 0.0323(10) 0.0173(9) -0.0014(8) 0.0043(7) 0.0021(7) C1 0.0182(13) 0.0162(12) 0.0124(12) -0.0030(9) 0.0015(10) -0.0021(9) C2 0.0196(14) 0.0214(12) 0.0117(11) 0.0003(10) 0.0022(10) 0.0024(9) C3 0.0244(15) 0.0341(15) 0.0185(14) 0.0086(11) 0.0028(11) 0.0071(11) C4 0.0251(16) 0.0375(16) 0.0209(14) 0.0081(12) 0.0121(12) 0.0045(12) C5 0.0276(16) 0.0229(13) 0.0142(12) 0.0001(10) 0.0062(11) 0.0017(10) C6 0.0351(17) 0.0198(13) 0.0143(12) -0.0047(11) 0.0056(11) 0.0016(10) C7 0.0276(17) 0.0413(17) 0.0184(13) 0.0056(12) 0.0006(12) 0.0100(11) C8 0.0221(15) 0.0420(17) 0.0200(14) 0.0070(12) 0.0062(12) 0.0070(11) O3 0.0317(12) 0.0397(12) 0.0170(9) 0.0004(9) 0.0092(8) -0.0031(8) O4 0.0408(12) 0.0309(11) 0.0219(10) 0.0037(9) 0.0076(9) 0.0101(8) O5 0.0181(10) 0.0145(9) 0.0388(11) 0.0010(7) 0.0061(8) -0.0017(7) O6 0.0201(10) 0.0166(9) 0.0241(9) -0.0026(7) 0.0017(7) -0.0017(7) C9 0.0180(14) 0.0218(14) 0.0295(14) -0.0010(10) 0.0096(12) 0.0012(11) C10 0.0326(18) 0.0235(14) 0.0331(16) 0.0028(12) 0.0012(13) 0.0018(12) 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 Eu O1 . 2.3355(16) yes Eu O2 5_776 2.2851(17) yes Eu O3 2_674 2.3486(17) yes Eu O4 7_575 2.3642(17) yes Eu O5 8_765 2.4440(18) yes Eu O5 . 2.5257(17) yes Eu O6 8_755 2.4958(17) yes Eu O6 . 2.5764(16) yes Eu Eu 8_755 4.11984(14) ? O1 C1 . 1.256(3) ? O2 C1 . 1.258(3) ? C1 C2 . 1.502(3) ? C2 C3 . 1.385(4) ? C2 C8 . 1.388(3) ? C3 C4 . 1.387(4) ? C3 H3A . 0.9300 ? C4 C5 . 1.390(3) ? C4 H4A . 0.9300 ? C5 C7 . 1.381(3) ? C5 C6 . 1.499(3) ? C6 O3 . 1.258(3) ? C6 O4 . 1.261(3) ? C7 C8 . 1.387(3) ? C7 H7A . 0.9300 ? C8 H8A . 0.9300 ? O5 C9 . 1.262(3) ? O6 C9 . 1.258(3) ? C9 C10 . 1.517(4) ? C10 C10 5_676 1.517(6) ? C10 H10A . 0.9700 ? C10 H10B . 0.9700 ? 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 O2 Eu O1 5_776 . 85.98(6) O2 Eu O3 5_776 2_674 105.14(6) O1 Eu O3 . 2_674 151.06(6) O2 Eu O4 5_776 7_575 75.60(6) O1 Eu O4 . 7_575 134.78(6) O3 Eu O4 2_674 7_575 74.16(7) O2 Eu O5 5_776 8_765 79.96(6) O1 Eu O5 . 8_765 81.94(6) O4 Eu O5 7_575 8_765 132.70(6) O2 Eu O6 5_776 8_755 103.61(6) O3 Eu O6 2_674 8_755 125.96(6) O4 Eu O6 7_575 8_755 70.09(6) O3 Eu O5 2_674 . 78.65(6) O5 Eu O5 8_765 . 113.72(5) O1 Eu O6 . . 79.48(6) O5 Eu O6 8_765 . 64.51(5) O6 Eu O6 8_755 . 105.07(5) O1 C1 O2 . . 123.7(2) O1 C1 C2 . . 118.4(2) O2 C1 C2 . . 117.9(2) C3 C2 C8 . . 119.5(2) C3 C2 C1 . . 120.1(2) C8 C2 C1 . . 120.4(2) C2 C3 C4 . . 120.2(2) C2 C3 H3A . . 119.9 C4 C3 H3A . . 119.9 C3 C4 C5 . . 120.3(2) C3 C4 H4A . . 119.9 C5 C4 H4A . . 119.9 C7 C5 C4 . . 119.5(2) C7 C5 C6 . . 120.1(2) C4 C5 C6 . . 120.4(2) O3 C6 O4 . . 124.0(2) O3 C6 C5 . . 118.7(2) O4 C6 C5 . . 117.3(2) C5 C6 Eu . 7_576 146.06(16) C5 C7 C8 . . 120.4(2) C5 C7 H7A . . 119.8 C8 C7 H7A . . 119.8 C7 C8 C2 . . 120.2(2) C7 C8 H8A . . 119.9 C2 C8 H8A . . 119.9 C6 O3 Eu . 2_675 141.96(17) C6 O4 Eu . 7_576 124.66(17) C9 O5 Eu . 8_755 151.43(17) C9 O5 Eu . . 95.47(15) Eu O5 Eu 8_755 . 111.98(6) C9 O6 Eu . 8_765 130.59(17) C9 O6 Eu . . 93.16(15) Eu O6 Eu 8_765 . 108.62(6) O6 C9 O5 . . 119.7(2) O6 C9 C10 . . 120.5(2) O5 C9 C10 . . 119.8(2) O6 C9 Eu . . 61.44(13) O5 C9 Eu . . 59.14(13) C10 C9 Eu . . 170.36(19) C9 C10 C10 . 5_676 106.9(3) C9 C10 H10A . . 110.3 C10 C10 H10A 5_676 . 110.3 C9 C10 H10B . . 110.3 C10 C10 H10B 5_676 . 110.3 H10A C10 H10B . . 108.6 _cod_database_fobs_code 2216664 _journal_paper_doi 10.1107/S1600536807054414