#------------------------------------------------------------------------------ #$Date: 2011-06-21 19:56:54 +0300 (Tue, 21 Jun 2011) $ #$Revision: 20998 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7205723.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_7205723 loop_ _publ_author_name 'Hou, Ke-Ling' 'Bai, Feng-Ying' 'Xing, Yong-Heng' 'Wang, Jian-Ling' 'Shi, Zhan' _publ_section_title ; A novel family of 3D photoluminescent lanthanide--bta--flexible MOFs constructed from 1,2,4,5-benzenetetracarboxylic acid and different spanning of dicarboxylate acid ligands ; _journal_issue 11 _journal_name_full CrystEngComm _journal_page_first 3884 _journal_volume 13 _journal_year 2011 _chemical_formula_sum 'C12 H10 Dy2 O16' _chemical_formula_weight 735.20 _chemical_name_systematic ; ? ; _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 _audit_creation_method SHELXL-97 _cell_angle_alpha 110.938(2) _cell_angle_beta 110.025(2) _cell_angle_gamma 91.761(2) _cell_formula_units_Z 1 _cell_length_a 6.2071(8) _cell_length_b 8.5862(18) _cell_length_c 8.8891(11) _cell_measurement_reflns_used 1497 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.99 _cell_measurement_theta_min 2.58 _cell_volume 409.34(11) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Bruker SMART APEX' _diffrn_measurement_method 'phi and omega 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 0.0211 _diffrn_reflns_av_sigmaI/netI 0.0401 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 2197 _diffrn_reflns_theta_full 25.75 _diffrn_reflns_theta_max 25.75 _diffrn_reflns_theta_min 2.58 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 9.152 _exptl_absorpt_correction_T_max 0.5317 _exptl_absorpt_correction_T_min 0.2174 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.982 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 342 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.592 _refine_diff_density_min -1.565 _refine_diff_density_rms 0.215 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 1542 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.120 _refine_ls_R_factor_all 0.0295 _refine_ls_R_factor_gt 0.0267 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0658 _refine_ls_wR_factor_ref 0.0674 _reflns_number_gt 1429 _reflns_number_total 1542 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c0ce00707b.txt _[local]_cod_data_source_block xa _[local]_cod_cif_authors_sg_H-M P-1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 1555 2011-01-17 13:19:09Z saulius ; _cod_database_code 7205723 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 Dy1 Dy 0.30965(5) 0.35305(3) 0.18479(3) 0.01092(12) Uani 1 1 d . . . O1 O 0.5523(8) 0.6202(5) 0.2840(6) 0.0181(10) Uani 1 1 d . . . O2 O 0.6835(8) 0.6747(6) 0.5649(6) 0.0211(11) Uani 1 1 d . . . O1W O 0.6879(9) 0.3102(6) 0.3367(6) 0.0259(11) Uani 1 1 d . . . H1A H 0.7821 0.2785 0.2912 0.039 Uiso 1 1 d R . . H1B H 0.7661 0.3592 0.4409 0.039 Uiso 1 1 d R . . O2W O 0.5283(8) 0.3167(6) 0.0079(6) 0.0259(11) Uani 1 1 d . . . H2A H 0.4895 0.3535 -0.0691 0.039 Uiso 1 1 d R . . H2B H 0.6589 0.2924 0.0251 0.039 Uiso 1 1 d R . . O3 O 0.9033(8) 1.4326(5) 0.7026(5) 0.0142(9) Uani 1 1 d . . . O4 O 1.0738(8) 1.3444(6) 0.9158(6) 0.0207(10) Uani 1 1 d . . . O5 O 0.2974(8) 0.0574(6) 0.0631(6) 0.0230(11) Uani 1 1 d . . . O6 O 0.0685(8) -0.1950(5) -0.1039(6) 0.0189(10) Uani 1 1 d . . . C1 C 0.6832(11) 0.7062(7) 0.4388(8) 0.0127(13) Uani 1 1 d . . . C2 C 0.8526(11) 0.8567(8) 0.4708(8) 0.0130(13) Uani 1 1 d . . . C3 C 0.8615(11) 1.0131(8) 0.5973(8) 0.0144(13) Uani 1 1 d . . . H3 H 0.7698 1.0220 0.6627 0.017 Uiso 1 1 calc R . . C4 C 1.0094(11) 1.1582(7) 0.6264(8) 0.0127(13) Uani 1 1 d . . . C5 C 0.9978(10) 1.3259(7) 0.7589(8) 0.0113(12) Uani 1 1 d . . . C6 C 0.1078(11) -0.0373(8) -0.0116(8) 0.0161(14) Uani 1 1 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 Dy1 0.01192(17) 0.00978(17) 0.01077(18) 0.00409(12) 0.00400(12) 0.00089(11) O1 0.018(2) 0.018(2) 0.013(2) 0.0036(19) 0.0036(19) -0.0034(19) O2 0.026(3) 0.020(2) 0.018(2) 0.007(2) 0.008(2) -0.005(2) O1W 0.028(3) 0.034(3) 0.016(2) 0.009(2) 0.010(2) 0.016(2) O2W 0.018(3) 0.047(3) 0.026(3) 0.023(2) 0.014(2) 0.017(2) O3 0.023(2) 0.011(2) 0.013(2) 0.0066(17) 0.0098(19) 0.0071(18) O4 0.027(3) 0.024(2) 0.012(2) 0.0068(19) 0.008(2) 0.009(2) O5 0.015(2) 0.015(2) 0.036(3) 0.003(2) 0.012(2) 0.0012(19) O6 0.014(2) 0.012(2) 0.029(3) 0.0033(19) 0.012(2) 0.0039(18) C1 0.015(3) 0.013(3) 0.011(3) 0.004(3) 0.007(3) 0.006(2) C2 0.012(3) 0.014(3) 0.011(3) 0.005(2) 0.002(2) -0.001(2) C3 0.015(3) 0.015(3) 0.017(3) 0.006(3) 0.010(3) 0.007(2) C4 0.015(3) 0.008(3) 0.011(3) 0.003(2) 0.002(2) -0.003(2) C5 0.007(3) 0.013(3) 0.014(3) 0.004(3) 0.006(2) 0.000(2) C6 0.019(3) 0.015(3) 0.019(3) 0.010(3) 0.009(3) 0.002(3) 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' Dy Dy -0.1892 4.4098 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Dy1 O4 145.07(17) 2_666 1_444 ? O2 Dy1 O2W 141.51(17) 2_666 . ? O4 Dy1 O2W 70.69(16) 1_444 . ? O2 Dy1 O5 87.94(17) 2_666 . ? O4 Dy1 O5 90.32(17) 1_444 . ? O2W Dy1 O5 75.34(17) . . ? O2 Dy1 O1W 70.86(17) 2_666 . ? O4 Dy1 O1W 141.67(17) 1_444 . ? O2W Dy1 O1W 71.38(16) . . ? O5 Dy1 O1W 74.98(16) . . ? O2 Dy1 O1 104.90(15) 2_666 . ? O4 Dy1 O1 97.46(16) 1_444 . ? O2W Dy1 O1 73.01(17) . . ? O5 Dy1 O1 142.62(16) . . ? O1W Dy1 O1 76.47(16) . . ? O2 Dy1 O6 75.18(16) 2_666 2 ? O4 Dy1 O6 71.91(16) 1_444 2 ? O2W Dy1 O6 126.37(17) . 2 ? O5 Dy1 O6 67.86(15) . 2 ? O1W Dy1 O6 129.80(16) . 2 ? O1 Dy1 O6 149.06(16) . 2 ? O2 Dy1 O3 76.18(16) 2_666 2_676 ? O4 Dy1 O3 84.83(15) 1_444 2_676 ? O2W Dy1 O3 135.36(16) . 2_676 ? O5 Dy1 O3 143.34(15) . 2_676 ? O1W Dy1 O3 127.52(15) . 2_676 ? O1 Dy1 O3 73.97(15) . 2_676 ? O6 Dy1 O3 76.14(15) 2 2_676 ? C1 O1 Dy1 125.0(4) . . ? C1 O2 Dy1 173.9(4) . 2_666 ? Dy1 O1W H1A 123.7 . . ? Dy1 O1W H1B 126.4 . . ? H1A O1W H1B 105.2 . . ? Dy1 O2W H2A 118.6 . . ? Dy1 O2W H2B 128.6 . . ? H2A O2W H2B 111.0 . . ? C5 O3 Dy1 131.0(4) . 2_676 ? C5 O4 Dy1 162.7(4) . 1_666 ? C6 O5 Dy1 119.0(4) . . ? C6 O6 Dy1 117.7(4) . 2 ? O2 C1 O1 124.2(6) . . ? O2 C1 C2 119.0(5) . . ? O1 C1 C2 116.8(5) . . ? C3 C2 C4 120.4(6) . 2_776 ? C3 C2 C1 118.2(6) . . ? C4 C2 C1 121.4(5) 2_776 . ? C2 C3 C4 120.2(6) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C2 C4 C3 119.5(6) 2_776 . ? C2 C4 C5 123.6(5) 2_776 . ? C3 C4 C5 116.9(5) . . ? O4 C5 O3 124.9(5) . . ? O4 C5 C4 117.2(5) . . ? O3 C5 C4 117.8(5) . . ? O5 C6 O6 126.7(6) . . ? O5 C6 C6 118.2(7) . 2 ? O6 C6 C6 115.1(7) . 2 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Dy1 O2 2.308(4) 2_666 ? Dy1 O4 2.310(4) 1_444 ? Dy1 O2W 2.355(5) . ? Dy1 O5 2.364(4) . ? Dy1 O1W 2.389(5) . ? Dy1 O1 2.396(4) . ? Dy1 O6 2.412(4) 2 ? Dy1 O3 2.424(4) 2_676 ? O1 C1 1.253(7) . ? O2 C1 1.243(7) . ? O2 Dy1 2.308(4) 2_666 ? O1W H1A 0.8200 . ? O1W H1B 0.8200 . ? O2W H2A 0.8200 . ? O2W H2B 0.8200 . ? O3 C5 1.262(7) . ? O3 Dy1 2.424(4) 2_676 ? O4 C5 1.257(7) . ? O4 Dy1 2.310(4) 1_666 ? O5 C6 1.228(8) . ? O6 C6 1.271(7) . ? O6 Dy1 2.412(4) 2 ? C1 C2 1.518(8) . ? C2 C3 1.394(9) . ? C2 C4 1.390(9) 2_776 ? C3 C4 1.414(8) . ? C3 H3 0.9300 . ? C4 C2 1.390(9) 2_776 ? C4 C5 1.523(8) . ? C6 C6 1.546(13) 2 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1A O6 0.82 2.10 2.884(7) 161.2 2_655 O1W H1B O3 0.82 2.02 2.822(6) 164.5 1_545 O2W H2A O1 0.82 1.93 2.722(6) 160.9 2_665 O2W H2B O6 0.82 1.94 2.724(6) 160.9 2_655 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Dy1 O1 C1 11.3(5) 2_666 . . . ? O4 Dy1 O1 C1 164.2(5) 1_444 . . . ? O2W Dy1 O1 C1 -128.7(5) . . . . ? O5 Dy1 O1 C1 -95.4(5) . . . . ? O1W Dy1 O1 C1 -54.3(5) . . . . ? O6 Dy1 O1 C1 97.2(5) 2 . . . ? O3 Dy1 O1 C1 81.8(5) 2_676 . . . ? O2 Dy1 O5 C6 87.5(5) 2_666 . . . ? O4 Dy1 O5 C6 -57.6(5) 1_444 . . . ? O2W Dy1 O5 C6 -127.5(5) . . . . ? O1W Dy1 O5 C6 158.3(5) . . . . ? O1 Dy1 O5 C6 -160.3(4) . . . . ? O6 Dy1 O5 C6 12.7(5) 2 . . . ? O3 Dy1 O5 C6 24.2(6) 2_676 . . . ? Dy1 O2 C1 O1 -142(4) 2_666 . . . ? Dy1 O2 C1 C2 39(4) 2_666 . . . ? Dy1 O1 C1 O2 -9.2(9) . . . . ? Dy1 O1 C1 C2 170.0(4) . . . . ? O2 C1 C2 C3 -50.9(8) . . . . ? O1 C1 C2 C3 129.9(6) . . . . ? O2 C1 C2 C4 131.2(6) . . . 2_776 ? O1 C1 C2 C4 -48.1(8) . . . 2_776 ? C4 C2 C3 C4 0.7(10) 2_776 . . . ? C1 C2 C3 C4 -177.3(6) . . . . ? C2 C3 C4 C2 -0.7(10) . . . 2_776 ? C2 C3 C4 C5 176.3(6) . . . . ? Dy1 O4 C5 O3 -131.7(12) 1_666 . . . ? Dy1 O4 C5 C4 51.7(16) 1_666 . . . ? Dy1 O3 C5 O4 -26.9(8) 2_676 . . . ? Dy1 O3 C5 C4 149.6(4) 2_676 . . . ? C2 C4 C5 O4 -114.6(7) 2_776 . . . ? C3 C4 C5 O4 68.6(7) . . . . ? C2 C4 C5 O3 68.6(8) 2_776 . . . ? C3 C4 C5 O3 -108.3(6) . . . . ? Dy1 O5 C6 O6 169.5(5) . . . . ? Dy1 O5 C6 C6 -13.0(10) . . . 2 ? Dy1 O6 C6 O5 168.2(5) 2 . . . ? Dy1 O6 C6 C6 -9.4(9) 2 . . 2 ?