#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/31/47/4314702.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_4314702 loop_ _publ_author_name 'Lin-Hua Xie' 'Jian-Bin Lin' 'Xiao-Min Liu' 'Yu Wang' 'Wei-Xiong Zhang' 'Jie-Peng Zhang' 'Xiao-Ming Chen' _publ_section_title ; Porous Coordination Polymer with Flexibility Imparted by Coordinatively Changeable Lithium Ions on the Pore Surface ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 1158 _journal_page_last 1165 _journal_volume 49 _journal_year 2010 _chemical_formula_sum 'C9 H3 Li O6 Zn' _chemical_formula_weight 279.42 _chemical_name_systematic ; ? ; _space_group_IT_number 96 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _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 16.3377(3) _cell_length_b 16.3377(3) _cell_length_c 11.2811(4) _cell_measurement_temperature 293(2) _cell_volume 3011.16(13) _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 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker Apex CCD area-detector' _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 0.0341 _diffrn_reflns_av_sigmaI/netI 0.0243 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 24288 _diffrn_reflns_theta_full 26.36 _diffrn_reflns_theta_max 26.36 _diffrn_reflns_theta_min 1.76 _exptl_absorpt_coefficient_mu 1.637 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.7146 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1104 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.447 _refine_diff_density_min -0.186 _refine_diff_density_rms 0.056 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.005(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 154 _refine_ls_number_reflns 3075 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.0255 _refine_ls_R_factor_gt 0.0238 _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^)+(0.0331P)^2^+0.5795P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0584 _refine_ls_wR_factor_ref 0.0594 _reflns_number_gt 2942 _reflns_number_total 3075 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic902077j_si_002_4.cif _[local]_cod_data_source_block 1@P4(3)2(1)2 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 4314702 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' 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 Li1 Li 0.1745(2) 0.5965(2) 0.1274(3) 0.0254(7) Uani 1 1 d . . . Zn1 Zn 0.083223(14) 0.673503(14) 0.91067(2) 0.02007(7) Uani 1 1 d . . . O1 O 0.00232(8) 0.68135(9) 0.77303(12) 0.0211(3) Uani 1 1 d . . . O2 O -0.05954(9) 0.61003(11) 0.63027(14) 0.0326(4) Uani 1 1 d . . . O3 O 0.25025(10) 0.82897(10) 0.59389(15) 0.0332(4) Uani 1 1 d . . . O4 O 0.31557(11) 0.77079(11) 0.44231(17) 0.0400(4) Uani 1 1 d . . . O5 O 0.19361(9) 0.51561(9) 0.25970(13) 0.0255(3) Uani 1 1 d . . . O6 O 0.12371(11) 0.43876(10) 0.38474(16) 0.0378(4) Uani 1 1 d . . . C1 C 0.00155(13) 0.64469(12) 0.67425(18) 0.0212(4) Uani 1 1 d . . . C2 C 0.26087(14) 0.77194(14) 0.5176(2) 0.0274(5) Uani 1 1 d . . . C3 C 0.15644(13) 0.50416(13) 0.35864(19) 0.0237(4) Uani 1 1 d . . . C4 C 0.07718(13) 0.64157(13) 0.59956(19) 0.0232(4) Uani 1 1 d . . . C5 C 0.13484(13) 0.70407(13) 0.60154(19) 0.0252(5) Uani 1 1 d . . . H5 H 0.1301 0.7464 0.6562 0.030 Uiso 1 1 calc R . . C6 C 0.19989(14) 0.70309(14) 0.5214(2) 0.0266(5) Uani 1 1 d . . . C7 C 0.20723(14) 0.63902(14) 0.44099(19) 0.0270(5) Uani 1 1 d . . . H7 H 0.2497 0.6391 0.3860 0.032 Uiso 1 1 calc R . . C8 C 0.15131(13) 0.57479(14) 0.44245(18) 0.0246(5) Uani 1 1 d . . . C9 C 0.08558(14) 0.57687(13) 0.52093(18) 0.0242(4) Uani 1 1 d . . . H9 H 0.0472 0.5348 0.5206 0.029 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 Li1 0.0245(18) 0.0231(18) 0.0287(18) 0.0037(14) 0.0025(15) 0.0021(15) Zn1 0.01751(12) 0.01994(13) 0.02275(12) -0.00095(10) 0.00005(10) -0.00151(10) O1 0.0198(7) 0.0253(8) 0.0182(7) -0.0012(6) 0.0008(6) 0.0006(6) O2 0.0205(8) 0.0464(10) 0.0310(9) -0.0109(7) 0.0046(6) -0.0129(7) O3 0.0335(8) 0.0264(8) 0.0396(9) -0.0079(8) 0.0066(8) -0.0146(7) O4 0.0335(9) 0.0389(10) 0.0476(11) -0.0087(8) 0.0165(8) -0.0162(8) O5 0.0311(8) 0.0262(8) 0.0192(7) -0.0027(6) -0.0005(6) 0.0029(6) O6 0.0473(10) 0.0259(9) 0.0403(10) -0.0096(7) 0.0093(8) -0.0130(8) C1 0.0223(10) 0.0199(10) 0.0215(11) 0.0015(8) 0.0021(9) -0.0025(8) C2 0.0263(11) 0.0255(11) 0.0305(12) -0.0027(9) 0.0007(10) -0.0062(9) C3 0.0232(11) 0.0245(11) 0.0236(11) -0.0050(9) -0.0015(8) 0.0011(8) C4 0.0221(10) 0.0274(10) 0.0200(10) -0.0030(8) 0.0035(9) -0.0035(9) C5 0.0274(11) 0.0241(11) 0.0242(11) -0.0068(9) 0.0048(9) -0.0058(8) C6 0.0250(11) 0.0265(11) 0.0284(12) -0.0030(9) 0.0028(9) -0.0066(9) C7 0.0276(11) 0.0264(11) 0.0268(12) -0.0051(9) 0.0072(9) -0.0051(9) C8 0.0267(11) 0.0244(11) 0.0227(10) -0.0042(8) 0.0038(8) -0.0024(9) C9 0.0251(10) 0.0231(10) 0.0243(10) -0.0035(9) 0.0032(9) -0.0085(9) 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' Li Li -0.0003 0.0001 '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' Zn Zn 0.2839 1.4301 '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 O4 Li1 O6 107.69(19) 8_665 3_554 ? O4 Li1 O1 110.28(19) 8_665 4_454 ? O6 Li1 O1 105.56(19) 3_554 4_454 ? O4 Li1 O5 137.9(2) 8_665 . ? O6 Li1 O5 105.72(18) 3_554 . ? O1 Li1 O5 84.16(14) 4_454 . ? O4 Li1 Zn1 145.08(19) 8_665 4_454 ? O6 Li1 Zn1 102.75(15) 3_554 4_454 ? O1 Li1 Zn1 43.51(8) 4_454 4_454 ? O5 Li1 Zn1 42.05(8) . 4_454 ? O4 Li1 Zn1 65.75(12) 8_665 1_554 ? O6 Li1 Zn1 58.47(11) 3_554 1_554 ? O1 Li1 Zn1 83.77(13) 4_454 1_554 ? O5 Li1 Zn1 156.25(17) . 1_554 ? Zn1 Li1 Zn1 119.71(12) 4_454 1_554 ? O3 Zn1 O2 116.94(8) 8_666 4_455 ? O3 Zn1 O5 121.28(7) 8_666 3 ? O2 Zn1 O5 116.10(7) 4_455 3 ? O3 Zn1 O1 115.25(6) 8_666 . ? O2 Zn1 O1 94.12(6) 4_455 . ? O5 Zn1 O1 83.76(6) 3 . ? O3 Zn1 Li1 137.87(9) 8_666 3 ? O2 Zn1 Li1 101.91(9) 4_455 3 ? O5 Zn1 Li1 42.76(9) 3 3 ? O1 Zn1 Li1 42.40(8) . 3 ? O3 Zn1 Li1 85.69(8) 8_666 1_556 ? O2 Zn1 Li1 69.21(8) 4_455 1_556 ? O5 Zn1 Li1 90.83(8) 3 1_556 ? O1 Zn1 Li1 158.07(8) . 1_556 ? Li1 Zn1 Li1 125.05(13) 3 1_556 ? C1 O1 Li1 118.93(17) . 3 ? C1 O1 Zn1 130.25(14) . . ? Li1 O1 Zn1 94.09(12) 3 . ? C1 O2 Zn1 142.84(15) . 3_554 ? C2 O3 Zn1 116.26(14) . 8_666 ? C2 O4 Li1 147.3(2) . 8_665 ? C3 O5 Zn1 106.95(14) . 4_454 ? C3 O5 Li1 131.69(18) . . ? Zn1 O5 Li1 95.19(12) 4_454 . ? C3 O6 Li1 159.14(19) . 4_455 ? O2 C1 O1 124.9(2) . . ? O2 C1 C4 114.85(18) . . ? O1 C1 C4 120.26(18) . . ? O4 C2 O3 124.9(2) . . ? O4 C2 C6 119.2(2) . . ? O3 C2 C6 115.8(2) . . ? O6 C3 O5 122.7(2) . . ? O6 C3 C8 119.66(19) . . ? O5 C3 C8 117.64(19) . . ? C9 C4 C5 120.23(19) . . ? C9 C4 C1 117.89(19) . . ? C5 C4 C1 121.72(18) . . ? C4 C5 C6 119.84(19) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? C7 C6 C5 119.8(2) . . ? C7 C6 C2 119.2(2) . . ? C5 C6 C2 121.0(2) . . ? C6 C7 C8 120.2(2) . . ? C6 C7 H7 119.9 . . ? C8 C7 H7 119.9 . . ? C7 C8 C9 119.7(2) . . ? C7 C8 C3 122.56(19) . . ? C9 C8 C3 117.68(19) . . ? C4 C9 C8 120.1(2) . . ? C4 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? 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 Li1 O4 1.866(4) 8_665 ? Li1 O6 1.905(4) 3_554 ? Li1 O1 2.001(4) 4_454 ? Li1 O5 2.018(4) . ? Li1 Zn1 2.960(3) 4_454 ? Li1 Zn1 3.128(4) 1_554 ? Zn1 O3 1.9006(15) 8_666 ? Zn1 O2 1.9432(15) 4_455 ? Zn1 O5 1.9907(15) 3 ? Zn1 O1 2.0431(14) . ? Zn1 Li1 2.960(3) 3 ? Zn1 Li1 3.128(4) 1_556 ? O1 C1 1.265(2) . ? O1 Li1 2.001(4) 3 ? O2 C1 1.250(3) . ? O2 Zn1 1.9432(15) 3_554 ? O3 C2 1.280(3) . ? O3 Zn1 1.9006(15) 8_666 ? O4 C2 1.233(3) . ? O4 Li1 1.866(4) 8_665 ? O5 C3 1.284(3) . ? O5 Zn1 1.9907(15) 4_454 ? O6 C3 1.231(3) . ? O6 Li1 1.905(4) 4_455 ? C1 C4 1.496(3) . ? C2 C6 1.503(3) . ? C3 C8 1.494(3) . ? C4 C9 1.387(3) . ? C4 C5 1.389(3) . ? C5 C6 1.395(3) . ? C5 H5 0.9300 . ? C6 C7 1.390(3) . ? C7 C8 1.391(3) . ? C7 H7 0.9300 . ? C8 C9 1.392(3) . ? C9 H9 0.9300 . ?