#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000065.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_4000065 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'C28 H22 N2 O5 Zn' _chemical_formula_weight 531.85 _space_group_IT_number 18 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.6251(5) _cell_length_b 25.4296(18) _cell_length_c 5.8625(4) _cell_measurement_temperature 198(2) _cell_volume 1136.76(13) _diffrn_ambient_temperature 198(2) _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 0.0460 _diffrn_reflns_av_sigmaI/netI 0.0468 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 7302 _diffrn_reflns_theta_max 28.27 _diffrn_reflns_theta_min 1.60 _exptl_absorpt_coefficient_mu 1.126 _exptl_crystal_density_diffrn 1.554 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 548 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.003(18) _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 206 _refine_ls_number_reflns 2723 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.0582 _refine_ls_R_factor_gt 0.0364 _refine_ls_shift/su_max 0.027 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0880 _refine_ls_wR_factor_ref 0.0966 _reflns_number_gt 2024 _reflns_number_total 2723 _reflns_threshold_expression >2sigma(I) _cod_database_code 4000065 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -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 Zn1 Zn 1.0000 0.5000 0.74411(7) 0.03699(15) Uani 1 2 d S . . O2 O 1.2666(4) 0.57364(8) 0.8354(4) 0.0548(6) Uani 1 1 d . . . C1 C 1.2135(4) 0.58136(11) 0.6414(5) 0.0382(7) Uani 1 1 d . . . O1 O 1.1099(3) 0.54986(7) 0.5323(3) 0.0412(5) Uani 1 1 d . . . C2 C 1.2513(4) 0.63244(9) 0.5209(5) 0.0298(6) Uani 1 1 d . . . C3 C 1.3466(4) 0.67075(11) 0.6361(5) 0.0324(6) Uani 1 1 d . . . C8 C 1.3225(4) 0.78591(9) 0.2370(6) 0.0339(6) Uani 1 1 d . . . C11 C 1.1712(4) 0.88019(11) -0.2109(5) 0.0391(7) Uani 1 1 d . . . C5 C 1.3022(3) 0.73202(10) 0.3242(5) 0.0296(6) Uani 1 1 d . . . C6 C 1.2108(4) 0.69251(10) 0.2069(5) 0.0320(6) Uani 1 1 d . . . N1 N 1.3515(3) 0.95087(8) 0.0570(4) 0.0369(6) Uani 1 1 d . . . C7 C 1.1859(4) 0.64341(10) 0.3044(4) 0.0320(6) Uani 1 1 d . . . C12 C 1.1834(4) 0.93260(11) -0.2747(6) 0.0446(7) Uani 1 1 d . . . C4 C 1.3710(4) 0.72011(10) 0.5377(5) 0.0337(6) Uani 1 1 d . . . C10 C 1.2492(4) 0.86274(9) -0.0102(5) 0.0311(6) Uani 1 1 d . . . C9 C 1.2388(4) 0.80731(10) 0.0598(5) 0.0349(6) Uani 1 1 d . . . C14 C 1.3365(4) 0.90009(11) 0.1191(5) 0.0352(6) Uani 1 1 d . . . C13 C 1.2748(5) 0.96648(11) -0.1371(5) 0.0447(8) Uani 1 1 d . . . O3 O 1.5000 0.5000 0.6953(15) 0.050(4) Uiso 0.38(2) 2 d SP . . H14 H 1.387(3) 0.8915(9) 0.257(5) 0.021(6) Uiso 1 1 d . . . H3 H 1.397(4) 0.6633(11) 0.781(5) 0.029(7) Uiso 1 1 d . . . H7 H 1.124(3) 0.6195(10) 0.228(5) 0.027(7) Uiso 1 1 d . . . H4 H 1.435(3) 0.7466(11) 0.628(5) 0.031(7) Uiso 1 1 d . . . H6 H 1.166(4) 0.6997(11) 0.054(5) 0.034(8) Uiso 1 1 d . . . H9 H 1.153(4) 0.7870(12) -0.024(6) 0.039(8) Uiso 1 1 d . . . H8 H 1.413(4) 0.8047(11) 0.321(5) 0.029(7) Uiso 1 1 d . . . H13 H 1.281(5) 1.0055(15) -0.170(6) 0.072(11) Uiso 1 1 d . . . H12 H 1.129(5) 0.9449(14) -0.406(7) 0.064(11) Uiso 1 1 d . . . H11 H 1.119(5) 0.8556(14) -0.305(6) 0.056(10) Uiso 1 1 d . . . H33 H 1.479(10) 0.526(4) 0.764(12) 0.22(5) Uiso 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 Zn1 0.0645(3) 0.01659(17) 0.0299(2) 0.000 0.000 -0.00350(19) O2 0.0947(19) 0.0309(11) 0.0387(12) 0.0055(9) -0.0146(13) -0.0103(12) C1 0.060(2) 0.0213(13) 0.0334(16) -0.0053(11) 0.0027(15) -0.0092(13) O1 0.0695(14) 0.0211(9) 0.0331(11) 0.0001(8) 0.0021(10) -0.0114(9) C2 0.0375(15) 0.0201(12) 0.0319(14) -0.0014(10) 0.0025(11) 0.0000(10) C3 0.0386(16) 0.0259(13) 0.0327(16) 0.0003(11) -0.0041(13) 0.0005(11) C8 0.0364(14) 0.0220(11) 0.0432(15) 0.0008(13) 0.0028(15) -0.0036(10) C11 0.0455(17) 0.0310(14) 0.0409(19) 0.0009(12) -0.0062(14) -0.0013(12) C5 0.0302(14) 0.0220(12) 0.0365(14) 0.0018(10) 0.0038(11) -0.0019(10) C6 0.0408(15) 0.0249(12) 0.0304(16) 0.0000(10) 0.0000(12) -0.0004(11) N1 0.0626(16) 0.0191(10) 0.0289(12) 0.0009(9) -0.0026(12) 0.0001(10) C7 0.0437(16) 0.0221(12) 0.0302(16) -0.0037(10) -0.0019(11) -0.0045(11) C12 0.0621(19) 0.0342(14) 0.0376(17) 0.0064(14) -0.0075(17) 0.0035(13) C4 0.0360(16) 0.0223(13) 0.0428(17) -0.0036(11) -0.0052(12) -0.0050(11) C10 0.0352(14) 0.0215(12) 0.0366(15) 0.0021(11) 0.0044(11) 0.0012(11) C9 0.0376(16) 0.0228(13) 0.0444(17) -0.0016(11) 0.0014(13) -0.0035(12) C14 0.0503(18) 0.0246(13) 0.0307(16) 0.0038(11) -0.0018(13) -0.0012(12) C13 0.069(2) 0.0281(15) 0.0368(16) 0.0062(12) -0.0038(16) 0.0005(14)