#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000053.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_4000053 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'C16 H12 N2 O4 Zn' _chemical_formula_weight 361.65 _symmetry_cell_setting monoclinic _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.3518(8) _cell_length_b 22.4134(18) _cell_length_c 8.3186(7) _cell_angle_alpha 90.00 _cell_angle_beta 126.1490(10) _cell_angle_gamma 90.00 _cell_volume 1558.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.541 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 736 _exptl_absorpt_coefficient_mu 1.597 _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 5004 _diffrn_reflns_av_R_equivalents 0.0249 _diffrn_reflns_av_sigmaI/netI 0.0290 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 28.29 _reflns_number_total 2969 _reflns_number_gt 2808 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.2626P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.004(11) _refine_ls_number_reflns 2969 _refine_ls_number_parameters 256 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0277 _refine_ls_R_factor_gt 0.0255 _refine_ls_wR_factor_ref 0.0677 _refine_ls_wR_factor_gt 0.0664 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.001 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 0.04406(4) 0.849250(10) 0.28951(5) 0.02139(8) Uani 1 1 d . . . O1 O 0.2161(3) 0.90419(9) 0.3615(3) 0.0300(5) Uani 1 1 d . . . O4 O 0.1271(2) 0.77971(9) 0.4759(3) 0.0282(4) Uani 1 1 d . . . O2 O 0.0355(3) 0.95767(9) 0.0934(3) 0.0398(5) Uani 1 1 d . . . C1 C 0.1719(4) 0.95073(12) 0.2496(5) 0.0266(6) Uani 1 1 d . . . C3 C 0.4397(4) 0.99371(12) 0.4858(4) 0.0292(6) Uani 1 1 d . . . C2 C 0.2952(4) 0.99823(13) 0.3173(4) 0.0302(6) Uani 1 1 d . . . C9 C 0.1656(3) 0.80594(12) 0.6359(4) 0.0252(6) Uani 1 1 d . . . C10 C 0.2392(4) 0.76771(13) 0.8179(4) 0.0283(5) Uani 1 1 d . . . C13 C 0.3587(3) 0.69445(12) 1.1836(4) 0.0263(5) Uani 1 1 d . . . C11 C 0.2858(3) 0.79054(13) 0.9915(4) 0.0262(5) Uani 1 1 d . . . C12 C 0.3500(3) 0.75698(12) 1.1748(4) 0.0239(5) Uani 1 1 d . . . O3 O 0.1440(3) 0.85974(11) 0.6426(4) 0.0351(5) Uani 1 1 d . . . C14 C 0.4171(3) 0.66593(14) 1.3613(5) 0.0270(6) Uani 1 1 d . . . C16 C 0.4029(3) 0.78725(12) 1.3511(4) 0.0264(5) Uani 1 1 d . . . C15 C 0.4595(3) 0.75543(12) 1.5230(4) 0.0264(5) Uani 1 1 d . . . N2 N 0.4675(3) 0.69582(11) 1.5303(4) 0.0251(5) Uani 1 1 d . . . N1 N 0.8359(3) 1.11188(11) 0.7093(4) 0.0260(5) Uani 1 1 d . . . C7 C 0.8490(4) 1.06062(14) 0.8030(5) 0.0328(7) Uani 1 1 d . . . C8 C 0.7212(4) 1.02282(13) 0.7354(5) 0.0342(6) Uani 1 1 d . . . C4 C 0.5711(3) 1.03680(12) 0.5625(4) 0.0277(5) Uani 1 1 d . . . C6 C 0.6882(3) 1.12651(11) 0.5448(4) 0.0255(5) Uani 1 1 d . . . C5 C 0.5557(3) 1.09131(12) 0.4694(4) 0.0271(5) Uani 1 1 d . . . H11 H 0.284(5) 0.831(2) 1.002(6) 0.032(9) Uiso 1 1 d . . . H13 H 0.334(4) 0.6714(19) 1.081(6) 0.028(9) Uiso 1 1 d . . . H16 H 0.399(4) 0.8284(19) 1.351(6) 0.036(9) Uiso 1 1 d . . . H14 H 0.433(4) 0.6287(17) 1.387(5) 0.020(9) Uiso 1 1 d . . . H6 H 0.676(4) 1.1605(13) 0.483(5) 0.021(8) Uiso 1 1 d . . . H3 H 0.468(4) 0.9595(18) 0.578(6) 0.040(10) Uiso 1 1 d . . . H10 H 0.240(4) 0.7255(18) 0.799(5) 0.035(10) Uiso 1 1 d . . . H5 H 0.458(5) 1.1020(18) 0.351(6) 0.048(11) Uiso 1 1 d . . . H7 H 0.963(5) 1.0511(18) 0.921(6) 0.043(11) Uiso 1 1 d . . . H8 H 0.745(4) 0.9859(18) 0.820(5) 0.041(10) Uiso 1 1 d . . . H2 H 0.272(6) 1.029(2) 0.258(7) 0.062(14) Uiso 1 1 d . . . H15 H 0.485(4) 0.7769(18) 1.631(6) 0.043(10) 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 0.02059(13) 0.01954(12) 0.01895(13) 0.00014(13) 0.00884(10) -0.00001(12) O1 0.0245(10) 0.0266(10) 0.0294(10) 0.0048(8) 0.0107(8) -0.0027(8) O4 0.0320(10) 0.0269(9) 0.0215(9) 0.0036(7) 0.0134(8) 0.0016(8) O2 0.0302(11) 0.0298(10) 0.0327(11) 0.0060(8) 0.0038(9) -0.0037(8) C1 0.0255(15) 0.0218(12) 0.0282(14) -0.0006(10) 0.0135(12) -0.0038(10) C3 0.0277(14) 0.0251(12) 0.0309(15) 0.0054(11) 0.0151(12) -0.0015(11) C2 0.0301(14) 0.0230(13) 0.0285(14) 0.0025(10) 0.0123(12) -0.0042(11) C9 0.0224(13) 0.0262(13) 0.0243(14) 0.0020(12) 0.0124(12) -0.0001(10) C10 0.0297(14) 0.0268(14) 0.0227(13) 0.0046(11) 0.0123(11) 0.0051(10) C13 0.0270(14) 0.0257(13) 0.0230(14) -0.0005(10) 0.0131(12) 0.0009(10) C11 0.0230(13) 0.0264(13) 0.0263(14) 0.0057(10) 0.0130(11) 0.0036(10) C12 0.0193(12) 0.0293(13) 0.0218(12) 0.0017(10) 0.0114(10) 0.0022(9) O3 0.0421(13) 0.0291(10) 0.0288(12) 0.0050(9) 0.0180(11) 0.0044(9) C14 0.0278(14) 0.0224(12) 0.0271(15) -0.0020(12) 0.0142(12) -0.0009(11) C16 0.0262(13) 0.0239(12) 0.0257(13) 0.0029(10) 0.0134(11) 0.0040(10) C15 0.0263(14) 0.0283(13) 0.0226(13) 0.0001(10) 0.0134(12) 0.0020(10) N2 0.0244(12) 0.0257(11) 0.0259(13) 0.0001(9) 0.0153(11) 0.0002(8) N1 0.0232(12) 0.0241(11) 0.0242(12) 0.0017(9) 0.0105(10) -0.0013(9) C7 0.0242(16) 0.0325(14) 0.0274(14) 0.0081(11) 0.0073(13) -0.0006(11) C8 0.0269(14) 0.0291(14) 0.0319(15) 0.0103(12) 0.0091(12) -0.0017(11) C4 0.0253(13) 0.0252(13) 0.0277(13) 0.0008(10) 0.0130(11) -0.0033(10) C6 0.0260(13) 0.0200(12) 0.0237(12) 0.0037(9) 0.0109(10) 0.0005(9) C5 0.0204(12) 0.0261(12) 0.0252(13) 0.0018(10) 0.0081(11) 0.0007(9) _cod_database_code 4000053