#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003486.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_2003486 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 859 _journal_page_last 861 _publ_section_title ; cis-Dipyridine Complex of Bis(\w-nitroacetophenonato)zinc(II) ; _chemical_formula_sum 'C26 H22 N4 O6 Zn' _chemical_formula_structural '(C8 H6 N O3)2 Zn (C5 H5 N)2' _chemical_formula_weight 551.85 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _[local]_cod_cif_authors_sg_H-M 'I 2/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 13.899(2) _cell_length_b 12.156(2) _cell_length_c 15.781(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.84(2) _cell_angle_gamma 90.00 _cell_volume 2565.1(7) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.429 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.4 _cell_measurement_theta_max 15.8 _exptl_absorpt_coefficient_mu 1.005 _cell_measurement_temperature 294(2) _exptl_crystal_description 'well formed plate' _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.18 _exptl_crystal_colour colorless _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w-2\q _exptl_absorpt_correction_type 'empirical via \y scans' _exptl_absorpt_correction_T_min 0.834 _exptl_absorpt_correction_T_max 0.933 _diffrn_reflns_number 2354 _reflns_number_total 2251 _reflns_number_observed 1639 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 180 _diffrn_standards_decay_% 1.5 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0386 _refine_ls_wR_factor_obs 0.0708 _refine_ls_wR_factor_all 0.0818 _refine_ls_goodness_of_fit_obs 1.101 _refine_ls_goodness_of_fit_all 1.065 _refine_ls_number_reflns 2251 _refine_ls_number_parameters 212 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0245P)^2^ + 2.3460P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.000 _refine_diff_density_max .22 _refine_diff_density_min -.24 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0033 .0016 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0061 .0033 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0106 .0060 'Zn' 'Zn' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .2839 1.43 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Zn1 1 0.2500 0.04057(4) 0 0.0424(2) O1 1 0.36371(14) 0.0257(2) 0.11264(12) 0.0477(5) O2 1 0.1795(2) -0.2395(2) 0.1283(2) 0.0800(9) O3 1 0.1841(2) -0.0892(2) 0.0582(2) 0.0593(7) N1 1 0.2266(2) -0.1561(2) 0.1179(2) 0.0471(7) C1 1 0.3805(2) -0.0484(2) 0.1701(2) 0.0351(6) C2 1 0.4758(2) -0.0388(2) 0.2422(2) 0.0367(6) C3 1 0.5523(2) 0.0257(3) 0.2287(2) 0.0451(8) C4 1 0.6393(2) 0.0425(3) 0.2944(2) 0.0588(9) C5 1 0.6513(3) -0.0054(4) 0.3749(3) 0.0721(12) C6 1 0.5766(3) -0.0701(4) 0.3897(3) 0.0769(13) C7 1 0.4896(3) -0.0873(3) 0.3239(2) 0.0577(10) C8 1 0.3199(2) -0.1381(3) 0.1726(2) 0.0455(8) N2 1 0.1668(2) 0.1566(2) 0.0506(2) 0.0422(6) C9 1 0.2129(3) 0.2297(3) 0.1110(2) 0.0613(10) C10 1 0.1627(3) 0.3008(3) 0.1506(3) 0.0725(12) C11 1 0.0605(3) 0.2988(3) 0.1268(3) 0.0660(11) C12 1 0.0116(3) 0.2262(3) 0.0642(2) 0.0573(9) C13 1 0.0671(2) 0.1575(3) 0.0287(2) 0.0483(8) H1 1 0.5449(20) 0.0603(23) 0.1754(19) 0.046(9) H2 1 0.6903(24) 0.0878(27) 0.2843(21) 0.067(11) H3 1 0.7090(25) 0.0098(27) 0.4203(22) 0.074(11) H4 1 0.5813(28) -0.1028(33) 0.4426(26) 0.097(14) H5 1 0.4404(20) -0.1280(23) 0.3342(17) 0.038(8) H6 1 0.3383(21) -0.1908(25) 0.2121(19) 0.047(9) H7 1 0.2815(25) 0.2255(28) 0.1238(21) 0.070(12) H8 1 0.1975(27) 0.3523(32) 0.1904(24) 0.087(13) H9 1 0.0255(22) 0.3436(26) 0.1534(20) 0.054(10) H10 1 -0.0568(25) 0.2222(27) 0.0499(21) 0.069(11) H11 1 0.0398(20) 0.1070(25) -0.0095(19) 0.046(9) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Zn1 0.0434(3) 0.000 0.0006(2) 0.0419(3) 0.000 0.0358(3) O1 0.0480(12) -0.0133(11) -0.0033(9) 0.0465(13) 0.0118(11) 0.0396(11) O2 0.063(2) -0.0374(15) -0.0048(14) 0.075(2) 0.030(2) 0.087(2) O3 0.0451(13) -0.0112(11) -0.0079(11) 0.0575(14) 0.0171(12) 0.0620(15) N1 0.046(2) -0.0087(14) 0.0120(13) 0.045(2) 0.0031(14) 0.050(2) C1 0.0341(15) 0.0019(15) 0.0108(12) 0.039(2) -0.0007(15) 0.0328(15) C2 0.037(2) 0.0025(15) 0.0082(12) 0.039(2) 0.0029(15) 0.0338(14) C3 0.040(2) -0.004(2) 0.0073(14) 0.056(2) 0.004(2) 0.038(2) C4 0.038(2) -0.006(2) 0.005(2) 0.075(2) 0.004(2) 0.059(2) C5 0.050(2) -0.006(2) -0.013(2) 0.092(3) 0.011(2) 0.058(2) C6 0.072(3) -0.010(2) -0.012(2) 0.096(3) 0.029(2) 0.046(2) C7 0.055(2) -0.015(2) 0.005(2) 0.064(2) 0.017(2) 0.048(2) C8 0.039(2) -0.006(2) 0.0027(15) 0.046(2) 0.013(2) 0.045(2) N2 0.0437(15) -0.0064(12) 0.0079(12) 0.044(2) -0.0053(12) 0.0367(14) C9 0.047(2) -0.005(2) 0.005(2) 0.070(3) -0.021(2) 0.061(2) C10 0.071(3) -0.008(2) 0.008(2) 0.073(3) -0.038(2) 0.066(3) C11 0.071(3) 0.005(2) 0.029(2) 0.067(3) -0.018(2) 0.066(3) C12 0.048(2) -0.009(2) 0.020(2) 0.067(2) -0.012(2) 0.060(2) C13 0.052(2) -0.013(2) 0.014(2) 0.048(2) -0.013(2) 0.045(2)