#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000054.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_4000054 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'C16 H14 Cd N2 O5' _chemical_formula_weight 426.69 _symmetry_cell_setting monoclinic _symmetry_space_group_name_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 12.0137(2) _cell_length_b 22.3435(4) _cell_length_c 7.77380(10) _cell_angle_alpha 90.00 _cell_angle_beta 123.5090(10) _cell_angle_gamma 90.00 _cell_volume 1739.89(5) _cell_formula_units_Z 4 _cell_measurement_temperature 198(2) _exptl_crystal_density_diffrn 1.629 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 848 _exptl_absorpt_coefficient_mu 1.282 _diffrn_ambient_temperature 198(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 5687 _diffrn_reflns_av_R_equivalents 0.0860 _diffrn_reflns_av_sigmaI/netI 0.0533 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 28.27 _reflns_number_total 3533 _reflns_number_gt 3466 _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^)+(0.1182P)^2^+2.5772P] 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 0.00(6) _refine_ls_number_reflns 3533 _refine_ls_number_parameters 217 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.1472 _refine_ls_wR_factor_gt 0.1444 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.005 _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 Cd1 Cd 0.97229(9) 0.888081(11) 0.75148(11) 0.02460(15) Uani 1 1 d . . . O2 O 0.7478(5) 0.8991(2) 0.6421(9) 0.0351(11) Uani 1 1 d . . . O1 O 0.8644(5) 0.9802(2) 0.6911(11) 0.0484(14) Uani 1 1 d . . . C1 C 0.7568(7) 0.9544(3) 0.6429(11) 0.0314(14) Uani 1 1 d . . . C3 C 0.5219(6) 0.9692(3) 0.5216(10) 0.0329(13) Uani 1 1 d . . . H3 H 0.5155 0.9268 0.5193 0.040 Uiso 1 1 calc R . . C2 C 0.6383(7) 0.9922(3) 0.5842(13) 0.0380(14) Uani 1 1 d . . . H2 H 0.6480 1.0345 0.5926 0.046 Uiso 1 1 calc R . . N1 N 0.1604(6) 1.0651(3) 0.3210(10) 0.0327(13) Uani 1 1 d . . . C6 C 0.2814(7) 1.0931(3) 0.4300(12) 0.0364(14) Uani 1 1 d . . . H6 H 0.2840 1.1343 0.4620 0.044 Uiso 1 1 calc R . . C4 C 0.3986(6) 1.0038(3) 0.4539(10) 0.0299(12) Uani 1 1 d . . . C7 C 0.1598(6) 1.0061(3) 0.2839(11) 0.0331(13) Uani 1 1 d . . . H7 H 0.0773 0.9852 0.2120 0.040 Uiso 1 1 calc R . . C8 C 0.2775(6) 0.9750(3) 0.3486(12) 0.0363(13) Uani 1 1 d . . . H8 H 0.2737 0.9335 0.3193 0.044 Uiso 1 1 calc R . . C5 C 0.3997(7) 1.0645(3) 0.4956(11) 0.0375(14) Uani 1 1 d . . . H5 H 0.4816 1.0859 0.5688 0.045 Uiso 1 1 calc R . . C9 C 1.0852(9) 0.8234(5) 1.1004(12) 0.046(2) Uani 1 1 d . . . O4 O 1.0564(7) 0.8761(3) 1.0932(10) 0.0476(14) Uani 1 1 d . . . O3 O 1.0665(8) 0.7956(3) 0.9450(11) 0.0646(19) Uani 1 1 d . . . O5 O 1.0309(11) 0.6733(3) 0.8223(13) 0.101(4) Uani 1 1 d . . . C10 C 1.1556(10) 0.7956(4) 1.3143(13) 0.051(2) Uani 1 1 d . . . H10 H 1.1655 0.8192 1.4234 0.061 Uiso 1 1 calc R . . N2 N 1.3979(8) 0.6602(3) 1.9507(10) 0.0370(15) Uani 1 1 d . . . C14 C 1.3615(7) 0.6297(4) 1.7799(12) 0.0394(14) Uani 1 1 d . . . H14 H 1.3806 0.5880 1.7919 0.047 Uiso 1 1 calc R . . C13 C 1.2983(8) 0.6551(4) 1.5885(12) 0.0422(15) Uani 1 1 d . . . H13 H 1.2746 0.6315 1.4714 0.051 Uiso 1 1 calc R . . C12 C 1.2689(10) 0.7163(4) 1.5665(12) 0.055(2) Uani 1 1 d . . . C16 C 1.3063(17) 0.7473(5) 1.7467(17) 0.090(5) Uani 1 1 d . . . H16 H 1.2838 0.7884 1.7394 0.108 Uiso 1 1 calc R . . C15 C 1.3754(14) 0.7188(4) 1.9343(14) 0.074(4) Uani 1 1 d . . . H15 H 1.4082 0.7417 2.0562 0.089 Uiso 1 1 calc R . . C11 C 1.2027(12) 0.7419(5) 1.3569(14) 0.059(2) Uani 1 1 d . . . H11 H 1.1945 0.7179 1.2496 0.071 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 Cd1 0.0194(2) 0.0263(2) 0.0216(2) -0.00094(17) 0.00726(15) -0.00057(17) O2 0.024(3) 0.034(2) 0.042(3) -0.001(2) 0.015(2) 0.0007(19) O1 0.029(2) 0.037(2) 0.076(4) -0.001(2) 0.026(3) -0.0030(18) C1 0.023(3) 0.038(4) 0.030(3) -0.002(3) 0.013(3) -0.003(2) C3 0.027(3) 0.030(3) 0.037(3) -0.001(2) 0.014(2) 0.004(2) C2 0.031(3) 0.028(3) 0.053(4) -0.008(3) 0.022(3) -0.002(2) N1 0.026(3) 0.035(3) 0.035(3) -0.003(2) 0.016(2) -0.002(2) C6 0.032(3) 0.026(3) 0.050(4) -0.009(3) 0.022(3) -0.006(2) C4 0.025(3) 0.033(3) 0.034(3) -0.001(2) 0.017(2) 0.005(2) C7 0.022(3) 0.032(3) 0.038(3) -0.007(3) 0.012(2) -0.001(2) C8 0.024(3) 0.035(3) 0.044(4) -0.002(3) 0.016(3) 0.002(2) C5 0.027(3) 0.033(3) 0.046(4) -0.003(3) 0.016(3) -0.006(2) C9 0.037(4) 0.053(5) 0.030(4) 0.009(3) 0.008(3) -0.013(3) O4 0.047(3) 0.058(3) 0.027(3) 0.005(3) 0.014(2) -0.009(3) O3 0.082(5) 0.034(3) 0.056(4) 0.011(2) 0.024(3) 0.013(3) O5 0.099(7) 0.042(3) 0.064(5) 0.001(3) -0.016(4) 0.005(4) C10 0.063(5) 0.051(4) 0.033(4) 0.000(3) 0.023(4) 0.001(4) N2 0.050(4) 0.033(3) 0.027(3) 0.004(2) 0.021(3) 0.006(2) C14 0.034(3) 0.044(3) 0.035(4) 0.003(3) 0.015(3) 0.009(3) C13 0.040(3) 0.055(4) 0.031(3) 0.003(3) 0.019(3) 0.007(3) C12 0.065(5) 0.060(5) 0.027(3) 0.017(3) 0.018(3) 0.006(4) C16 0.130(12) 0.052(5) 0.037(5) 0.009(4) 0.014(6) 0.032(7) C15 0.125(10) 0.044(5) 0.033(4) 0.006(3) 0.031(5) 0.020(5) C11 0.075(6) 0.059(5) 0.031(4) 0.004(4) 0.020(4) 0.004(5)