#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000062.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_4000062 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'C12 H8 Cd N2 O4' _chemical_formula_weight 361.61 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.0548(8) _cell_length_b 10.2194(8) _cell_length_c 12.7326(10) _cell_angle_alpha 90.00 _cell_angle_beta 105.169(2) _cell_angle_gamma 90.00 _cell_volume 1262.74(17) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.88 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 1.739 _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 4690 _diffrn_reflns_av_R_equivalents 0.0498 _diffrn_reflns_av_sigmaI/netI 0.0675 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 28.28 _reflns_number_total 2006 _reflns_number_gt 1400 _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^)+(0.0497P)^2^+0.0000P] 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_number_reflns 2006 _refine_ls_number_parameters 172 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0650 _refine_ls_R_factor_gt 0.0355 _refine_ls_wR_factor_ref 0.0944 _refine_ls_wR_factor_gt 0.0870 _refine_ls_goodness_of_fit_ref 0.981 _refine_ls_restrained_S_all 0.981 _refine_ls_shift/su_max 0.012 _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 0.40493(4) 0.12957(4) 0.06431(3) 0.01978(14) Uani 1 1 d . . . O4 O 0.4291(4) 0.1437(4) 0.2499(3) 0.0267(9) Uani 1 1 d . . . C1 C 0.3436(6) 0.1269(6) -0.1618(4) 0.0214(11) Uani 1 1 d . . . C2 C 0.2746(6) 0.1311(5) -0.2826(4) 0.0193(11) Uani 1 1 d . . . O2 O 0.3054(4) 0.2108(4) -0.1038(3) 0.0288(10) Uani 1 1 d . . . O3 O 0.2881(5) 0.2937(5) 0.1582(3) 0.0326(11) Uani 1 1 d . . . C5 C 0.1153(6) 0.1433(6) -0.4912(5) 0.0246(13) Uani 1 1 d . . . H5 H 0.0588 0.1455 -0.5638 0.030 Uiso 1 1 calc R . . C6 C 0.1702(6) 0.2228(6) -0.3179(5) 0.0219(13) Uani 1 1 d . . . H6 H 0.1545 0.2841 -0.2663 0.026 Uiso 1 1 calc R . . C7 C 0.3569(6) 0.2446(6) 0.2458(4) 0.0222(12) Uani 1 1 d . . . C8 C 0.3570(6) 0.3089(6) 0.3520(5) 0.0232(13) Uani 1 1 d . . . C9 C 0.4514(6) 0.2730(6) 0.4479(5) 0.0259(13) Uani 1 1 d . . . H9 H 0.5167 0.2059 0.4474 0.031 Uiso 1 1 calc R . . C3 C 0.2997(6) 0.0429(6) -0.3572(4) 0.0239(13) Uani 1 1 d . . . H3 H 0.3700 -0.0213 -0.3362 0.029 Uiso 1 1 calc R . . C4 C 0.2193(6) 0.0505(6) -0.4642(5) 0.0284(14) Uani 1 1 d . . . H4 H 0.2354 -0.0072 -0.5181 0.034 Uiso 1 1 calc R . . O1 O 0.4286(4) 0.0388(4) -0.1240(3) 0.0292(10) Uani 1 1 d . . . N1 N 0.0908(5) 0.2302(5) -0.4194(4) 0.0234(11) Uani 1 1 d . . . N2 N 0.2594(5) 0.4679(5) 0.4493(4) 0.0225(10) Uani 1 1 d . . . C12 C 0.2638(6) 0.4060(6) 0.3570(5) 0.0247(13) Uani 1 1 d . . . H12 H 0.1988 0.4308 0.2914 0.030 Uiso 1 1 calc R . . C11 C 0.3514(6) 0.4303(6) 0.5403(5) 0.0255(13) Uani 1 1 d . . . H11 H 0.3486 0.4715 0.6066 0.031 Uiso 1 1 calc R . . C10 C 0.4504(6) 0.3351(6) 0.5443(5) 0.0262(14) Uani 1 1 d . . . H10 H 0.5153 0.3132 0.6107 0.031 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 0.0202(2) 0.0203(2) 0.0172(2) 0.00022(18) 0.00208(15) -0.0010(2) O4 0.028(2) 0.028(2) 0.026(2) -0.0014(18) 0.0080(18) 0.0042(19) C1 0.018(3) 0.023(3) 0.022(3) 0.002(3) 0.003(2) -0.007(3) C2 0.022(3) 0.016(3) 0.018(3) 0.000(2) 0.004(2) -0.001(3) O2 0.034(3) 0.029(2) 0.020(2) -0.0015(18) 0.001(2) 0.007(2) O3 0.039(3) 0.040(3) 0.015(2) -0.0016(19) 0.000(2) 0.011(2) C5 0.027(3) 0.025(3) 0.019(3) -0.001(2) 0.002(2) -0.001(3) C6 0.023(3) 0.021(3) 0.020(3) -0.001(2) 0.003(3) 0.002(2) C7 0.020(3) 0.030(3) 0.018(3) -0.002(2) 0.007(2) -0.001(3) C8 0.027(3) 0.022(3) 0.021(3) -0.001(2) 0.005(3) -0.003(3) C9 0.024(3) 0.027(3) 0.025(3) -0.002(3) 0.004(3) 0.002(3) C3 0.024(3) 0.024(3) 0.023(3) 0.001(2) 0.004(2) 0.005(2) C4 0.035(4) 0.028(3) 0.022(3) -0.005(2) 0.006(3) 0.004(3) O1 0.029(2) 0.030(3) 0.023(2) 0.0078(19) -0.0016(19) 0.010(2) N1 0.025(3) 0.021(3) 0.020(2) -0.002(2) -0.001(2) 0.001(2) N2 0.021(3) 0.027(3) 0.020(2) 0.003(2) 0.007(2) 0.004(2) C12 0.022(3) 0.022(3) 0.028(3) 0.001(2) 0.004(3) 0.001(3) C11 0.025(3) 0.024(3) 0.024(3) -0.002(2) 0.002(2) 0.000(3) C10 0.024(3) 0.030(3) 0.022(3) 0.001(2) 0.002(3) 0.005(3) _cod_database_code 4000062