#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100976.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_1100976 _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[CdCl2(C8N4H10)]n' _chemical_formula_sum 'C8 H10 Cd Cl2 N4' _chemical_formula_weight 345.50 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _[local]_cod_cif_authors_sg_H-M Pc loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' _cell_length_a 8.5217(12) _cell_length_b 5.1528(8) _cell_length_c 13.719(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.240(3) _cell_angle_gamma 90.00 _cell_volume 597.59(15) _cell_formula_units_Z 2 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 1236 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.920 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 336 _exptl_absorpt_coefficient_mu 2.247 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.744 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 273(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1769 _diffrn_reflns_av_R_equivalents 0.0287 _diffrn_reflns_av_sigmaI/netI 0.0328 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.67 _diffrn_reflns_theta_max 25.07 _reflns_number_total 1285 _reflns_number_gt 1125 _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^)+(0.1000P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.14(12) _refine_ls_number_reflns 1285 _refine_ls_number_parameters 136 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0513 _refine_ls_R_factor_gt 0.0443 _refine_ls_wR_factor_ref 0.1358 _refine_ls_wR_factor_gt 0.1243 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_restrained_S_all 1.135 _refine_ls_shift/su_max 3.214 _refine_ls_shift/su_mean 0.179 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 -0.0057(3) -0.49785(12) -0.5886(2) 0.0397(3) Uani 1 1 d . . . Cl1 Cl 0.2464(4) -0.2848(7) -0.5640(2) 0.0643(9) Uani 1 1 d . . . Cl2 Cl -0.1219(4) -0.7050(6) -0.4584(2) 0.0626(9) Uani 1 1 d . . . N1 N 0.0214(10) -0.7505(15) -0.7183(7) 0.038(2) Uani 1 1 d . . . N2 N -0.0109(17) -1.0280(15) -0.8410(9) 0.042(3) Uani 1 1 d . . . N3 N -0.2051(11) -0.2320(14) -0.6523(7) 0.039(2) Uani 1 1 d . . . N4 N -0.3537(15) 0.0450(19) -0.7423(9) 0.044(3) Uani 1 1 d . . . C1 C -0.0682(16) -0.943(2) -0.7594(10) 0.039(3) Uani 1 1 d . . . C2 C 0.1190(16) -0.879(3) -0.8529(10) 0.055(3) Uani 1 1 d . . . H2A H 0.1812 -0.8913 -0.9038 0.066 Uiso 1 1 calc R . . C3 C 0.1382(14) -0.718(2) -0.7792(9) 0.048(3) Uani 1 1 d . . . H3A H 0.2196 -0.5974 -0.7687 0.057 Uiso 1 1 calc R . . C4 C -0.083(2) -1.226(2) -0.9098(9) 0.059(4) Uani 1 1 d . . . H4A H -0.1730 -1.3010 -0.8843 0.088 Uiso 1 1 calc R . . H4B H -0.0072 -1.3595 -0.9176 0.088 Uiso 1 1 calc R . . H4C H -0.1170 -1.1474 -0.9723 0.088 Uiso 1 1 calc R . . C5 C -0.2068(16) -0.0465(19) -0.7186(8) 0.035(2) Uani 1 1 d . . . C6 C -0.3577(16) -0.257(2) -0.6313(8) 0.053(3) Uani 1 1 d . . . H6A H -0.3919 -0.3718 -0.5861 0.064 Uiso 1 1 calc R . . C7 C -0.4505(16) -0.085(3) -0.6881(11) 0.055(3) Uani 1 1 d . . . H7A H -0.5590 -0.0622 -0.6894 0.067 Uiso 1 1 calc R . . C8 C -0.4080(18) 0.244(2) -0.8147(11) 0.057(3) Uani 1 1 d . . . H8A H -0.3191 0.3128 -0.8427 0.085 Uiso 1 1 calc R . . H8B H -0.4592 0.3808 -0.7833 0.085 Uiso 1 1 calc R . . H8C H -0.4815 0.1684 -0.8657 0.085 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 0.0321(4) 0.0513(5) 0.0359(4) 0.0032(3) 0.0049(3) -0.0075(3) Cl1 0.0425(19) 0.085(2) 0.0650(19) 0.0005(18) 0.0047(16) -0.0254(17) Cl2 0.064(2) 0.075(2) 0.0515(17) 0.0119(15) 0.0180(16) -0.0221(19) N1 0.020(5) 0.047(5) 0.048(5) -0.002(4) 0.007(4) 0.001(4) N2 0.047(7) 0.043(5) 0.040(6) -0.006(4) 0.020(5) 0.005(4) N3 0.033(5) 0.038(4) 0.043(5) 0.004(4) 0.002(4) 0.002(4) N4 0.035(6) 0.052(6) 0.046(6) 0.007(4) 0.011(5) 0.001(4) C1 0.040(7) 0.041(5) 0.039(6) 0.007(5) 0.013(5) 0.005(5) C2 0.042(8) 0.076(8) 0.053(7) 0.012(8) 0.025(6) 0.011(7) C3 0.032(6) 0.054(6) 0.060(7) 0.008(6) 0.018(5) 0.004(5) C4 0.080(11) 0.048(7) 0.048(7) -0.001(5) 0.011(7) 0.007(6) C5 0.037(7) 0.038(5) 0.029(5) 0.001(4) 0.000(5) -0.006(4) C6 0.057(9) 0.066(8) 0.038(6) 0.002(5) 0.012(6) -0.019(6) C7 0.030(7) 0.075(8) 0.065(8) 0.007(8) 0.021(6) 0.006(7) C8 0.051(8) 0.043(7) 0.072(9) 0.015(5) -0.010(7) 0.008(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 N1 2.240(9) . ? Cd1 N3 2.270(9) . ? Cd1 Cl1 2.398(4) . ? Cd1 Cl2 2.400(4) . ? N1 C1 1.332(16) . ? N1 C3 1.388(13) . ? N2 C1 1.349(18) . ? N2 C2 1.373(19) . ? N2 C4 1.473(17) . ? N3 C5 1.318(14) . ? N3 C6 1.373(16) . ? N4 C5 1.339(19) . ? N4 C7 1.356(19) . ? N4 C8 1.461(15) . ? C1 C5 1.469(19) 1_545 ? C2 C3 1.303(19) . ? C5 C1 1.469(19) 1_565 ? C6 C7 1.36(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cd1 N3 101.1(3) . . ? N1 Cd1 Cl1 101.4(3) . . ? N3 Cd1 Cl1 113.1(2) . . ? N1 Cd1 Cl2 115.2(2) . . ? N3 Cd1 Cl2 101.3(3) . . ? Cl1 Cd1 Cl2 123.01(17) . . ? C1 N1 C3 104.5(9) . . ? C1 N1 Cd1 131.1(8) . . ? C3 N1 Cd1 124.2(7) . . ? C1 N2 C2 107.4(11) . . ? C1 N2 C4 126.2(13) . . ? C2 N2 C4 126.1(12) . . ? C5 N3 C6 106.6(10) . . ? C5 N3 Cd1 130.2(8) . . ? C6 N3 Cd1 123.0(7) . . ? C5 N4 C7 107.9(10) . . ? C5 N4 C8 128.2(12) . . ? C7 N4 C8 123.9(12) . . ? N1 C1 N2 110.2(11) . . ? N1 C1 C5 123.7(11) . 1_545 ? N2 C1 C5 126.2(11) . 1_545 ? C3 C2 N2 106.7(11) . . ? C2 C3 N1 111.2(10) . . ? N3 C5 N4 110.6(11) . . ? N3 C5 C1 126.0(11) . 1_565 ? N4 C5 C1 123.4(10) . 1_565 ? C7 C6 N3 108.4(10) . . ? N4 C7 C6 106.6(12) . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.07 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.886 _refine_diff_density_min -0.889 _refine_diff_density_rms 0.154 _cod_database_code 1100976