#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100978.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_1100978 _chemical_name_common [CdI2(N,N'-dimethylbiimidazole)]n _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H10 Cd I2 N4' _chemical_formula_weight 528.40 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _[local]_cod_cif_authors_sg_H-M Cc 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' 'I' 'I' -0.4742 1.8119 '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, -y, z+1/2' _cell_length_a 5.3546(12) _cell_length_b 15.7642(8) _cell_length_c 15.773(2) _cell_angle_alpha 90.00 _cell_angle_beta 96.989(3) _cell_angle_gamma 90.00 _cell_volume 1321.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 892 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.656 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 6.301 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.638 _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 1966 _diffrn_reflns_av_R_equivalents 0.0472 _diffrn_reflns_av_sigmaI/netI 0.0629 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.58 _diffrn_reflns_theta_max 25.03 _reflns_number_total 1294 _reflns_number_gt 1024 _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^)+(0.0374P)^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 -0.04(19) _refine_ls_number_reflns 1294 _refine_ls_number_parameters 136 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1072 _refine_ls_R_factor_gt 0.0790 _refine_ls_wR_factor_ref 0.1528 _refine_ls_wR_factor_gt 0.1394 _refine_ls_goodness_of_fit_ref 1.813 _refine_ls_restrained_S_all 1.812 _refine_ls_shift/su_max 2.565 _refine_ls_shift/su_mean 0.101 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 -0.3663(12) -0.19740(10) -0.2135(5) 0.0352(5) Uani 1 1 d . . . I1 I -0.0591(3) -0.1161(3) -0.08836(12) 0.0462(13) Uani 1 1 d . . . I2 I -0.6610(3) -0.1162(3) -0.33913(13) 0.0468(13) Uani 1 1 d . . . N1 N -0.094(12) -0.294(3) -0.280(2) 0.10(2) Uani 1 1 d . . . N2 N 0.169(5) -0.3765(16) -0.3204(15) 0.010(7) Uani 1 1 d . . . N3 N -0.582(5) -0.2852(19) -0.136(3) 0.048(15) Uani 1 1 d . . . N4 N -0.852(7) -0.383(3) -0.108(5) 0.11(3) Uani 1 1 d . . . C1 C 0.085(4) -0.3377(14) -0.2540(17) 0.000(5) Uani 1 1 d . . . C2 C -0.038(11) -0.350(3) -0.397(2) 0.07(2) Uani 1 1 d . . . H2A H -0.0377 -0.3670 -0.4535 0.083 Uiso 1 1 calc R . . C3 C -0.193(5) -0.306(2) -0.371(2) 0.024(9) Uani 1 1 d . . . H3A H -0.3405 -0.2846 -0.4010 0.029 Uiso 1 1 calc R . . C4 C 0.359(7) -0.434(2) -0.322(3) 0.040(13) Uani 1 1 d . . . H4A H 0.4574 -0.4370 -0.2675 0.060 Uiso 1 1 calc R . . H4B H 0.4640 -0.4178 -0.3647 0.060 Uiso 1 1 calc R . . H4C H 0.2880 -0.4894 -0.3368 0.060 Uiso 1 1 calc R . . C5 C -0.77(3) -0.310(3) -0.176(6) 0.66(15) Uani 1 1 d . . . C6 C -0.724(9) -0.371(2) -0.039(4) 0.049(17) Uani 1 1 d . . . H6A H -0.7330 -0.3980 0.0132 0.059 Uiso 1 1 calc R . . C7 C -0.56(2) -0.303(5) -0.057(3) 0.28(9) Uani 1 1 d . . . H7A H -0.4465 -0.2753 -0.0160 0.340 Uiso 1 1 calc R . . C8 C -1.080(7) -0.446(3) -0.121(3) 0.052(17) Uani 1 1 d . . . H8A H -1.0902 -0.4768 -0.0683 0.079 Uiso 1 1 calc R . . H8B H -1.0572 -0.4858 -0.1653 0.079 Uiso 1 1 calc R . . H8C H -1.2331 -0.4151 -0.1356 0.079 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 0.0346(10) 0.0362(9) 0.0343(10) 0.000(3) 0.0023(8) -0.001(3) I1 0.042(3) 0.054(3) 0.039(3) -0.013(2) -0.007(2) -0.005(2) I2 0.043(3) 0.049(3) 0.048(3) 0.005(2) 0.003(2) 0.007(2) N1 0.19(6) 0.09(4) 0.000(16) 0.00(2) -0.01(2) -0.09(4) N2 0.014(15) 0.017(14) 0.000(10) -0.008(11) 0.000(10) 0.016(12) N3 0.000(13) 0.006(15) 0.13(4) -0.04(2) -0.021(16) -0.024(11) N4 0.000(17) 0.08(3) 0.25(7) -0.13(4) -0.01(3) 0.020(18) C1 0.000(12) 0.000(12) 0.000(12) -0.023(10) -0.002(9) 0.021(9) C2 0.16(6) 0.03(3) 0.000(17) -0.017(17) -0.06(2) -0.04(3) C3 0.000(13) 0.036(19) 0.03(2) -0.018(16) -0.023(12) 0.042(14) C4 0.05(2) 0.003(13) 0.05(2) 0.011(14) -0.040(18) -0.034(16) C5 1.6(3) 0.02(2) 0.60(16) 0.09(5) 1.0(2) 0.17(7) C6 0.06(3) 0.015(18) 0.09(4) -0.05(2) 0.06(3) -0.037(19) C7 0.60(19) 0.25(9) 0.00(2) 0.06(4) 0.03(5) 0.41(13) C8 0.03(2) 0.09(3) 0.05(2) 0.00(2) 0.05(2) -0.06(2) _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 N3 2.26(4) . ? Cd1 N1 2.43(6) . ? Cd1 I2 2.702(7) . ? Cd1 I1 2.730(7) . ? N1 C1 1.21(6) . ? N1 C3 1.49(5) . ? N2 C1 1.34(3) . ? N2 C4 1.37(5) . ? N2 C2 1.59(5) . ? N3 C5 1.18(18) . ? N3 C7 1.27(7) . ? N4 C6 1.24(8) . ? N4 C8 1.57(6) . ? N4 C5 1.67(8) . ? C1 C5 1.44(15) 1_655 ? C2 C3 1.20(6) . ? C5 C1 1.44(15) 1_455 ? C6 C7 1.44(14) . ? 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 N3 Cd1 N1 103.0(9) . . ? N3 Cd1 I2 113.3(9) . . ? N1 Cd1 I2 108.0(11) . . ? N3 Cd1 I1 101.5(9) . . ? N1 Cd1 I1 105.3(11) . . ? I2 Cd1 I1 123.67(8) . . ? C1 N1 C3 115(4) . . ? C1 N1 Cd1 135(3) . . ? C3 N1 Cd1 110(4) . . ? C1 N2 C4 130(3) . . ? C1 N2 C2 102(3) . . ? C4 N2 C2 127(3) . . ? C5 N3 C7 116(7) . . ? C5 N3 Cd1 112(3) . . ? C7 N3 Cd1 132(7) . . ? C6 N4 C8 124(7) . . ? C6 N4 C5 107(7) . . ? C8 N4 C5 129(7) . . ? N1 C1 N2 109(3) . . ? N1 C1 C5 116(4) . 1_655 ? N2 C1 C5 127(4) . 1_655 ? C3 C2 N2 110(3) . . ? C2 C3 N1 103(3) . . ? N3 C5 C1 153(4) . 1_455 ? N3 C5 N4 99(8) . . ? C1 C5 N4 100(7) 1_455 . ? N4 C6 C7 103(6) . . ? N3 C7 C6 111(9) . . ? _diffrn_measured_fraction_theta_max 0.476 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.476 _refine_diff_density_max 0.704 _refine_diff_density_min -0.647 _refine_diff_density_rms 0.152