#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/46/2014693.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2014693 loop_ _publ_author_name 'Ayg\"un, Muhittin' 'Utlu, G\"okhan' 'G\"ok\,ce, Ayta\,c G\"urhan' 'Aky\"uz, Sevim' '\"Ozbey, S\"uheyla' _publ_section_title ; The two-dimensional coordination polymer poly[[bis(3-methylpyridine)cadmium(II)]-tetra-\m-cyano-nickel(II)] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m117 _journal_page_last m118 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Cd Ni (C N)4 (C6 H7 N)2]' _chemical_formula_moiety 'C16 H14 Cd N6 Ni' _chemical_formula_sum 'C16 H14 Cd N6 Ni' _chemical_formula_weight 461.44 _chemical_name_systematic ; poly[[bis(3-methylpyridine)cadmium(II)]-tetra-\m-cyano-nickel(II)] ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 107.060(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 16.5198(16) _cell_length_b 7.3512(7) _cell_length_c 7.6309(6) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.73 _cell_measurement_theta_min 10.62 _cell_volume 885.92(15) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1993)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ORTEPIII (Farrugia, 1997)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0246 _diffrn_reflns_av_sigmaI/netI 0.0250 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1793 _diffrn_reflns_theta_full 26.29 _diffrn_reflns_theta_max 26.29 _diffrn_reflns_theta_min 2.58 _diffrn_standards_decay_% 2.5 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.271 _exptl_absorpt_correction_T_max 0.580 _exptl_absorpt_correction_T_min 0.427 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.730 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 456 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.24 _refine_diff_density_max 1.396 _refine_diff_density_min -0.597 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 972 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0296 _refine_ls_R_factor_gt 0.0283 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.7317P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0828 _refine_ls_wR_factor_ref 0.0843 _reflns_number_gt 937 _reflns_number_total 972 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file gd1364.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/m' _cod_original_cell_volume 885.92(14) _cod_database_code 2014693 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cd1 0.0000 0.0000 0.0000 0.02228(18) Uani d S 1 . . Cd Ni1 0.0000 0.5000 -0.5000 0.0199(2) Uani d S 1 . . Ni N1 -0.14144(19) 0.0000 -0.0069(4) 0.0326(6) Uani d S 1 . . N N2 -0.02489(17) 0.2183(3) -0.2346(3) 0.0393(5) Uani d . 1 . . N C1 -0.2023(3) 0.0000 -0.1650(6) 0.0484(10) Uani d S 1 . . C H1 -0.1875 0.0000 -0.2736 0.046(16) Uiso d SR 1 . . H C2 -0.2868(3) 0.0000 -0.1739(7) 0.0628(14) Uani d S 1 . . C H2 -0.3282 0.0000 -0.2869 0.09(2) Uiso d SR 1 . . H C3 -0.3095(3) 0.0000 -0.0147(7) 0.0516(11) Uani d S 1 . . C H3 -0.3664 0.0000 -0.0188 0.09(2) Uiso d SR 1 . . H C4 -0.2478(3) 0.0000 0.1496(8) 0.0405(11) Uani d S 1 . . C C5 -0.1641(2) 0.0000 0.1464(5) 0.0378(8) Uani d S 1 . . C H5 -0.1215 0.0000 0.2577 0.051(13) Uiso d SR 1 . . H C6 -0.2670(4) 0.0000 0.3295(10) 0.072(2) Uani d S 1 . . C H6A -0.2150 0.0000 0.4277 0.109 Uiso calc SR 1 . . H H6B -0.2992 -0.1066 0.3381 0.109 Uiso calc PR 0.50 . . H H6C -0.2992 0.1066 0.3381 0.109 Uiso calc PR 0.50 . . H C7 -0.01635(16) 0.3228(3) -0.3393(3) 0.0265(5) Uani d . 1 . . C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 0.0332(3) 0.0169(2) 0.0209(2) 0.000 0.01449(17) 0.000 Ni1 0.0299(4) 0.0146(3) 0.0174(3) 0.000 0.0105(3) 0.000 N1 0.0357(15) 0.0353(16) 0.0289(14) 0.000 0.0126(12) 0.000 N2 0.0541(14) 0.0308(12) 0.0379(12) 0.0023(11) 0.0213(11) 0.0095(11) C1 0.046(2) 0.068(3) 0.0303(18) 0.000 0.0099(17) 0.000 C2 0.040(2) 0.093(4) 0.045(2) 0.000 -0.003(2) 0.000 C3 0.0312(19) 0.061(3) 0.062(3) 0.000 0.0129(19) 0.000 C4 0.039(2) 0.040(2) 0.049(3) 0.000 0.023(2) 0.000 C5 0.0356(19) 0.049(2) 0.0316(17) 0.000 0.0148(15) 0.000 C6 0.058(4) 0.108(6) 0.067(4) 0.000 0.043(3) 0.000 C7 0.0356(12) 0.0209(11) 0.0252(10) 0.0022(9) 0.0123(9) 0.0007(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cd1 N1 . 2.322(3) y Cd1 N1 5 2.322(3) ? Cd1 N2 6 2.349(2) ? Cd1 N2 2 2.349(2) ? Cd1 N2 5 2.349(2) ? Cd1 N2 . 2.349(2) ? Ni1 C7 6_565 1.863(2) ? Ni1 C7 2_554 1.863(2) ? Ni1 C7 . 1.863(2) y Ni1 C7 5_564 1.863(2) ? N1 C1 . 1.324(5) ? N1 C5 . 1.329(5) ? N2 C7 . 1.146(3) y C1 C2 . 1.378(7) ? C1 H1 . 0.9300 ? C2 C3 . 1.373(7) ? C2 H2 . 0.9300 ? C3 C4 . 1.365(8) ? C3 H3 . 0.9300 ? C4 C5 . 1.390(6) ? C4 C6 . 1.497(11) ? C5 H5 . 0.9301 ? C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? C6 H6C . 0.9600 ? 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' Cd Cd -0.8075 1.2024 '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' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Cd1 N1 . 5 180.0 y N1 Cd1 N2 . 6 91.87(8) y N1 Cd1 N2 5 6 88.13(8) y N1 Cd1 N2 . 2 88.13(8) ? N1 Cd1 N2 5 2 91.87(8) ? N2 Cd1 N2 6 2 180.00(8) y N1 Cd1 N2 . 5 88.13(8) ? N1 Cd1 N2 5 5 91.87(8) ? N2 Cd1 N2 6 5 93.82(12) ? N2 Cd1 N2 2 5 86.18(12) y N1 Cd1 N2 . . 91.87(8) ? N1 Cd1 N2 5 . 88.13(8) ? N2 Cd1 N2 6 . 86.18(12) y N2 Cd1 N2 2 . 93.82(12) y N2 Cd1 N2 5 . 180.0 y C7 Ni1 C7 6_565 2_554 180.00(15) ? C7 Ni1 C7 6_565 . 88.77(13) ? C7 Ni1 C7 2_554 . 91.23(13) ? C7 Ni1 C7 6_565 5_564 91.23(13) ? C7 Ni1 C7 2_554 5_564 88.77(13) ? C7 Ni1 C7 . 5_564 180.00(15) y C1 N1 C5 . . 117.9(3) ? C1 N1 Cd1 . . 120.7(3) y C5 N1 Cd1 . . 121.4(2) y C7 N2 Cd1 . . 163.5(2) ? N1 C1 C2 . . 122.2(4) ? N1 C1 H1 . . 118.9 ? C2 C1 H1 . . 118.9 ? C3 C2 C1 . . 119.5(4) ? C3 C2 H2 . . 120.2 ? C1 C2 H2 . . 120.3 ? C4 C3 C2 . . 119.3(4) ? C4 C3 H3 . . 120.4 ? C2 C3 H3 . . 120.4 ? C3 C4 C5 . . 117.6(5) ? C3 C4 C6 . . 122.7(6) ? C5 C4 C6 . . 119.7(6) ? N1 C5 C4 . . 123.6(4) ? N1 C5 H5 . . 118.2 ? C4 C5 H5 . . 118.2 ? C4 C6 H6A . . 109.5 ? C4 C6 H6B . . 109.5 ? H6A C6 H6B . . 109.5 ? C4 C6 H6C . . 109.5 ? H6A C6 H6C . . 109.5 ? H6B C6 H6C . . 109.5 ? N2 C7 Ni1 . . 177.2(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion N2 Cd1 N1 C1 6 -43.12(6) N2 Cd1 N1 C1 2 136.88(6) N2 Cd1 N1 C1 5 -136.88(6) N2 Cd1 N1 C1 . 43.12(6) N2 Cd1 N1 C5 6 136.88(6) N2 Cd1 N1 C5 2 -43.12(6) N2 Cd1 N1 C5 5 43.12(6) N2 Cd1 N1 C5 . -136.88(6) N1 Cd1 N2 C7 . 174.1(7) N1 Cd1 N2 C7 5 -5.9(7) N2 Cd1 N2 C7 6 -94.1(7) N2 Cd1 N2 C7 2 85.9(7) C5 N1 C1 C2 . 0.0 Cd1 N1 C1 C2 . 180.0 N1 C1 C2 C3 . 0.0 C1 C2 C3 C4 . 0.0 C2 C3 C4 C5 . 0.0 C2 C3 C4 C6 . 180.0 C1 N1 C5 C4 . 0.0 Cd1 N1 C5 C4 . 180.0 C3 C4 C5 N1 . 0.0 C6 C4 C5 N1 . 180.0