#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/26/2012638.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_2012638 loop_ _publ_author_name 'Tri\catena-Poly[[[dicyanoargentato(I)-\kN]bis(4-methylpyridine-\kN)copper(II)]-\m-dicyanoargentato(I)-\k^2^N:N'] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m246 _journal_page_last m248 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Ag2 Cu (C N)4 (C6 H7 N)2]' _chemical_formula_moiety 'C16 H14 Ag2 Cu N6' _chemical_formula_sum 'C16 H14 Ag2 Cu N6' _chemical_formula_weight 569.61 _chemical_name_systematic ; Poly[[bis(4-methylpyridine-\kN)copper(II)]-bis-\m-[[dicyanoargentate(I)- \k^2^N:N']] ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90 _cell_angle_beta 107.95(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.752(3) _cell_length_b 17.795(3) _cell_length_c 9.594(3) _cell_measurement_reflns_used 6639 _cell_measurement_temperature 220(2) _cell_measurement_theta_max 26.05 _cell_measurement_theta_min 1.65 _cell_volume 1908.7(9) _computing_cell_refinement 'CELL in IPDS' _computing_data_collection 'EXPOSE in IPDS (Stoe & Cie, 1999)' _computing_data_reduction 'INTEGRATE in IPDS' _computing_molecular_graphics 'DIAMOND (Brandenburg, 1999)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 220(2) _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_measurement_method \f _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 0.033 _diffrn_reflns_av_sigmaI/netI 0.024 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 6594 _diffrn_reflns_theta_full 25.95 _diffrn_reflns_theta_max 25.83 _diffrn_reflns_theta_min 2.14 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.146 _exptl_absorpt_correction_T_max 0.859 _exptl_absorpt_correction_T_min 0.674 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'Please provide reference' _exptl_crystal_colour 'pale blue' _exptl_crystal_density_diffrn 1.982 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1100 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.27 _refine_diff_density_min -0.52 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 119 _refine_ls_number_reflns 1835 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.010 _refine_ls_R_factor_all 0.025 _refine_ls_R_factor_gt 0.019 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.031P)^2^+0.277P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.047 _refine_ls_wR_factor_ref 0.049 _reflns_number_gt 1591 _reflns_number_total 1835 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file jz1492.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_original_cell_volume 1908.7(8) _cod_database_code 2012638 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' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 Ag2 0.5000 0.714195(14) 0.2500 0.02997(9) Uani d S 1 . . Ag Cu1 0.5000 0.42233(2) 0.2500 0.01632(10) Uani d S 1 . . Cu Ag1 0.7500 0.2500 0.0000 0.03079(9) Uani d S 1 . . Ag N1 0.60216(17) 0.35189(11) 0.1625(2) 0.0232(4) Uani d . 1 . . N C1 0.6558(2) 0.31594(13) 0.1054(3) 0.0243(5) Uani d . 1 . . C N2 0.5000 0.53387(17) 0.2500 0.0248(6) Uani d S 1 . . N C2 0.5000 0.59826(19) 0.2500 0.0248(7) Uani d S 1 . . C N3 0.5000 0.89354(18) 0.2500 0.0526(11) Uani d S 1 . . N C3 0.5000 0.8297(2) 0.2500 0.0365(9) Uani d S 1 . . C N10 0.36819(17) 0.42009(10) 0.0536(2) 0.0206(4) Uani d . 1 . . N C11 0.3307(2) 0.35279(13) -0.0070(3) 0.0256(5) Uani d . 1 . . C H11 0.3654 0.3096 0.0429 0.031 Uiso calc R 1 . . H C12 0.2437(2) 0.34528(15) -0.1389(3) 0.0297(6) Uani d . 1 . . C H12 0.2204 0.2976 -0.1767 0.036 Uiso calc R 1 . . H C13 0.1897(2) 0.40831(16) -0.2169(3) 0.0291(6) Uani d . 1 . . C C14 0.2285(2) 0.47735(15) -0.1537(3) 0.0320(6) Uani d . 1 . . C H14 0.1947 0.5213 -0.2010 0.038 Uiso calc R 1 . . H C15 0.3165(2) 0.48088(14) -0.0213(3) 0.0281(5) Uani d . 1 . . C H15 0.3416 0.5280 0.0184 0.034 Uiso calc R 1 . . H C16 0.0963(2) 0.40301(19) -0.3636(3) 0.0437(7) Uani d . 1 . . C H16A 0.0519 0.3573 -0.3690 0.052 Uiso calc R 1 . . H H16B 0.1341 0.4033 -0.4392 0.052 Uiso calc R 1 . . H H16C 0.0430 0.4451 -0.3766 0.052 Uiso calc R 1 . . H 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 Ag2 0.03663(16) 0.01458(13) 0.03291(17) 0.000 0.00222(11) 0.000 Cu1 0.02032(19) 0.01236(18) 0.0166(2) 0.000 0.00621(15) 0.000 Ag1 0.03842(16) 0.03343(16) 0.02601(16) 0.01822(11) 0.01801(12) 0.00097(12) N1 0.0261(10) 0.0250(10) 0.0204(10) 0.0061(8) 0.0099(8) -0.0003(9) C1 0.0269(12) 0.0275(13) 0.0184(12) 0.0066(10) 0.0069(10) 0.0026(10) N2 0.0309(14) 0.0209(15) 0.0202(14) 0.000 0.0045(11) 0.000 C2 0.0310(18) 0.0185(18) 0.0232(19) 0.000 0.0057(14) 0.000 N3 0.060(2) 0.0199(18) 0.057(3) 0.000 -0.0131(19) 0.000 C3 0.037(2) 0.0231(19) 0.036(2) 0.000 -0.0076(16) 0.000 N10 0.0235(9) 0.0193(9) 0.0194(10) -0.0008(7) 0.0072(8) -0.0009(8) C11 0.0329(13) 0.0198(11) 0.0243(13) -0.0032(9) 0.0090(10) 0.0009(10) C12 0.0327(13) 0.0295(13) 0.0263(14) -0.0099(10) 0.0083(11) -0.0068(11) C13 0.0213(12) 0.0431(15) 0.0236(14) -0.0008(10) 0.0078(10) -0.0024(11) C14 0.0313(12) 0.0303(14) 0.0300(14) 0.0075(10) 0.0029(10) 0.0036(11) C15 0.0298(12) 0.0222(12) 0.0283(13) 0.0036(9) 0.0029(10) -0.0006(10) C16 0.0353(15) 0.061(2) 0.0279(16) -0.0008(13) 0.0004(12) -0.0023(14) 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 Ag2 C3 . 2.055(4) yes Ag2 C2 . 2.063(3) yes Ag2 Ag1 4_655 3.2322(13) ? Ag2 Ag1 3_455 3.2322(13) ? Cu1 N2 . 1.985(3) yes Cu1 N10 . 2.038(2) yes Cu1 N10 2_655 2.038(2) ? Cu1 N1 2_655 2.0827(19) ? Cu1 N1 . 2.0827(19) yes Ag1 C1 7_655 2.077(2) ? Ag1 C1 . 2.077(2) yes Ag1 Ag2 3_545 3.2322(12) yes Ag1 Ag2 5_665 3.2322(12) ? N1 C1 . 1.149(3) yes N2 C2 . 1.146(5) yes N3 C3 . 1.137(5) yes N10 C15 . 1.337(3) ? N10 C11 . 1.345(3) ? C11 C12 . 1.367(4) ? C11 H11 . 0.9300 ? C12 C13 . 1.388(4) ? C12 H12 . 0.9300 ? C13 C14 . 1.384(4) ? C13 C16 . 1.497(4) ? C14 C15 . 1.370(4) ? C14 H14 . 0.9300 ? C15 H15 . 0.9300 ? C16 H16A . 0.9600 ? C16 H16B . 0.9600 ? C16 H16C . 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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 C3 Ag2 C2 . . 180.0 yes C3 Ag2 Ag1 . 4_655 78.631(6) ? C2 Ag2 Ag1 . 4_655 101.369(6) ? C3 Ag2 Ag1 . 3_455 78.631(6) ? C2 Ag2 Ag1 . 3_455 101.369(6) ? Ag1 Ag2 Ag1 4_655 3_455 157.262(13) yes N2 Cu1 N10 . . 91.12(5) yes N2 Cu1 N10 . 2_655 91.12(5) ? N10 Cu1 N10 . 2_655 177.76(11) yes N2 Cu1 N1 . 2_655 127.00(6) ? N10 Cu1 N1 . 2_655 89.57(8) ? N10 Cu1 N1 2_655 2_655 89.09(8) ? N2 Cu1 N1 . . 127.00(6) yes N10 Cu1 N1 . . 89.09(8) yes N10 Cu1 N1 2_655 . 89.57(8) yes N1 Cu1 N1 2_655 . 106.00(11) yes C1 Ag1 C1 7_655 . 180.0 yes C1 Ag1 Ag2 7_655 3_545 75.58(7) ? C1 Ag1 Ag2 . 3_545 104.42(7) ? C1 Ag1 Ag2 7_655 5_665 104.42(7) ? C1 Ag1 Ag2 . 5_665 75.58(7) ? Ag2 Ag1 Ag2 3_545 5_665 180.0 yes C1 N1 Cu1 . . 175.2(2) yes N1 C1 Ag1 . . 179.0(2) yes C2 N2 Cu1 . . 180.0 yes N2 C2 Ag2 . . 180.0 yes N3 C3 Ag2 . . 180.0 yes C15 N10 C11 . . 117.0(2) ? C15 N10 Cu1 . . 124.86(16) ? C11 N10 Cu1 . . 118.13(16) ? N10 C11 C12 . . 122.6(2) ? N10 C11 H11 . . 118.7 ? C12 C11 H11 . . 118.7 ? C11 C12 C13 . . 120.5(2) ? C11 C12 H12 . . 119.8 ? C13 C12 H12 . . 119.8 ? C14 C13 C12 . . 116.6(2) ? C14 C13 C16 . . 121.0(3) ? C12 C13 C16 . . 122.4(3) ? C15 C14 C13 . . 120.0(2) ? C15 C14 H14 . . 120.0 ? C13 C14 H14 . . 120.0 ? N10 C15 C14 . . 123.3(2) ? N10 C15 H15 . . 118.3 ? C14 C15 H15 . . 118.3 ? C13 C16 H16A . . 109.5 ? C13 C16 H16B . . 109.5 ? H16A C16 H16B . . 109.5 ? C13 C16 H16C . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? _cod_database_fobs_code 2012638