#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001998.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_2001998 loop_ _publ_author_name 'Olmstead, M. M.' 'Speier, G.' 'Szab\'o, L.' _publ_section_title ; Structure of [Cu(CN)(py)~2~] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 370 _journal_page_last 372 _journal_paper_doi 10.1107/S0108270192009326 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C11 H10 Cu N3' _chemical_formula_weight 247.8 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90.0 _cell_angle_beta 119.440(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 9.082(2) _cell_length_b 31.835(7) _cell_length_c 9.000(2) _cell_measurement_reflns_used 42 _cell_measurement_temperature 130 _cell_measurement_theta_max 18 _cell_measurement_theta_min 9 _cell_volume 2266.1(9) _diffrn_measurement_device 'Syntex P2~1~' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 5533 _diffrn_reflns_theta_max 55.0 _diffrn_standards_decay_% 1.4 _diffrn_standards_interval_count 197 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.90 _exptl_absorpt_correction_T_max 0.45 _exptl_absorpt_correction_T_min 0.33 _exptl_absorpt_correction_type empirical _exptl_crystal_density_diffrn 1.45 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.50 _refine_diff_density_max 0.41 _refine_diff_density_min -0.65 _refine_ls_goodness_of_fit_obs 1.60 _refine_ls_number_parameters 269 _refine_ls_number_reflns 2695 _refine_ls_R_factor_obs 0.032 _refine_ls_shift/esd_max 0.055 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = [\s^2^(F)+0.0003F^2^]^-1^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.035 _reflns_number_observed 2695 _reflns_number_total 2782 _reflns_observed_criterion F>4.0\s(F) _[local]_cod_data_source_file al1021.cif _[local]_cod_data_source_block al1021_structure_1_of_1 _[local]_cod_chemical_formula_sum_orig 'C11 H10 Cu1 N3' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0003F^2^]^-1^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = [\s^2^(F)+0.0003F^2^]^-1^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2266.0(10) _cod_database_code 2001998 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu(1) .7565 .219500(10) .3526 .0290(10) N(1) .9299(5) .24640(10) .5604(5) .0300(10) N(2) .9070(5) .20650(10) .2267(5) .0310(10) N(3) .7614(5) .15700(10) .4278(5) .0310(10) C(1) .5474(5) .23950(10) .1772(6) .025(2) C(2) .8341(8) .1914(2) .0734(8) .051(2) C(3) .9107(9) .1879(3) -.0269(9) .064(3) C(4) 1.0731(8) .2035(2) .0398(8) .050(3) C(5) 1.1515(8) .2196(2) .1998(9) .053(3) C(6) 1.0640(7) .2206(2) .2891(7) .046(2) C(7) .6448(8) .1294(2) .3243(7) .047(2) C(8) .6628(10) .0859(2) .3551(9) .059(4) C(9) .8001(10) .0718(2) .4955(12) .065(4) C(10) .9212(9) .0993(2) .6039(12) .070(4) C(11) .8942(7) .1419(2) .5657(8) .044(2) Cu(2) .07690(10) .46710(10) .29600(10) .0350(10) N(4) .0383(5) .48960(10) .4762(5) .035(2) N(5) -.0169(5) .40580(10) .2586(5) .0320(10) N(6) .3432(5) .45220(10) .4527(6) .038(2) C(12) .0442(6) .49410(10) .0947(6) .029(2) C(13) .0020(8) .3794(2) .1542(8) .047(3) C(14) -.0498(10) .3378(2) .1361(11) .068(4) C(15) -.1295(9) .3233(2) .2252(10) .067(3) C(16) -.1457(8) .3498(2) .3292(8) .060(3) C(17) -.0896(6) .3912(2) .3473(7) .042(2) C(18) .3939(9) .4276(2) .5911(8) .061(3) C(19) .5581(12) .4247(3) .7181(11) .061(3) C(20) .6799(10) .4478(3) .7002(16) .118(6) C(21) .6306(10) .4724(3) .5503(17) .100(6) C(22) .4651(9) .4732(2) .4455(11) .062(3) H(2) .7240 .1793 .0305 .062 H(3) .8512 .1776 -.1419 .074 H(4) 1.1316 .2017 -.0242 .065 H(5) 1.2640 .2306 .2477 .058 H(6) 1.1205 .2319 .4024 .058 H(7) .5454 .1403 .2273 .055 H(8) .5790 .0668 .2765 .062 H(9) .8134 .0421 .5163 .074 H(10) 1.0169 .0893 .7065 .076 H(11) .9777 .1617 .6397 .049 H(13) .0553 .3902 .0929 .057 H(14) -.0387 .3198 .0568 .079 H(15) -.1654 .2947 .2163 .072 H(16) -.1965 .3399 .3941 .057 H(17) -.1043 .4093 .4240 .046 H(18) .3099 .4112 .5996 .076 H(19) .5915 .4074 .8168 .089 H(20) .7962 .4470 .7878 .107 H(21) .7170 .4870 .5393 .100 H(22) .4341 .4904 .3468 .066 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag N(1) Cu(1) N(2) 99.4(2) yes N(2) Cu(1) N(3) 93.9(2) yes N(2) Cu(1) C(1) 104.9(2) yes Cu(1) N(1) C(1) 171.1(5) yes Cu(1) N(2) C(6) 121.9(4) no Cu(1) N(3) C(7) 120.9(3) no C(7) N(3) C(11) 117.3(4) no N(2) C(2) C(3) 124.5(6) no C(3) C(4) C(5) 119.3(8) no N(2) C(6) C(5) 123.5(5) no C(7) C(8) C(9) 118.6(5) no C(9) C(10) C(11) 117.7(6) no N(4) Cu(2) N(5) 104.5(2) yes N(5) Cu(2) N(6) 97.80(10) yes N(5) Cu(2) C(12) 114.2(2) yes Cu(2) N(4) C(12) 167.8(4) yes Cu(2) N(5) C(17) 120.5(3) no Cu(2) N(6) C(18) 119.6(5) no C(18) N(6) C(22) 115.2(5) no N(5) C(13) C(14) 122.0(8) no C(14) C(15) C(16) 117.9(6) no N(5) C(17) C(16) 121.1(6) no C(18) C(19) C(20) 117.9(9) no C(20) C(21) C(22) 113.7(10) no N(1) Cu(1) N(3) 103.10(10) yes N(1) Cu(1) C(1) 131.3(2) yes N(3) Cu(1) C(1) 116.3(2) yes Cu(1) N(2) C(2) 119.8(4) no C(2) N(2) C(6) 117.1(6) no Cu(1) N(3) C(11) 120.8(3) no Cu(1) C(1) N(1) 171.7(5) yes C(2) C(3) C(4) 117.2(6) no C(4) C(5) C(6) 118.3(6) no N(3) C(7) C(8) 122.2(5) no C(8) C(9) C(10) 120.4(5) no N(3) C(11) C(10) 123.7(5) no N(4) Cu(2) N(6) 97.9(2) yes N(4) Cu(2) C(12) 128.3(2) yes N(6) Cu(2) C(12) 108.8(2) yes Cu(2) N(5) C(13) 121.3(4) no C(13) N(5) C(17) 118.1(5) no Cu(2) N(6) C(22) 123.4(4) no Cu(2) C(12) N(4) 174.4(4) yes C(13) C(14) C(15) 119.2(8) no C(15) C(16) C(17) 121.7(8) no N(6) C(18) C(19) 123.3(8) no C(19) C(20) C(21) 119.8(7) no N(6) C(22) C(21) 129.7(9) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cu(1) N(1) 1.953(3) yes Cu(1) N(3) 2.096(4) yes N(1) C(1) 1.159(5) yes N(2) C(6) 1.327(7) no N(3) C(11) 1.325(6) no C(2) C(3) 1.389(13) no C(4) C(5) 1.355(9) no C(7) C(8) 1.407(7) no C(9) C(10) 1.370(9) no Cu(2) N(4) 1.956(5) yes Cu(2) N(6) 2.170(4) yes N(4) C(12) 1.162(7) yes N(5) C(17) 1.346(9) no N(6) C(22) 1.323(10) no C(13) C(14) 1.389(8) no C(15) C(16) 1.320(12) no C(18) C(19) 1.365(10) no C(20) C(21) 1.429(18) no Cu(1) N(2) 2.201(5) yes Cu(1) C(1) 1.886(4) yes N(2) C(2) 1.294(7) no N(3) C(7) 1.337(6) no C(1) N(1) 1.159(5) no C(3) C(4) 1.382(10) no C(5) C(6) 1.381(12) no C(8) C(9) 1.343(9) no C(10) C(11) 1.388(7) no Cu(2) N(5) 2.090(4) yes Cu(2) C(12) 1.893(5) yes N(5) C(13) 1.334(8) no N(6) C(18) 1.347(9) no C(12) N(4) 1.162(7) no C(14) C(15) 1.395(15) no C(16) C(17) 1.392(8) no C(19) C(20) 1.401(17) no C(21) C(22) 1.326(10) no