#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010187.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_2010187 loop_ _publ_author_name 'Parker, O. Jerry' 'Wilson, Billie L.' 'Breneman, Gary L.' _publ_contact_author ; Dr. G. L. Breneman Department of Chemistry and Biochemistry, MS#74 Eastern Washington University Cheney, WA 99004 USA ; _publ_section_title ; (2,2'-Bipyridine)bis(thiocyanato-N)copper(II), [Cu(bipy)(NCS)~2~] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1681 _journal_page_last 1683 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety '[Cu (NCS)2 (C10 H8 N2 )]' _chemical_formula_sum 'C12 H8 Cu N4 S2' _chemical_formula_weight 335.892 _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_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 95.100(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.0840(10) _cell_length_b 15.5570(10) _cell_length_c 10.518(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 21.39 _cell_measurement_theta_min 15.33 _cell_volume 1317.5(3) _computing_cell_refinement ' Enraf Nonius CAD4 software' _computing_data_collection ' CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'MolEN (Fair, 1990)' _computing_publication_material 'MolEN (Fair, 1990)' _computing_structure_refinement 'MolEN (Fair, 1990)' _computing_structure_solution 'MolEN (Fair, 1990)' _diffrn_measurement_device ' Enraf Nonius CAD4 diffractometer' _diffrn_measurement_method \q/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1682 _diffrn_reflns_theta_max 25.0 _diffrn_standards_decay_% 1.98 _diffrn_standards_interval_time 167 _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 1.96 _exptl_absorpt_correction_T_max .999 _exptl_absorpt_correction_T_min .882 _exptl_absorpt_correction_type '\y scan' _exptl_crystal_colour 'dark green' _exptl_crystal_density_diffrn 1.69 _exptl_crystal_description prism _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.91 _refine_diff_density_min -0.51 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.63 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 103 _refine_ls_number_reflns 1177 _refine_ls_R_factor_obs 0.041 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ' calc w = 1/[\s^2^(F)+0.0004F^2^]' _refine_ls_wR_factor_obs 0.050 _reflns_number_observed 1177 _reflns_number_total 1599 _reflns_observed_criterion I>3sigma(I) _[local]_cod_data_source_file hr1026.cif _[local]_cod_data_source_block GLB _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 2010187 loop_ _symmetry_equiv_pos_as_xyz X,Y,Z -X,Y,1/2-Z -X,-Y,-Z X,-Y,1/2+Z 1/2+X,1/2+Y,Z 1/2-X,1/2+Y,1/2-Z 1/2-X,1/2-Y,-Z 1/2+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 Cu 1.000 0.09919(3) 0.750 0.03860(10) S 0.72820(10) -0.09246(7) 0.45580(10) 0.0602(2) N1 0.8721(4) 0.0161(2) 0.6436(3) 0.0393(6) N2 0.8490(3) 0.1970(2) 0.6971(2) 0.0301(6) C1 0.8110(4) -0.0284(2) 0.5654(3) 0.0351(7) C2 0.6915(4) 0.1901(2) 0.6449(3) 0.0350(7) C3 0.5945(4) 0.2614(2) 0.6145(3) 0.0410(9) C4 0.6610(4) 0.3420(2) 0.6373(3) 0.0438(9) C5 0.8227(4) 0.3495(2) 0.6911(3) 0.0404(9) C6 0.9125(4) 0.2759(2) 0.7201(3) 0.0296(6) H2 0.653(4) 0.130(2) 0.632(3) 0.040(10) H3 0.489(4) 0.251(2) 0.577(3) 0.044(9) H4 0.609(5) 0.392(2) 0.621(3) 0.060(10) H5 0.860(4) 0.405(2) 0.705(3) 0.040(10) 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 Cu 0.0460(3) 0.0233(2) 0.0421(3) 0 -0.0212(2) 0 S 0.0629(6) 0.0646(5) 0.0509(5) -0.0229(4) -0.0073(5) -0.0204(4) N1 0.0440(10) 0.0300(10) 0.0420(10) -0.0020(10) -0.0090(10) -0.0050(10) N2 0.0340(10) 0.0290(10) 0.0260(10) 0.0020(10) -0.0040(10) 0.0030(10) C1 0.035(2) 0.0310(10) 0.039(2) 0.0000(10) -0.0040(10) 0.0030(10) C2 0.035(2) 0.0370(10) 0.0320(10) -0.0010(10) -0.0020(10) 0.0030(10) C3 0.035(2) 0.053(2) 0.035(2) 0.006(2) -0.0010(10) 0.0070(10) C4 0.048(2) 0.041(2) 0.042(2) 0.0160(10) 0.001(2) 0.0040(10) C5 0.052(2) 0.0280(10) 0.040(2) 0.0050(10) 0.000(2) 0.0000(10) C6 0.038(2) 0.0290(10) 0.0210(10) 0.0000(10) 0.0010(10) 0.0010(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu S . 4_555 3.2200(10) yes Cu N1 . . 1.946(3) yes Cu N2 . . 1.998(2) yes S C1 . . 1.622(3) yes N1 C1 . . 1.153(4) yes N2 C2 . . 1.345(4) yes N2 C6 . . 1.345(4) yes C2 C3 . . 1.379(5) yes C3 C4 . . 1.378(5) yes C4 C5 . . 1.382(5) yes C5 C6 . . 1.376(4) yes C6 C6 . 2_756 1.496(6) yes 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S Cu S 4_555 . 3_756 176.27(4) yes N1 Cu N1 . . 2_756 96.7(2) yes N1 Cu N2 . . . 93.80(10) yes N1 Cu N2 . . 2_756 161.10(10) yes N2 Cu N2 . . 2_756 80.90(10) yes S Cu N1 4_555 . 2_756 87.20(10) yes S Cu N2 4_555 . 2_756 105.90(10) yes S Cu N1 4_555 . . 90.30(10) yes S Cu N2 4_555 . . 77.00(10) yes Cu S C1 . 4_555 4_555 103.60(10) yes Cu N1 C1 . . . 169.1(3) yes Cu N2 C2 . . . 125.8(2) yes Cu N2 C6 . . . 115.5(2) yes C2 N2 C6 . . . 118.6(3) yes S C1 N1 . . . 178.7(3) yes N2 C2 C3 . . . 121.9(3) yes C2 C3 C4 . . . 119.1(3) yes C3 C4 C5 . . . 119.2(3) yes C4 C5 C6 . . . 118.8(3) yes N2 C6 C5 . . . 122.3(3) yes N2 C6 C6 . . 2_756 114.0(2) yes C5 C6 C6 . . 2_756 123.6(2) yes _journal_paper_doi 10.1107/S0108270194006980