#------------------------------------------------------------------------------ #$Date: 2020-03-03 09:49:14 +0200 (Tue, 03 Mar 2020) $ #$Revision: 248645 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557431.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_1557431 loop_ _publ_author_name 'Colacio, Enrique' 'Dominquez-Vera, Jose M.' 'Escuer, Albert' 'Kivekas, Raikko' 'Klinga, Martti' 'Romerosa, Antonio' _publ_section_title ; Crystal Structure of [Ni(CTH)(NCS)2] with Linearly and Nonlinearly Coordinated Isothiocyanate Groups ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 178 _journal_page_last 180 _journal_paper_doi 10.3891/acta.chem.scand.50-0178 _journal_volume 50 _journal_year 1996 _chemical_formula_sum 'C18 H36 N6 Ni S2' _chemical_formula_weight 459.36 _chemical_name_common ; [Ni(CTH)(NCS)2] ; _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.22(3) _cell_angle_beta 97.53(3) _cell_angle_gamma 92.97(3) _cell_formula_units_Z 2 _cell_length_a 8.049(2) _cell_length_b 9.134(2) _cell_length_c 15.488(3) _cell_volume 1123.6(4) _diffrn_ambient_temperature 193 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 1.065 _exptl_crystal_density_diffrn 1.358 _exptl_crystal_F_000 492 _refine_ls_number_parameters 250 _refine_ls_number_reflns 2279 _refine_ls_R_factor_gt 0.0759 _refine_ls_wR_factor_gt 0.1749 _cod_data_source_file Acta-Chem-Scand-1996-50-178.cif _cod_data_source_block 1 _cod_database_code 1557431 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni Uiso 0.50000 0.50000 0.00000 1.000 0.0260(10) . . . . Ni2 Ni Uiso 0.50000 1.00000 0.50000 1.000 0.0300(10) . . . . S1 S Uiso 0.1985(3) 0.8000(3) -0.1843(2) 1.000 0.0570(10) . . . . S2 S Uiso 0.7149(3) 0.6117(2) 0.31670(10) 1.000 0.0450(10) . . . . N1 N Uiso 0.2869(8) 0.5798(7) -0.0756(4) 1.000 0.040(2) . . . . N10 N Uiso 0.4110(7) 0.5557(6) 0.1176(4) 1.000 0.0330(10) . . . . N14 N Uiso 0.4043(7) 0.2788(6) -0.0111(4) 1.000 0.0280(10) . . . . C1 C Uiso 0.2467(9) 0.6680(8) -0.1215(5) 1.000 0.035(2) . . . . C11 C Uiso 0.2476(8) 0.4810(8) 0.1260(5) 1.000 0.033(2) . . . . C12 C Uiso 0.2611(9) 0.3152(8) 0.1181(4) 1.000 0.033(2) . . . . C13 C Uiso 0.2506(9) 0.2331(7) 0.0276(5) 1.000 0.030(2) . . . . C15 C Uiso 0.4112(9) 0.2218(7) -0.1021(5) 1.000 0.034(2) . . . . C16 C Uiso 0.5817(7) 0.2818(6) -0.1286(4) 1.000 0.037(2) . . . . C17 C Uiso 0.1898(7) 0.5286(6) 0.2127(4) 1.000 0.056(2) . . . . C18 C Uiso 0.2526(10) 0.0680(9) 0.0417(5) 1.000 0.048(2) . . . . C19 C Uiso 0.0917(9) 0.2635(9) -0.0315(5) 1.000 0.041(2) . . . . N2 N Uiso 0.6095(8) 0.8375(7) 0.4243(4) 1.000 0.039(2) . . . . N20 N Uiso 0.3235(7) 1.0368(7) 0.3944(4) 1.000 0.0350(10) . . . . N24 N Uiso 0.3422(7) 0.8479(7) 0.5521(4) 1.000 0.0360(10) . . . . C2 C Uiso 0.6562(9) 0.7457(8) 0.3798(5) 1.000 0.032(2) . . . . C21 C Uiso 0.2160(9) 0.9058(8) 0.3571(4) 1.000 0.033(2) . . . . C22 C Uiso 0.1176(9) 0.8451(8) 0.4265(5) 1.000 0.038(2) . . . . C23 C Uiso 0.2026(9) 0.7522(8) 0.4970(5) 1.000 0.036(2) . . . . C25 C Uiso 0.4562(9) 0.7721(8) 0.6157(5) 1.000 0.041(2) . . . . C26 C Uiso 0.5803(10) 0.8875(9) 0.6669(5) 1.000 0.049(2) . . . . C27 C Uiso 0.0926(10) 0.9406(9) 0.2791(5) 1.000 0.046(2) . . . . C28 C Uiso 0.0715(9) 0.7085(9) 0.5538(5) 1.000 0.046(2) . . . . C29 C Uiso 0.2683(10) 0.6146(8) 0.4552(5) 1.000 0.044(2) . . . . 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' 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' S S 0.1246 0.1234 ' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ni1 N10 92.8(2) . . . yes N1 Ni1 N14 95.4(2) . . . yes N1 Ni1 N1 180.00 . . 2_665 yes N1 Ni1 N10 87.2(2) . . 2_665 yes N1 Ni1 N14 84.6(2) . . 2_665 yes N10 Ni1 N14 95.2(2) . . . yes N1 Ni1 N10 87.2(2) 2_665 . . yes N10 Ni1 N10 180.00 . . 2_665 yes N10 Ni1 N14 84.8(2) . . 2_665 yes N1 Ni1 N14 84.6(2) 2_665 . . yes N10 Ni1 N14 84.8(2) 2_665 . . yes N14 Ni1 N14 180.00 . . 2_665 yes N1 Ni1 N10 92.8(2) 2_665 . 2_665 yes N1 Ni1 N14 95.4(2) 2_665 . 2_665 yes N10 Ni1 N14 95.2(2) 2_665 . 2_665 yes N24 Ni2 N24 180.00 . . 2_676 yes N2 Ni2 N20 91.8(2) 2_676 . 2_676 yes N2 Ni2 N24 94.6(2) 2_676 . 2_676 yes N20 Ni2 N24 94.9(2) 2_676 . 2_676 yes N2 Ni2 N20 88.2(2) 2_676 . . yes N2 Ni2 N20 91.8(2) . . . yes N2 Ni2 N24 94.6(2) . . . yes N2 Ni2 N2 180.00 . . 2_676 yes N2 Ni2 N20 88.2(2) . . 2_676 yes N2 Ni2 N24 85.4(2) . . 2_676 yes N20 Ni2 N24 94.9(2) . . . yes N2 Ni2 N24 85.4(2) 2_676 . . yes N20 Ni2 N20 180.00 . . 2_676 yes N20 Ni2 N24 85.1(2) . . 2_676 yes N20 Ni2 N24 85.1(2) 2_676 . . yes Ni1 N1 C1 143.1(6) . . . yes C11 N10 C16 115.6(5) . . 2_665 yes Ni1 N10 C11 114.1(4) . . . yes Ni1 N10 C16 106.5(4) . . 2_665 yes Ni1 N14 C13 121.8(4) . . . yes Ni1 N14 C15 106.4(4) . . . yes C13 N14 C15 116.4(5) . . . yes S1 C1 N1 176.7(7) . . . yes N10 C11 C12 109.8(5) . . . yes N10 C11 C17 111.1(6) . . . yes C12 C11 C17 109.9(6) . . . no C11 C12 C13 119.6(6) . . . no N14 C13 C12 107.9(6) . . . yes N14 C13 C18 109.0(6) . . . yes N14 C13 C19 111.1(6) . . . yes C12 C13 C18 106.8(6) . . . no C12 C13 C19 111.9(6) . . . no C18 C13 C19 110.1(6) . . . no N14 C15 C16 107.7(5) . . . yes N10 C16 C15 108.3(5) 2_665 . . yes Ni2 N2 C2 174.5(6) . . . yes Ni2 N20 C21 114.6(4) . . . yes Ni2 N20 C26 105.3(4) . . 2_676 yes C21 N20 C26 116.3(6) . . 2_676 yes Ni2 N24 C23 123.4(5) . . . yes Ni2 N24 C25 105.1(4) . . . yes C23 N24 C25 116.2(6) . . . yes S2 C2 N2 177.6(7) . . . yes N20 C21 C22 110.4(5) . . . yes N20 C21 C27 111.5(6) . . . yes C22 C21 C27 109.1(6) . . . no C21 C22 C23 120.9(6) . . . no N24 C23 C22 108.0(6) . . . yes N24 C23 C28 109.2(6) . . . yes N24 C23 C29 111.7(6) . . . yes C22 C23 C28 107.5(6) . . . no C22 C23 C29 110.8(6) . . . no C28 C23 C29 109.5(6) . . . no N24 C25 C26 107.9(6) . . . yes N20 C26 C25 109.4(6) 2_676 . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni1 N1 2.139(6) . . yes Ni1 N10 2.082(6) . . yes Ni1 N14 2.111(6) . . yes Ni1 N1 2.139(6) . 2_665 yes Ni1 N10 2.082(6) . 2_665 yes Ni1 N14 2.111(6) . 2_665 yes Ni2 N2 2.122(6) . 2_676 yes Ni2 N20 2.080(6) . 2_676 yes Ni2 N24 2.108(6) . 2_676 yes Ni2 N20 2.080(6) . . yes Ni2 N24 2.108(6) . . yes Ni2 N2 2.122(6) . . yes S1 C1 1.635(8) . . yes S2 C2 1.638(8) . . yes N1 C1 1.145(10) . . yes N10 C16 1.479(8) . 2_665 yes N10 C11 1.476(9) . . yes N14 C13 1.497(9) . . yes N14 C15 1.475(10) . . yes C11 C12 1.521(10) . . no C11 C17 1.519(10) . . no C12 C13 1.530(10) . . no C13 C18 1.540(10) . . no C13 C19 1.523(11) . . no C15 C16 1.567(9) . . no N2 C2 1.155(10) . . yes N20 C21 1.475(9) . . yes N20 C26 1.488(10) . 2_676 yes N24 C23 1.514(10) . . yes N24 C25 1.490(10) . . yes C21 C22 1.535(10) . . no C21 C27 1.524(10) . . no C22 C23 1.543(11) . . no C23 C28 1.516(11) . . no C23 C29 1.522(11) . . no C25 C26 1.516(11) . . no 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N10 Ni1 N1 C1 114.5(10) . . . . no N14 Ni1 N1 C1 -150.0(10) . . . . no N10 Ni1 N1 C1 -65.5(10) 2_665 . . . no N14 Ni1 N1 C1 30.0(10) 2_665 . . . no N1 Ni1 N10 C11 60.4(5) . . . . no N1 Ni1 N10 C16 -68.3(4) . . . 2_665 no N14 Ni1 N10 C11 -35.2(5) . . . . no N14 Ni1 N10 C16 -163.9(4) . . . 2_665 no N1 Ni1 N10 C11 -119.6(5) 2_665 . . . no N14 Ni1 N10 C11 144.8(5) 2_665 . . . no N1 Ni1 N14 C13 -64.7(5) . . . . no N1 Ni1 N14 C15 72.0(4) . . . . no N10 Ni1 N14 C13 28.6(5) . . . . no N10 Ni1 N14 C15 165.3(4) . . . . no N1 Ni1 N14 C13 115.3(5) 2_665 . . . no N1 Ni1 N14 C15 -108.0(4) 2_665 . . . no N10 Ni1 N14 C13 -151.4(5) 2_665 . . . no N10 Ni1 N14 C15 -14.8(4) 2_665 . . . no N1 Ni1 N10 C16 -111.7(4) . . 2_665 . no N14 Ni1 N10 C16 -16.1(4) . . 2_665 . no N20 Ni2 N24 C23 -152.1(5) 2_676 . . . no N20 Ni2 N24 C25 -15.5(4) 2_676 . . . no N2 Ni2 N20 C26 -109.3(5) . . 2_676 . no N24 Ni2 N20 C26 -14.6(5) . . 2_676 . no N2 Ni2 N20 C21 58.5(5) . . . . no N2 Ni2 N20 C26 -70.7(5) . . . 2_676 no N24 Ni2 N20 C21 -36.3(5) . . . . no N24 Ni2 N20 C26 -165.4(5) . . . 2_676 no N2 Ni2 N20 C21 -121.5(5) 2_676 . . . no N24 Ni2 N20 C21 143.7(5) 2_676 . . . no N2 Ni2 N24 C23 -64.3(5) . . . . no N2 Ni2 N24 C25 72.3(5) . . . . no N20 Ni2 N24 C23 27.9(5) . . . . no N20 Ni2 N24 C25 164.5(4) . . . . no N2 Ni2 N24 C23 115.7(5) 2_676 . . . no N2 Ni2 N24 C25 -107.7(5) 2_676 . . . no Ni1 N10 C11 C12 59.1(6) . . . . no Ni1 N10 C11 C17 -179.2(4) . . . . no C16 N10 C11 C12 -177.0(5) 2_665 . . . no C11 N10 C16 C15 -170.6(6) . . 2_665 2_665 no C16 N10 C11 C17 -55.3(7) 2_665 . . . no Ni1 N14 C13 C18 -157.6(5) . . . . no Ni1 N14 C13 C19 80.9(7) . . . . no C15 N14 C13 C12 -174.7(5) . . . . no C15 N14 C13 C18 69.8(7) . . . . no C15 N14 C13 C19 -51.8(7) . . . . no Ni1 N14 C15 C16 41.2(5) . . . . no Ni1 N14 C13 C12 -42.0(7) . . . . no C13 N14 C15 C16 -179.5(5) . . . . no C17 C11 C12 C13 156.8(6) . . . . no N10 C11 C12 C13 -80.8(8) . . . . no C11 C12 C13 N14 67.9(8) . . . . no C11 C12 C13 C19 -54.6(8) . . . . no C11 C12 C13 C18 -175.1(6) . . . . no N14 C15 C16 N10 -57.8(6) . . . 2_665 no Ni2 N20 C21 C22 59.8(7) . . . . no Ni2 N20 C21 C27 -178.9(5) . . . . no C26 N20 C21 C22 -176.8(6) 2_676 . . . no C26 N20 C21 C27 -55.4(8) 2_676 . . . no C21 N20 C26 C25 -170.8(6) . . 2_676 2_676 no Ni2 N24 C23 C22 -38.9(7) . . . . no Ni2 N24 C23 C28 -155.6(5) . . . . no Ni2 N24 C23 C29 83.1(7) . . . . no C25 N24 C23 C22 -171.3(6) . . . . no C25 N24 C23 C28 72.1(8) . . . . no C25 N24 C23 C29 -49.2(8) . . . . no Ni2 N24 C25 C26 42.6(6) . . . . no C23 N24 C25 C26 -177.2(6) . . . . no N20 C21 C22 C23 -78.2(8) . . . . no C27 C21 C22 C23 158.9(7) . . . . no C21 C22 C23 N24 63.0(8) . . . . no C21 C22 C23 C28 -179.3(6) . . . . no C21 C22 C23 C29 -59.6(9) . . . . no N24 C25 C26 N20 -59.2(8) . . . 2_676 no