#------------------------------------------------------------------------------ #$Date: 2020-03-05 10:23:12 +0200 (Thu, 05 Mar 2020) $ #$Revision: 249074 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557479.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_1557479 loop_ _publ_author_name 'Sundberg, Markku R.' 'Klinga, Martti' 'Uggla, Rolf' 'Bockelmann, Wolfgang' 'Valo, Jaana' _publ_section_title ; Crystal and Molecular Structure of trans-Di(benzoato-O)bis(1,3-diamino-2-hydroxypropane-N,N')copper(II) at 193 and 296 K ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 405 _journal_page_last 410 _journal_paper_doi 10.3891/acta.chem.scand.50-0405 _journal_volume 50 _journal_year 1996 _chemical_formula_sum 'C20 H30 Cu N4 O6' _chemical_formula_weight 486.03 _chemical_name_common ; trans-Di(benzoato-O)bis(1,3-diamino-2-hydroxypropane-N,N')copper(II) ; _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90. _cell_angle_beta 95.02(7) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 6.507(9) _cell_length_b 7.182(7) _cell_length_c 24.300(8) _cell_volume 1131(2) _diffrn_ambient_temperature 193 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 1.010 _exptl_crystal_density_diffrn 1.427 _exptl_crystal_F_000 510 _refine_ls_number_reflns 1985 _refine_ls_R_factor_gt 0.044 _refine_ls_wR_factor_gt 0.047 _cod_data_source_file Acta-Chem-Scand-1996-50-405-1.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557479 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+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 Cu Cu Uiso 0.50000 0.50000 0.50000 1.000 0.0280(2) . . . . O1 O Uiso 0.6005(3) 0.6956(3) 0.42374(9) 1.000 0.0346(7) . . . . O2 O Uiso 0.9410(3) 0.6593(3) 0.44127(9) 1.000 0.0399(8) . . . . O3 O Uiso 0.4012(4) 0.0225(3) 0.42770(10) 1.000 0.0370(8) . . . . N1 N Uiso 0.6849(4) 0.2825(4) 0.48150(10) 1.000 0.0317(9) . . . . N2 N Uiso 0.2720(4) 0.3849(4) 0.44910(10) 1.000 0.0334(9) . . . . C1 C Uiso 0.6921(5) 0.2306(5) 0.42320(10) 1.000 0.0340(10) . . . . C2 C Uiso 0.4829(5) 0.1709(4) 0.39690(10) 1.000 0.0330(10) . . . . C3 C Uiso 0.3209(6) 0.3236(5) 0.39390(10) 1.000 0.0350(10) . . . . C4 C Uiso 0.8145(5) 0.7833(4) 0.35400(10) 1.000 0.0310(10) . . . . C5 C Uiso 0.6503(6) 0.7914(5) 0.31380(10) 1.000 0.0400(10) . . . . C6 C Uiso 0.6764(7) 0.8688(6) 0.2625(2) 1.000 0.054(2) . . . . C7 C Uiso 0.8657(9) 0.9405(6) 0.2523(2) 1.000 0.062(2) . . . . C8 C Uiso 1.0279(7) 0.9322(7) 0.2919(2) 1.000 0.058(2) . . . . C9 C Uiso 1.0050(6) 0.8523(5) 0.3427(2) 1.000 0.0430(10) . . . . C10 C Uiso 0.7845(5) 0.7059(4) 0.41060(10) 1.000 0.0290(10) . . . . 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' Cu Cu 0.3201 1.2651 ' 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' O O 0.0106 0.0060 ' 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 O1 Cu N1 95.04(11) . . . yes O1 Cu N2 92.24(10) . . . yes O1 Cu O1 180.00 . . 3_666 yes O1 Cu N1 84.96(11) . . 3_666 yes O1 Cu N2 87.76(10) . . 3_666 yes N1 Cu N2 88.78(13) . . . yes O1 Cu N1 84.96(11) 3_666 . . yes N1 Cu N1 180.00 . . 3_666 yes N1 Cu N2 91.22(13) . . 3_666 yes O1 Cu N2 87.76(10) 3_666 . . yes N1 Cu N2 91.22(13) 3_666 . . yes N2 Cu N2 180.00 . . 3_666 yes O1 Cu N1 95.04(11) 3_666 . 3_666 yes O1 Cu N2 92.24(10) 3_666 . 3_666 yes N1 Cu N2 88.78(13) 3_666 . 3_666 yes Cu O1 C10 122.61(18) . . . yes Cu N1 C1 118.3(2) . . . yes Cu N2 C3 116.9(2) . . . yes N1 C1 C2 111.2(3) . . . yes O3 C2 C1 112.0(2) . . . yes O3 C2 C3 106.1(3) . . . yes C1 C2 C3 114.4(3) . . . no N2 C3 C2 113.0(2) . . . yes C5 C4 C9 121.2(3) . . . no C5 C4 C10 118.7(3) . . . no C9 C4 C10 120.1(3) . . . no C4 C5 C6 118.6(4) . . . no C5 C6 C7 119.6(4) . . . no C6 C7 C8 121.8(4) . . . no C7 C8 C9 119.1(4) . . . no C4 C9 C8 119.7(4) . . . no O1 C10 O2 126.4(2) . . . yes O1 C10 C4 116.5(3) . . . yes O2 C10 C4 117.1(3) . . . 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 Cu O1 2.400(4) . . yes Cu N1 2.041(4) . . yes Cu N2 1.996(4) . . yes Cu O1 2.400(4) . 3_666 yes Cu N1 2.041(4) . 3_666 yes Cu N2 1.996(4) . 3_666 yes O1 C10 1.264(4) . . yes O2 C10 1.238(4) . . yes O3 C2 1.414(4) . . yes N1 C1 1.413(4) . . yes N2 C3 1.422(4) . . yes C1 C2 1.506(5) . . no C2 C3 1.519(5) . . no C4 C5 1.359(5) . . no C4 C9 1.382(5) . . no C4 C10 1.460(4) . . no C5 C6 1.342(6) . . no C6 C7 1.375(7) . . no C7 C8 1.341(7) . . no C8 C9 1.335(7) . . 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 N1 Cu O1 C10 -40.1(2) . . . . no N2 Cu O1 C10 -129.0(2) . . . . no N1 Cu O1 C10 140.0(2) 3_666 . . . no N2 Cu O1 C10 51.0(2) 3_666 . . . no O1 Cu N1 C1 -43.8(2) . . . . no N2 Cu N1 C1 48.3(2) . . . . no O1 Cu N1 C1 136.2(2) 3_666 . . . no N2 Cu N1 C1 -131.7(2) 3_666 . . . no O1 Cu N2 C3 47.4(2) . . . . no N1 Cu N2 C3 -47.6(2) . . . . no O1 Cu N2 C3 -132.6(2) 3_666 . . . no N1 Cu N2 C3 132.4(2) 3_666 . . . no Cu O1 C10 O2 -18.9(4) . . . . no Cu O1 C10 C4 162.2(2) . . . . no Cu N1 C1 C2 -61.1(3) . . . . no Cu N2 C3 C2 62.2(3) . . . . no N1 C1 C2 O3 -57.1(4) . . . . no N1 C1 C2 C3 63.7(3) . . . . no O3 C2 C3 N2 58.8(3) . . . . no C1 C2 C3 N2 -65.2(4) . . . . no C9 C4 C5 C6 -0.2(5) . . . . no C10 C4 C5 C6 177.6(3) . . . . no C5 C4 C9 C8 1.5(6) . . . . no C10 C4 C9 C8 -176.3(4) . . . . no C5 C4 C10 O1 -17.6(4) . . . . no C5 C4 C10 O2 163.3(3) . . . . no C9 C4 C10 O1 160.2(3) . . . . no C9 C4 C10 O2 -18.8(4) . . . . no C4 C5 C6 C7 -1.2(6) . . . . no C5 C6 C7 C8 1.4(7) . . . . no C6 C7 C8 C9 -0.1(7) . . . . no C7 C8 C9 C4 -1.3(7) . . . . no