#------------------------------------------------------------------------------ #$Date: 2020-03-05 10:23:23 +0200 (Thu, 05 Mar 2020) $ #$Revision: 249075 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557480.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_1557480 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 95.12(2) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 6.519(2) _cell_length_b 7.205(2) _cell_length_c 24.445(5) _cell_volume 1143.6(5) _diffrn_ambient_temperature 296 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.996 _exptl_crystal_density_diffrn 1.404 _exptl_crystal_F_000 510 _refine_ls_number_reflns 1755 _refine_ls_R_factor_gt 0.049 _refine_ls_wR_factor_gt 0.045 _cod_data_source_file Acta-Chem-Scand-1996-50-405-2.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557480 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 0.0417(2) . . . . O1 O Uiso 0.6041(4) 0.6988(4) 0.42450(10) 1.000 0.0500(10) . . . . O2 O Uiso 0.9409(4) 0.6591(4) 0.44130(10) 1.000 0.0590(10) . . . . O3 O Uiso 0.4018(5) 0.0245(4) 0.42760(10) 1.000 0.0540(10) . . . . N1 N Uiso 0.6846(6) 0.2843(5) 0.4816(2) 1.000 0.0480(10) . . . . N2 N Uiso 0.2731(5) 0.3855(5) 0.4493(2) 1.000 0.0450(10) . . . . C1 C Uiso 0.6917(7) 0.2317(6) 0.4233(2) 1.000 0.049(2) . . . . C2 C Uiso 0.4813(7) 0.1720(6) 0.3978(2) 1.000 0.0490(10) . . . . C3 C Uiso 0.3216(8) 0.3250(7) 0.3942(2) 1.000 0.053(2) . . . . C4 C Uiso 0.8165(6) 0.7822(6) 0.3550(2) 1.000 0.0450(10) . . . . C5 C Uiso 0.6528(8) 0.7926(7) 0.3148(2) 1.000 0.060(2) . . . . C6 C Uiso 0.6790(10) 0.8674(9) 0.2640(2) 1.000 0.081(2) . . . . C7 C Uiso 0.8670(10) 0.9365(9) 0.2539(2) 1.000 0.093(3) . . . . C8 C Uiso 1.0280(10) 0.9287(9) 0.2927(2) 1.000 0.086(3) . . . . C9 C Uiso 1.0046(8) 0.8506(8) 0.3430(2) 1.000 0.064(2) . . . . C10 C Uiso 0.7847(7) 0.7070(6) 0.4116(2) 1.000 0.0430(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 94.01(14) . . . yes O1 Cu N2 90.76(14) . . . yes O1 Cu O1 180.00 . . 3_666 yes O1 Cu N1 85.99(14) . . 3_666 yes O1 Cu N2 89.24(14) . . 3_666 yes N1 Cu N2 88.15(16) . . . yes O1 Cu N1 85.99(14) 3_666 . . yes N1 Cu N1 180.00 . . 3_666 yes N1 Cu N2 91.85(16) . . 3_666 yes O1 Cu N2 89.24(14) 3_666 . . yes N1 Cu N2 91.85(16) 3_666 . . yes N2 Cu N2 180.00 . . 3_666 yes O1 Cu N1 94.01(14) 3_666 . 3_666 yes O1 Cu N2 90.76(14) 3_666 . 3_666 yes N1 Cu N2 88.15(16) 3_666 . 3_666 yes Cu O1 C10 122.9(3) . . . yes Cu N1 C1 118.5(3) . . . yes Cu N2 C3 118.4(3) . . . yes N1 C1 C2 111.3(4) . . . yes O3 C2 C1 111.2(4) . . . yes O3 C2 C3 107.2(4) . . . yes C1 C2 C3 114.2(4) . . . no N2 C3 C2 111.4(4) . . . yes C5 C4 C9 118.2(4) . . . no C5 C4 C10 120.4(4) . . . no C9 C4 C10 121.3(4) . . . no C4 C5 C6 120.7(5) . . . no C5 C6 C7 119.4(5) . . . no C6 C7 C8 120.8(5) . . . no C7 C8 C9 120.3(6) . . . no C4 C9 C8 120.6(5) . . . no O1 C10 O2 125.5(4) . . . yes O1 C10 C4 117.2(4) . . . yes O2 C10 C4 117.4(4) . . . 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 2.478(3) . . yes Cu N1 2.040(4) . . yes Cu N2 2.019(4) . . yes Cu O1 2.478(3) . 3_666 yes Cu N1 2.040(4) . 3_666 yes Cu N2 2.019(4) . 3_666 yes O1 C10 1.247(5) . . yes O2 C10 1.245(5) . . yes O3 C2 1.413(5) . . yes N1 C1 1.479(7) . . yes N2 C3 1.477(7) . . yes C1 C2 1.517(7) . . no C2 C3 1.513(7) . . no C4 C5 1.387(7) . . no C4 C9 1.377(7) . . no C4 C10 1.517(7) . . no C5 C6 1.378(7) . . no C6 C7 1.366(9) . . no C7 C8 1.352(8) . . no C8 C9 1.373(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 -39.5(3) . . . . no N2 Cu O1 C10 -127.7(3) . . . . no N1 Cu O1 C10 140.5(3) 3_666 . . . no N2 Cu O1 C10 52.3(3) 3_666 . . . no O1 Cu N1 C1 -43.4(3) . . . . no N2 Cu N1 C1 47.2(3) . . . . no O1 Cu N1 C1 136.6(3) 3_666 . . . no N2 Cu N1 C1 -132.8(3) 3_666 . . . no O1 Cu N2 C3 46.1(3) . . . . no N1 Cu N2 C3 -47.9(3) . . . . no O1 Cu N2 C3 -133.9(3) 3_666 . . . no N1 Cu N2 C3 132.1(3) 3_666 . . . no Cu O1 C10 O2 -19.2(6) . . . . no Cu O1 C10 C4 161.0(3) . . . . no Cu N1 C1 C2 -61.0(4) . . . . no Cu N2 C3 C2 62.9(5) . . . . no N1 C1 C2 O3 -56.5(5) . . . . no N1 C1 C2 C3 65.0(5) . . . . no O3 C2 C3 N2 57.8(5) . . . . no C1 C2 C3 N2 -65.8(5) . . . . no C9 C4 C5 C6 0.8(8) . . . . no C10 C4 C5 C6 177.5(5) . . . . no C5 C4 C9 C8 0.7(8) . . . . no C10 C4 C9 C8 -176.0(5) . . . . no C5 C4 C10 O1 -17.1(6) . . . . no C5 C4 C10 O2 163.1(4) . . . . no C9 C4 C10 O1 159.5(4) . . . . no C9 C4 C10 O2 -20.3(6) . . . . no C4 C5 C6 C7 -1.8(9) . . . . no C5 C6 C7 C8 1.4(10) . . . . no C6 C7 C8 C9 0.1(10) . . . . no C7 C8 C9 C4 -1.2(9) . . . . no