Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Bytheway, Ian' 'Figgis, B.' 'Sobolev, Alexandre N.' _publ_contact_author_name 'Prof B Figgis' _publ_contact_author_address ; Prof B Figgis Chemistry Department University of Western Australia Nedlands W.A. 6907 AUSTRALIA ; _publ_contact_author_email 'BNF@CRYSTAL.UWA.EDU.AU' data_cugl293k _database_code_CSD 162657 _audit_creation_method SHELXL-97 _chemical_name_systematic ; Diaqua(glycylglycianato)copper(II) hydrate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H12 Cu N2 O6' _chemical_formula_weight 247.70 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' 'H' 'H' 0.0000 0.0000 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.962(2) _cell_length_b 7.5234(9) _cell_length_c 15.804(2) _cell_angle_alpha 90.00 _cell_angle_beta 102.137(9) _cell_angle_gamma 90.00 _cell_volume 1739.2(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 12 _cell_measurement_theta_min 13.9 _cell_measurement_theta_max 17.1 _exptl_crystal_description Prism _exptl_crystal_colour 'deep blue' _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.892 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1016 _exptl_absorpt_coefficient_mu 2.515 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.4148 _exptl_absorpt_correction_T_max 0.5307 _exptl_absorpt_process_details 'XTAL 3.7 (Hall, du Boulay & Olthof-Hazekamp, 2000)' _exptl_special_details ; no special details ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator none _diffrn_measurement_device_type 'Huber 512 goniometer' _diffrn_measurement_method '\w-2\q scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1 _diffrn_reflns_number 3191 _diffrn_reflns_av_R_equivalents 0.0102 _diffrn_reflns_av_sigmaI/netI 0.0114 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 25.05 _reflns_number_total 3075 _reflns_number_gt 2783 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Local diffractometer control software' _computing_cell_refinement 'Local diffractometer control software' _computing_data_reduction 'PROFIT (Streltsov & Zavodnik, 1989)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker,1997)' _computing_publication_material 'SHELXTL (Bruker,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+1.8493P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0118(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3075 _refine_ls_number_parameters 332 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0289 _refine_ls_R_factor_gt 0.0248 _refine_ls_wR_factor_ref 0.0690 _refine_ls_wR_factor_gt 0.0661 _refine_ls_goodness_of_fit_ref 1.163 _refine_ls_restrained_S_all 1.163 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group CuA Cu 0.87799(2) 0.18365(4) 0.53882(2) 0.0237(1) Uani 1 1 d . . . O1A O 0.98895(12) 0.1331(3) 0.62915(11) 0.0298(4) Uani 1 1 d . . . O2A O 1.14007(13) 0.1499(3) 0.65755(12) 0.0375(5) Uani 1 1 d . . . O3A O 0.98964(12) 0.3728(3) 0.34710(11) 0.0309(4) Uani 1 1 d . . . O4A O 0.80094(15) 0.0365(3) 0.59623(14) 0.0317(5) Uani 1 1 d . . . O5A O 0.84454(17) 0.4398(3) 0.60663(14) 0.0324(5) Uani 1 1 d . . . O6A O 0.89568(16) -0.1564(3) 0.73389(16) 0.0387(5) Uani 1 1 d . . . N1A N 0.96572(14) 0.2579(3) 0.47460(13) 0.0242(5) Uani 1 1 d . . . N2A N 0.79017(17) 0.2114(4) 0.42311(16) 0.0358(6) Uani 1 1 d . . . C1A C 1.06399(18) 0.1736(4) 0.60894(16) 0.0251(6) Uani 1 1 d . . . C2A C 1.06005(17) 0.2537(4) 0.51937(17) 0.0237(5) Uani 1 1 d . . . C3A C 0.93872(17) 0.3108(3) 0.39498(16) 0.0233(5) Uani 1 1 d . . . C4A C 0.83644(19) 0.2997(5) 0.36114(19) 0.0321(6) Uani 1 1 d . . . H1A H 0.777(3) 0.095(6) 0.408(3) 0.061(12) Uiso 1 1 d . . . H2A H 0.742(3) 0.268(5) 0.429(2) 0.047(10) Uiso 1 1 d . . . H3A H 1.097(2) 0.182(4) 0.491(2) 0.032(8) Uiso 1 1 d . . . H4A H 1.086(2) 0.366(4) 0.524(2) 0.019(7) Uiso 1 1 d . . . H5A H 0.830(2) 0.238(5) 0.315(2) 0.043(10) Uiso 1 1 d . . . H6A H 0.814(2) 0.414(4) 0.350(2) 0.029(8) Uiso 1 1 d . . . H7A H 0.830(3) -0.022(6) 0.640(3) 0.057(12) Uiso 1 1 d . . . H8A H 0.758(3) 0.066(5) 0.600(2) 0.045(12) Uiso 1 1 d . . . H9A H 0.802(3) 0.490(5) 0.587(2) 0.050(12) Uiso 1 1 d . . . H10A H 0.887(2) 0.504(5) 0.616(2) 0.041(10) Uiso 1 1 d . . . H11A H 0.937(3) -0.215(6) 0.713(3) 0.070(13) Uiso 1 1 d . . . H12A H 0.885(3) -0.206(5) 0.771(2) 0.040(11) Uiso 1 1 d . . . CuB Cu 1.02132(2) 0.31404(4) 0.87109(2) 0.0248(1) Uani 1 1 d . . . O1B O 1.11321(12) 0.3616(3) 0.97792(11) 0.0304(4) Uani 1 1 d . . . O2B O 1.14144(13) 0.3300(3) 1.12053(12) 0.0351(5) Uani 1 1 d . . . O3B O 0.81091(13) 0.1271(3) 0.96553(12) 0.0349(5) Uani 1 1 d . . . O4B O 1.08388(16) 0.4724(3) 0.80358(15) 0.0332(5) Uani 1 1 d . . . O5B O 1.11341(17) 0.0887(4) 0.82841(16) 0.0402(5) Uani 1 1 d . . . O6B O 1.19493(16) 0.7370(3) 0.87747(15) 0.0380(5) Uani 1 1 d . . . N1B N 0.95164(15) 0.2269(3) 0.94986(14) 0.0247(5) Uani 1 1 d . . . N2B N 0.91142(17) 0.2421(4) 0.78148(15) 0.0288(5) Uani 1 1 d . . . C1B C 1.09049(17) 0.3120(3) 1.04737(16) 0.0235(5) Uani 1 1 d . . . C2B C 0.99629(18) 0.2306(4) 1.04052(17) 0.0245(6) Uani 1 1 d . . . C3B C 0.86673(17) 0.1816(3) 0.92135(17) 0.0242(5) Uani 1 1 d . . . C4B C 0.83550(19) 0.1981(5) 0.82383(18) 0.0305(6) Uani 1 1 d . . . H1B H 0.893(3) 0.313(5) 0.739(3) 0.063(13) Uiso 1 1 d . . . H2B H 0.928(2) 0.157(5) 0.764(2) 0.037(10) Uiso 1 1 d . . . H3B H 0.971(2) 0.300(4) 1.075(2) 0.028(8) Uiso 1 1 d . . . H4B H 1.006(2) 0.106(4) 1.065(2) 0.026(7) Uiso 1 1 d . . . H5B H 0.790(3) 0.281(5) 0.811(2) 0.051(10) Uiso 1 1 d . . . H6B H 0.809(2) 0.095(5) 0.802(2) 0.040(9) Uiso 1 1 d . . . H7B H 1.117(3) 0.550(5) 0.828(2) 0.048(11) Uiso 1 1 d . . . H8B H 1.061(2) 0.503(5) 0.764(2) 0.037(11) Uiso 1 1 d . . . H9B H 1.120(3) -0.005(6) 0.835(2) 0.047(13) Uiso 1 1 d . . . H10B H 1.117(3) 0.107(6) 0.779(3) 0.055(12) Uiso 1 1 d . . . H11B H 1.198(3) 0.764(7) 0.936(3) 0.081(14) Uiso 1 1 d . . . H12B H 1.243(3) 0.720(5) 0.875(2) 0.047(12) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 CuA 0.01937(18) 0.0320(2) 0.02087(18) 0.00462(13) 0.00675(12) -0.00051(13) O1A 0.0222(9) 0.0449(12) 0.0233(9) 0.0101(8) 0.0075(7) 0.0034(8) O2A 0.0241(10) 0.0618(15) 0.0260(10) 0.0134(10) 0.0039(8) 0.0034(9) O3A 0.0283(10) 0.0435(11) 0.0223(9) 0.0104(9) 0.0081(8) -0.0008(9) O4A 0.0220(10) 0.0386(12) 0.0357(12) 0.0130(9) 0.0093(9) 0.0025(9) O5A 0.0255(11) 0.0291(11) 0.0424(12) 0.0022(9) 0.0068(9) 0.0032(10) O6A 0.0425(13) 0.0428(14) 0.0350(12) 0.0146(10) 0.0180(10) 0.0102(10) N1A 0.0216(11) 0.0305(12) 0.0216(11) 0.0030(9) 0.0067(8) -0.0004(9) N2A 0.0242(13) 0.0514(18) 0.0316(13) 0.0098(12) 0.0051(10) -0.0042(12) C1A 0.0250(13) 0.0302(14) 0.0212(13) 0.0012(11) 0.0072(10) 0.0034(11) C2A 0.0193(12) 0.0287(15) 0.0240(13) 0.0045(11) 0.0067(10) 0.0025(11) C3A 0.0247(13) 0.0255(13) 0.0206(12) 0.0001(10) 0.0068(10) -0.0002(10) C4A 0.0285(15) 0.0428(19) 0.0235(14) 0.0066(14) 0.0021(11) -0.0014(13) CuB 0.02297(18) 0.0340(2) 0.01796(18) 0.00238(13) 0.00523(12) -0.00319(13) O1B 0.0248(9) 0.0472(12) 0.0198(9) 0.0033(8) 0.0059(7) -0.0079(9) O2B 0.0282(10) 0.0551(14) 0.0207(9) 0.0031(9) 0.0023(8) -0.0099(9) O3B 0.0268(10) 0.0495(12) 0.0310(10) -0.0067(9) 0.0121(8) -0.0113(9) O4B 0.0385(12) 0.0379(13) 0.0216(11) 0.0083(10) 0.0029(9) -0.0089(10) O5B 0.0503(14) 0.0403(15) 0.0329(13) 0.0074(11) 0.0153(10) 0.0136(11) O6B 0.0284(12) 0.0556(14) 0.0317(12) -0.0061(10) 0.0102(9) -0.0056(11) N1B 0.0228(11) 0.0315(12) 0.0201(10) 0.0022(9) 0.0051(8) -0.0016(9) N2B 0.0284(12) 0.0382(15) 0.0195(12) 0.0008(11) 0.0039(9) 0.0025(11) C1B 0.0234(13) 0.0267(13) 0.0212(12) 0.0007(10) 0.0062(10) 0.0012(10) C2B 0.0245(13) 0.0300(15) 0.0202(12) 0.0026(11) 0.0077(10) -0.0005(11) C3B 0.0216(12) 0.0260(13) 0.0264(13) -0.0042(11) 0.0084(10) 0.0012(10) C4B 0.0222(13) 0.0417(17) 0.0262(14) -0.0075(13) 0.0021(11) 0.0009(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag CuA O1A 1.986(2) . yes CuA O4A 1.954(2) . yes CuA O5A 2.310(2) . yes CuA N1A 1.904(2) . yes CuA N2A 2.026(3) . yes O1A C1A 1.267(3) . yes O2A C1A 1.245(3) . yes O3A C3A 1.270(3) . yes O4A H7A 0.86(4) . no O4A H8A 0.69(4) . no O5A H9A 0.75(4) . no O5A H10A 0.79(4) . no O6A H11A 0.87(5) . no O6A H12A 0.74(4) . no N1A C2A 1.440(3) . yes N1A C3A 1.300(3) . yes N2A C4A 1.472(4) . yes N2A H1A 0.92(4) . no N2A H2A 0.86(4) . no C1A C2A 1.528(4) . yes C2A H3A 0.94(3) . no C2A H4A 0.92(3) . no C3A C4A 1.513(4) . yes C4A H5A 0.85(4) . no C4A H6A 0.93(3) . no CuB O1B 1.973(2) . yes CuB O4B 1.963(2) . yes CuB O5B 2.370(2) . yes CuB N1B 1.901(2) . yes CuB N2B 2.006(2) . yes O1B C1B 1.271(3) . yes O2B C1B 1.251(3) . yes O3B C3B 1.264(3) . yes O4B H7B 0.81(4) . no O4B H8B 0.68(4) . no O5B H9B 0.72(4) . no O5B H10B 0.80(4) . no O6B H11B 0.94(5) . no O6B H12B 0.74(4) . no N1B C2B 1.448(3) . yes N1B C3B 1.301(3) . yes N2B C4B 1.472(4) . yes N2B H1B 0.86(4) . no N2B H2B 0.76(4) . no C1B C2B 1.520(4) . yes C2B H3B 0.90(3) . no C2B H4B 1.02(3) . no C3B C4B 1.519(4) . yes C4B H5B 0.91(4) . no C4B H6B 0.91(4) . no 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_3 _geom_angle_publ_flag O1A CuA O4A 92.48(9) . . yes O1A CuA O5A 93.23(9) . . yes O1A CuA N1A 82.74(8) . . yes O1A CuA N2A 162.6(1) . . yes O4A CuA O5A 92.91(9) . . yes O4A CuA N1A 162.5(1) . . yes O4A CuA N2A 98.2(1) . . yes O5A CuA N1A 104.10(9) . . yes O5A CuA N2A 99.8(1) . . yes N1A CuA N2A 82.97(9) . . yes C1A O1A CuA 115.1(2) . . yes CuA O4A H7A 114(3) . . no CuA O4A H8A 120(3) . . no H7A O4A H8A 115(4) . . no CuA O5A H9A 118(3) . . no CuA O5A H10A 110(3) . . no H9A O5A H10A 110(4) . . no H11A O6A H12A 109(4) . . no C2A N1A CuA 116.5(2) . . yes C2A N1A C3A 123.7(2) . . yes C3A N1A CuA 119.8(2) . . yes C4A N2A CuA 109.9(2) . . yes C4A N2A H1A 111(2) . . no CuA N2A H1A 102(2) . . no C4A N2A H2A 112(2) . . no CuA N2A H2A 111(2) . . no H1A N2A H2A 111(4) . . no O1A C1A O2A 123.6(2) . . yes O1A C1A C2A 117.7(2) . . yes O2A C1A C2A 118.7(2) . . yes N1A C2A C1A 107.9(2) . . yes N1A C2A H3A 113(2) . . no C1A C2A H3A 107(2) . . no N1A C2A H4A 111(2) . . no C1A C2A H4A 110(2) . . no H3A C2A H4A 107(2) . . no O3A C3A N1A 125.8(2) . . yes O3A C3A C4A 119.9(2) . . yes N1A C3A C4A 114.2(2) . . yes N2A C4A C3A 111.8(2) . . yes N2A C4A H5A 110(2) . . no C3A C4A H5A 105(2) . . no N2A C4A H6A 110(2) . . no C3A C4A H6A 109(2) . . no H5A C4A H6A 111(3) . . no O1B CuB O4B 91.66(9) . . yes O1B CuB O5B 91.78(9) . . yes O1B CuB N1B 83.19(8) . . yes O1B CuB N2B 166.76(9) . . yes O4B CuB O5B 84.7(1) . . yes O4B CuB N1B 162.8(1) . . yes O4B CuB N2B 101.2(1) . . yes O5B CuB N1B 111.8(1) . . yes O5B CuB N2B 92.6(1) . . yes N1B CuB N2B 83.6(1) . . yes C1B O1B CuB 114.9(2) . . yes CuB O4B H7B 119(3) . . no CuB O4B H8B 120(3) . . no H7B O4B H8B 109(4) . . no CuB O5B H9B 137(3) . . no CuB O5B H10B 108(3) . . no H9B O5B H10B 106(4) . . no H11B O6B H12B 105(4) . . no C2B N1B CuB 116.0(2) . . yes C2B N1B C3B 124.2(2) . . yes C3B N1B CuB 119.6(2) . . yes C4B N2B CuB 109.6(2) . . yes C4B N2B H1B 110(3) . . no CuB N2B H1B 118(3) . . no C4B N2B H2B 108(3) . . no CuB N2B H2B 102(3) . . no H1B N2B H2B 108(4) . . no O1B C1B O2B 123.0(2) . . yes O1B C1B C2B 118.0(2) . . yes O2B C1B C2B 119.0(2) . . yes N1B C2B C1B 107.8(2) . . yes N1B C2B H3B 117(2) . . no C1B C2B H3B 103(2) . . no N1B C2B H4B 111(2) . . no C1B C2B H4B 107(2) . . no H3B C2B H4B 110(2) . . no O3B C3B N1B 127.2(2) . . yes O3B C3B C4B 119.3(2) . . yes N1B C3B C4B 113.6(2) . . yes N2B C4B C3B 112.2(2) . . yes N2B C4B H5B 111(2) . . no C3B C4B H5B 109(2) . . no N2B C4B H6B 110(2) . . no C3B C4B H6B 110(2) . . no H5B C4B H6B 105(3) . . 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 O4A CuA O1A C1A 165.3(2) . . . . ? O5A CuA O1A C1A -101.6(2) . . . . ? N1A CuA O1A C1A 2.2(2) . . . . ? N2A CuA O1A C1A 37.1(4) . . . . ? O4A CuA N1A C2A -78.6(4) . . . . ? O4A CuA N1A C3A 102.2(3) . . . . ? O5A CuA N1A C2A 87.8(2) . . . . ? O5A CuA N1A C3A -91.3(2) . . . . ? O1A CuA N1A C2A -3.7(2) . . . . ? O1A CuA N1A C3A 177.2(2) . . . . ? N2A CuA N1A C2A -173.8(2) . . . . ? N2A CuA N1A C3A 7.1(2) . . . . ? O4A CuA N2A C4A -172.4(2) . . . . ? O5A CuA N2A C4A 93.2(2) . . . . ? O1A CuA N2A C4A -44.8(5) . . . . ? N1A CuA N2A C4A -9.9(2) . . . . ? CuA O1A C1A O2A -179.5(2) . . . . ? CuA O1A C1A C2A -0.3(3) . . . . ? CuA N1A C2A C1A 4.2(3) . . . . ? C3A N1A C2A C1A -176.7(2) . . . . ? O1A C1A C2A N1A -2.4(3) . . . . ? O2A C1A C2A N1A 176.7(2) . . . . ? CuA N1A C3A O3A 175.7(2) . . . . ? CuA N1A C3A C4A -2.2(3) . . . . ? C2A N1A C3A O3A -3.3(4) . . . . ? C2A N1A C3A C4A 178.8(3) . . . . ? CuA N2A C4A C3A 11.3(3) . . . . ? O3A C3A C4A N2A 175.4(3) . . . . ? N1A C3A C4A N2A -6.6(4) . . . . ? O4B CuB O1B C1B 165.9(2) . . . . ? O5B CuB O1B C1B -109.3(2) . . . . ? N1B CuB O1B C1B 2.4(2) . . . . ? N2B CuB O1B C1B 0.0(6) . . . . ? O4B CuB N1B C2B -75.5(4) . . . . ? O4B CuB N1B C3B 99.3(4) . . . . ? O5B CuB N1B C2B 87.1(2) . . . . ? O5B CuB N1B C3B -98.1(2) . . . . ? O1B CuB N1B C2B -2.12(19) . . . . ? O1B CuB N1B C3B 172.7(2) . . . . ? N2B CuB N1B C2B 177.3(2) . . . . ? N2B CuB N1B C3B -7.9(2) . . . . ? O4B CuB N2B C4B -152.6(2) . . . . ? O5B CuB N2B C4B 122.3(2) . . . . ? O1B CuB N2B C4B 13.1(6) . . . . ? N1B CuB N2B C4B 10.7(2) . . . . ? CuB O1B C1B O2B 178.9(2) . . . . ? CuB O1B C1B C2B -2.2(3) . . . . ? CuB N1B C2B C1B 1.5(3) . . . . ? C3B N1B C2B C1B -173.0(2) . . . . ? O1B C1B C2B N1B 0.5(3) . . . . ? O2B C1B C2B N1B 179.4(2) . . . . ? CuB N1B C3B O3B -177.6(2) . . . . ? CuB N1B C3B C4B 2.7(3) . . . . ? C2B N1B C3B O3B -3.2(5) . . . . ? C2B N1B C3B C4B 177.1(2) . . . . ? CuB N2B C4B C3B -12.0(3) . . . . ? O3B C3B C4B N2B -173.1(3) . . . . ? N1B C3B C4B N2B 6.7(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O4A H7A O6A 0.86(4) 1.89(4) 2.748(3) 178(4) . O4A H8A O1B 0.69(4) 2.63(4) 3.125(3) 130(4) 4_565 O4A H8A O2B 0.69(4) 2.00(4) 2.690(3) 173(4) 4_565 O5A H9A O3B 0.75(4) 2.01(4) 2.753(3) 179(4) 2_656 O5A H10A O3A 0.79(4) 2.04(4) 2.813(3) 168(4) 3_766 O6A H11A O3A 0.87(5) 1.99(5) 2.856(3) 169(4) 3_756 O6A H12A O2B 0.74(4) 2.06(4) 2.801(3) 177(4) 3_757 N2A H1A O2A 0.92(4) 2.56(4) 3.265(4) 135(3) 3_756 N2A H2A O1B 0.86(4) 2.43(4) 3.004(3) 125(3) 4_565 N2A H2A O5B 0.86(4) 2.47(4) 3.136(4) 135(3) 4_565 O4B H7B O6B 0.81(4) 1.89(4) 2.696(3) 176(4) . O4B H8B O3A 0.68(4) 2.00(4) 2.671(3) 170(4) 3_766 O5B H9B O6B 0.72(4) 2.27(4) 2.948(4) 158(4) 1_545 O5B H10B O2A 0.80(4) 2.05(4) 2.849(3) 174(4) . O6B H11B O3B 0.94(5) 1.79(5) 2.702(3) 164(5) 3_767 O6B H12B O2A 0.74(4) 1.99(4) 2.721(3) 167(4) 2_756 N2B H1B O5A 0.86(4) 2.27(5) 3.112(3) 166(4) . N2B H2B O6A 0.76(4) 2.43(4) 3.088(4) 145(3) . N2B H2B O1A 0.76(4) 2.49(4) 2.998(3) 125(3) . _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.390 _refine_diff_density_min -0.270 _refine_diff_density_rms 0.077 ############################################################################# data_cugl10K _database_code_CSD 162658 _audit_creation_method SHELXL-97 _chemical_name_systematic ; Diaqua(glycylglycianato)copper(II) hydrate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H12 Cu N2 O6' _chemical_formula_weight 247.70 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' 'H' 'H' 0.0000 0.0000 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.8413(9) _cell_length_b 7.4402(5) _cell_length_c 15.765(2) _cell_angle_alpha 90.0 _cell_angle_beta 102.242(5) _cell_angle_gamma 90.0 _cell_volume 1701.2(3) _cell_formula_units_Z 8 _cell_measurement_temperature 10.2(8) _cell_measurement_reflns_used 16 _cell_measurement_theta_min 26.4 _cell_measurement_theta_max 28.2 _exptl_crystal_description Prism _exptl_crystal_colour 'deep blue' _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.934 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1016 _exptl_absorpt_coefficient_mu 2.571 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.3810 _exptl_absorpt_correction_T_max 0.5234 _exptl_absorpt_process_details 'XTAL 3.7 (Hall, du Boulay & Olthof-Hazekamp, 2000)' _exptl_special_details ; The correction for the absorption by the beryllium thermal shields was performed by PROFIT (Streltsov & Zavodnik, 1989) program. ; _diffrn_ambient_temperature 10.2(8) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator none _diffrn_measurement_device_type 'Huber 512 goniometer' _diffrn_measurement_method '\w-2\q scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1 _diffrn_reflns_number 68042 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_sigmaI/netI 0.0150 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 50.15 _reflns_number_total 17828 _reflns_number_gt 15601 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Local diffractometer control software' _computing_cell_refinement 'Local diffractometer control software' _computing_data_reduction 'PROFIT (Streltsov & Zavodnik, 1989)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker,1997)' _computing_publication_material 'SHELXTL (Bruker,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+0.6684P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0095(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 17828 _refine_ls_number_parameters 332 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0324 _refine_ls_R_factor_gt 0.0252 _refine_ls_wR_factor_ref 0.0638 _refine_ls_wR_factor_gt 0.0608 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.108 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1A Cu 0.878777(4) 0.179668(10) 0.539020(4) 0.00453(1) Uani 1 1 d . . . O1A O 0.99085(3) 0.13055(6) 0.63043(3) 0.00709(5) Uani 1 1 d . . . O2A O 1.14397(3) 0.15181(7) 0.66016(3) 0.00803(6) Uani 1 1 d . . . O3A O 0.99288(3) 0.37182(6) 0.34729(3) 0.00720(5) Uani 1 1 d . . . O4A O 0.80148(3) 0.02864(6) 0.59605(3) 0.00750(5) Uani 1 1 d . . . O5A O 0.84471(3) 0.43421(6) 0.60641(3) 0.00813(6) Uani 1 1 d . . . O6A O 0.89770(3) -0.15447(7) 0.73710(3) 0.00910(6) Uani 1 1 d . . . N1A N 0.96769(3) 0.25653(7) 0.47543(3) 0.00620(6) Uani 1 1 d . . . N2A N 0.79136(3) 0.20076(7) 0.42152(3) 0.00721(6) Uani 1 1 d . . . C1A C 1.06678(3) 0.17316(7) 0.61064(3) 0.00582(6) Uani 1 1 d . . . C2A C 1.06284(4) 0.25571(8) 0.52110(3) 0.00629(6) Uani 1 1 d . . . C3A C 0.94106(3) 0.30857(7) 0.39513(3) 0.00558(6) Uani 1 1 d . . . C4A C 0.83782(4) 0.29344(8) 0.35940(4) 0.00744(7) Uani 1 1 d . . . H1A H 0.7797(11) 0.088(2) 0.4040(10) 0.018(4) Uiso 1 1 d . . . H2A H 0.7381(12) 0.248(3) 0.4239(12) 0.025(4) Uiso 1 1 d . . . H3A H 1.1019(10) 0.1911(19) 0.4918(10) 0.010(3) Uiso 1 1 d . . . H4A H 1.0895(10) 0.375(2) 0.5279(9) 0.010(3) Uiso 1 1 d . . . H5A H 0.8287(11) 0.231(2) 0.3060(10) 0.014(3) Uiso 1 1 d . . . H6A H 0.8135(10) 0.412(2) 0.3500(9) 0.012(3) Uiso 1 1 d . . . H7A H 0.8268(12) -0.029(3) 0.6404(11) 0.025(4) Uiso 1 1 d . . . H8A H 0.7511(12) 0.070(3) 0.6025(11) 0.025(4) Uiso 1 1 d . . . H9A H 0.7966(14) 0.487(3) 0.5866(13) 0.034(5) Uiso 1 1 d . . . H10A H 0.8858(12) 0.503(3) 0.6110(11) 0.025(4) Uiso 1 1 d . . . H11A H 0.9347(15) -0.216(3) 0.7145(13) 0.038(5) Uiso 1 1 d . . . H12A H 0.8818(13) -0.213(3) 0.7800(13) 0.028(5) Uiso 1 1 d . . . Cu1B Cu 1.021940(5) 0.315647(10) 0.870083(4) 0.00457(1) Uani 1 1 d . . . O1B O 1.11422(3) 0.36689(6) 0.97759(3) 0.00701(5) Uani 1 1 d . . . O2B O 1.14322(3) 0.33235(7) 1.12101(3) 0.00807(6) Uani 1 1 d . . . O3B O 0.80984(3) 0.12355(7) 0.96470(3) 0.00799(6) Uani 1 1 d . . . O4B O 1.08527(3) 0.47497(6) 0.80213(3) 0.00774(5) Uani 1 1 d . . . O5B O 1.11762(3) 0.09521(7) 0.83044(3) 0.00884(6) Uani 1 1 d . . . O6B O 1.19274(3) 0.74494(7) 0.87723(3) 0.00847(6) Uani 1 1 d . . . N1B N 0.95183(3) 0.22758(7) 0.94909(3) 0.00625(6) Uani 1 1 d . . . N2B N 0.91155(3) 0.23853(7) 0.77993(3) 0.00680(6) Uani 1 1 d . . . C1B C 1.09154(4) 0.31526(7) 1.04727(3) 0.00587(6) Uani 1 1 d . . . C2B C 0.99646(4) 0.23111(8) 1.03989(3) 0.00642(6) Uani 1 1 d . . . C3B C 0.86590(3) 0.17956(7) 0.92019(3) 0.00591(6) Uani 1 1 d . . . C4B C 0.83397(4) 0.19807(8) 0.82228(3) 0.00718(7) Uani 1 1 d . . . H1B H 0.8918(12) 0.312(2) 0.7380(11) 0.019(4) Uiso 1 1 d . . . H2B H 0.9296(10) 0.143(2) 0.7622(10) 0.010(3) Uiso 1 1 d . . . H3B H 0.9647(11) 0.303(2) 1.0729(11) 0.016(4) Uiso 1 1 d . . . H4B H 1.0041(10) 0.115(2) 1.0672(9) 0.010(3) Uiso 1 1 d . . . H5B H 0.7904(11) 0.299(2) 0.8097(10) 0.013(3) Uiso 1 1 d . . . H6B H 0.8031(10) 0.094(2) 0.7995(9) 0.012(3) Uiso 1 1 d . . . H7B H 1.1207(12) 0.558(3) 0.8283(12) 0.029(5) Uiso 1 1 d . . . H8B H 1.0644(13) 0.507(3) 0.7582(12) 0.031(5) Uiso 1 1 d . . . H9B H 1.1266(13) -0.012(3) 0.8389(12) 0.034(5) Uiso 1 1 d . . . H10B H 1.1231(12) 0.110(3) 0.7783(12) 0.026(4) Uiso 1 1 d . . . H11B H 1.1970(13) 0.777(3) 0.9310(13) 0.030(5) Uiso 1 1 d . . . H12B H 1.2464(13) 0.730(3) 0.8675(12) 0.028(4) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1A 0.00380(2) 0.00584(2) 0.00404(2) 0.00048(2) 0.00103(1) -0.00017(2) O1A 0.00483(12) 0.01046(15) 0.00616(12) 0.00144(10) 0.00156(9) -0.00011(10) O2A 0.00506(12) 0.01216(16) 0.00640(12) 0.00173(11) 0.00015(10) 0.00038(11) O3A 0.00647(12) 0.00979(15) 0.00571(12) 0.00166(10) 0.00214(9) -0.00084(10) O4A 0.00596(12) 0.00909(14) 0.00777(13) 0.00221(11) 0.00217(10) 0.00031(10) O5A 0.00679(13) 0.00770(14) 0.00968(14) -0.00008(11) 0.00127(10) 0.00037(10) O6A 0.00980(14) 0.00944(15) 0.00866(14) 0.00148(11) 0.00327(11) 0.00159(12) N1A 0.00467(12) 0.00913(15) 0.00469(12) 0.00144(11) 0.00075(10) -0.00018(11) N2A 0.00553(13) 0.00912(16) 0.00698(13) 0.00096(11) 0.00134(10) -0.00091(11) C1A 0.00492(14) 0.00721(16) 0.00527(14) 0.00036(12) 0.00093(11) 0.00032(12) C2A 0.00502(14) 0.00847(17) 0.00537(14) 0.00083(12) 0.00107(11) -0.00025(12) C3A 0.00529(14) 0.00680(16) 0.00468(13) 0.00046(11) 0.00113(11) -0.00013(12) C4A 0.00571(15) 0.01039(19) 0.00586(15) 0.00171(13) 0.00044(12) -0.00042(13) Cu1B 0.00412(2) 0.00587(2) 0.00372(2) 0.00021(2) 0.00086(1) -0.00052(2) O1B 0.00610(12) 0.01020(15) 0.00481(11) 0.00043(10) 0.00133(9) -0.00161(10) O2B 0.00651(12) 0.01223(16) 0.00494(12) 0.00029(11) 0.00002(9) -0.00183(11) O3B 0.00657(13) 0.01106(16) 0.00694(12) -0.00059(11) 0.00276(10) -0.00233(11) O4B 0.00843(13) 0.00829(14) 0.00623(12) 0.00125(10) 0.00098(10) -0.00170(11) O5B 0.01044(15) 0.00866(15) 0.00779(13) 0.00065(11) 0.00276(11) 0.00158(12) O6B 0.00732(13) 0.01076(16) 0.00742(13) -0.00083(11) 0.00179(10) -0.00042(11) N1B 0.00481(12) 0.00915(15) 0.00465(12) 0.00018(11) 0.00068(10) -0.00109(11) N2B 0.00635(13) 0.00881(15) 0.00536(13) -0.00004(11) 0.00150(10) -0.00042(11) C1B 0.00513(14) 0.00730(16) 0.00508(14) 0.00010(12) 0.00090(11) -0.00024(12) C2B 0.00571(14) 0.00845(17) 0.00512(14) 0.00045(12) 0.00116(11) -0.00095(12) C3B 0.00485(14) 0.00733(16) 0.00569(14) -0.00048(12) 0.00141(11) -0.00056(12) C4B 0.00530(14) 0.01041(18) 0.00574(14) -0.00067(13) 0.00094(11) -0.00029(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1A O1A 1.9900(5) . yes Cu1A O4A 1.9557(5) . yes Cu1A O5A 2.2801(5) . yes Cu1A N1A 1.9065(5) . yes Cu1A N2A 2.0297(5) . yes O1A C1A 1.2717(7) . yes O2A C1A 1.2521(7) . yes O3A C3A 1.2758(7) . yes O4A H7A 0.84(2) . no O4A H8A 0.83(2) . no O5A H9A 0.82(2) . no O5A H10A 0.79(2) . no O6A H11A 0.85(2) . no O6A H12A 0.88(2) . no N1A C2A 1.4427(7) . yes N1A C3A 1.3025(7) . yes N2A C4A 1.4821(7) . yes N2A H1A 0.89(2) . no N2A H2A 0.87(2) . no C1A C2A 1.5291(7) . yes C2A H3A 0.95(2) . no C2A H4A 0.97(2) . no C3A C4A 1.5204(7) . yes C4A H5A 0.95(2) . no C4A H6A 0.95(2) . no Cu1B O1B 1.9772(5) . yes Cu1B O4B 1.9655(5) . yes Cu1B O5B 2.3394(5) . yes Cu1B N1B 1.9007(5) . yes Cu1B N2B 2.0114(5) . yes O1B C1B 1.2745(7) . yes O2B C1B 1.2560(7) . yes O3B C3B 1.2672(7) . yes O4B H7B 0.86(2) . no O4B H8B 0.74(2) . no O5B H9B 0.82(2) . no O5B H10B 0.85(2) . no O6B H11B 0.87(2) . no O6B H12B 0.85(2) . no N1B C2B 1.4445(7) . yes N1B C3B 1.3097(7) . yes N2B C4B 1.4792(7) . no N2B H1B 0.86(2) . no N2B H2B 0.83(2) . no C1B C2B 1.5254(7) . yes C2B H3B 0.94(2) . no C2B H4B 0.96(2) . no C3B C4B 1.5218(8) . yes C4B H5B 0.99(2) . no C4B H6B 0.93(2) . no 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_3 _geom_angle_publ_flag O1A Cu1A O4A 92.48(2) . . yes O1A Cu1A O5A 92.81(2) . . yes O1A Cu1A N1A 82.56(2) . . yes O1A Cu1A N2A 161.70(2) . . yes O4A Cu1A O5A 93.06(2) . . yes O4A Cu1A N1A 162.37(2) . . yes O4A Cu1A N2A 98.06(2) . . yes O5A Cu1A N1A 104.03(2) . . yes O5A Cu1A N2A 101.48(2) . . yes N1A Cu1A N2A 82.91(2) . . yes C1A O1A Cu1A 115.12(4) . . yes Cu1A O4A H7A 118(1) . . no Cu1A O4A H8A 118(1) . . no H7A O4A H8A 110(1) . . no Cu1A O5A H9A 119(1) . . no Cu1A O5A H10A 110(1) . . no H9A O5A H10A 109(1) . . no H11A O6A H12A 111(2) . . no C2A N1A Cu1A 116.72(3) . . yes C2A N1A C3A 123.33(5) . . yes C3A N1A Cu1A 119.94(4) . . yes C4A N2A Cu1A 110.01(3) . . yes C4A N2A H1A 109(1) . . no Cu1A N2A H1A 105(1) . . no C4A N2A H2A 113(1) . . no Cu1A N2A H2A 114(1) . . no H1A N2A H2A 106(2) . . no O1A C1A O2A 123.82(5) . . yes O1A C1A C2A 117.66(5) . . yes O2A C1A C2A 118.51(5) . . yes N1A C2A C1A 107.71(4) . . yes N1A C2A H3A 113.3(9) . . no C1A C2A H3A 109.8(9) . . no N1A C2A H4A 112.7(9) . . no C1A C2A H4A 109.3(9) . . no H3A C2A H4A 104(1) . . no O3A C3A N1A 125.98(5) . . yes O3A C3A C4A 119.66(5) . . yes N1A C3A C4A 114.35(5) . . yes N2A C4A C3A 111.29(4) . . yes N2A C4A H5A 111(1) . . no C3A C4A H5A 108.0(9) . . no N2A C4A H6A 108.6(9) . . no C3A C4A H6A 107.9(9) . . no H5A C4A H6A 110(1) . . no O1B Cu1B O4B 91.52(2) . . yes O1B Cu1B O5B 90.85(2) . . yes O1B Cu1B N1B 83.15(2) . . yes O1B Cu1B N2B 166.67(2) . . yes O4B Cu1B O5B 83.67(2) . . yes O4B Cu1B N1B 163.04(2) . . yes O4B Cu1B N2B 101.47(2) . . yes O5B Cu1B N1B 112.39(2) . . yes O5B Cu1B N2B 93.49(2) . . yes N1B Cu1B N2B 83.55(2) . . yes C1B O1B Cu1B 114.78(4) . . yes Cu1B O4B H7B 119(1) . . no Cu1B O4B H8B 124(2) . . no H7B O4B H8B 108(2) . . no Cu1B O5B H9B 137(1) . . no Cu1B O5B H10B 111(1) . . no H9B O5B H10B 104(2) . . no H11B O6B H12B 110(2) . . no C2B N1B Cu1B 116.32(3) . . yes C2B N1B C3B 123.90(5) . . yes C3B N1B Cu1B 119.61(4) . . yes C4B N2B Cu1B 109.54(3) . . yes C4B N2B H1B 108(1) . . no Cu1B N2B H1B 117(1) . . no C4B N2B H2B 109(1) . . no Cu1B N2B H2B 102(1) . . no H1B N2B H2B 112(2) . . no O1B C1B O2B 123.10(5) . . yes O1B C1B C2B 117.85(4) . . yes O2B C1B C2B 119.05(5) . . yes N1B C2B C1B 107.78(4) . . yes N1B C2B H3B 112(1) . . no C1B C2B H3B 107(1) . . no N1B C2B H4B 114.4(9) . . no C1B C2B H4B 108.4(9) . . no H3B C2B H4B 107(1) . . no O3B C3B N1B 127.04(5) . . yes O3B C3B C4B 119.45(5) . . yes N1B C3B C4B 113.51(5) . . yes N2B C4B C3B 111.80(4) . . yes N2B C4B H5B 107.1(9) . . no C3B C4B H5B 108.8(9) . . no N2B C4B H6B 111.2(9) . . no C3B C4B H6B 109.8(9) . . no H5B C4B H6B 108(1) . . 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 O4A Cu1A O1A C1A 165.19(4) . . . . ? O5A Cu1A O1A C1A -101.62(4) . . . . ? N1A Cu1A O1A C1A 2.18(4) . . . . ? N2A Cu1A O1A C1A 39.90(9) . . . . ? O4A Cu1A N1A C2A -78.72(8) . . . . ? O4A Cu1A N1A C3A 102.17(7) . . . . ? O5A Cu1A N1A C2A 86.84(4) . . . . ? O5A Cu1A N1A C3A -92.27(5) . . . . ? O1A Cu1A N1A C2A -4.21(4) . . . . ? O1A Cu1A N1A C3A 176.68(5) . . . . ? N2A Cu1A N1A C2A -173.05(4) . . . . ? N2A Cu1A N1A C3A 7.84(5) . . . . ? O4A Cu1A N2A C4A -173.11(4) . . . . ? O5A Cu1A N2A C4A 92.09(4) . . . . ? O1A Cu1A N2A C4A -48.54(8) . . . . ? N1A Cu1A N2A C4A -10.86(4) . . . . ? Cu1A O1A C1A O2A 180.00(5) . . . . ? Cu1A O1A C1A C2A 0.19(6) . . . . ? Cu1A N1A C2A C1A 5.10(6) . . . . ? C3A N1A C2A C1A -175.82(5) . . . . ? O1A C1A C2A N1A -3.33(7) . . . . ? O2A C1A C2A N1A 176.85(5) . . . . ? Cu1A N1A C3A O3A 176.00(5) . . . . ? Cu1A N1A C3A C4A -2.50(7) . . . . ? C2A N1A C3A O3A -3.05(9) . . . . ? C2A N1A C3A C4A 178.45(5) . . . . ? Cu1A N2A C4A C3A 12.26(6) . . . . ? O3A C3A C4A N2A 174.39(5) . . . . ? N1A C3A C4A N2A -7.00(7) . . . . ? O4B Cu1B O1B C1B 167.08(4) . . . . ? O5B Cu1B O1B C1B -109.23(4) . . . . ? N1B Cu1B O1B C1B 3.23(4) . . . . ? N2B Cu1B O1B C1B -0.16(11) . . . . ? O4B Cu1B N1B C2B -75.20(8) . . . . ? O4B Cu1B N1B C3B 100.28(7) . . . . ? O5B Cu1B N1B C2B 85.28(4) . . . . ? O5B Cu1B N1B C3B -99.24(5) . . . . ? O1B Cu1B N1B C2B -2.81(4) . . . . ? O1B Cu1B N1B C3B 172.67(5) . . . . ? N2B Cu1B N1B C2B 176.40(4) . . . . ? N2B Cu1B N1B C3B -8.11(5) . . . . ? O4B Cu1B N2B C4B -151.30(4) . . . . ? O5B Cu1B N2B C4B 124.46(4) . . . . ? O1B Cu1B N2B C4B 15.68(11) . . . . ? N1B Cu1B N2B C4B 12.29(4) . . . . ? Cu1B O1B C1B O2B 177.80(5) . . . . ? Cu1B O1B C1B C2B -2.98(6) . . . . ? Cu1B N1B C2B C1B 1.99(6) . . . . ? C3B N1B C2B C1B -173.28(5) . . . . ? O1B C1B C2B N1B 0.73(7) . . . . ? O2B C1B C2B N1B 179.98(5) . . . . ? Cu1B N1B C3B O3B -177.83(5) . . . . ? Cu1B N1B C3B C4B 1.48(7) . . . . ? C2B N1B C3B O3B -2.71(10) . . . . ? C2B N1B C3B C4B 176.60(5) . . . . ? Cu1B N2B C4B C3B -14.55(6) . . . . ? O3B C3B C4B N2B -171.45(5) . . . . ? N1B C3B C4B N2B 9.18(7) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O4A H7A O6A 0.84(2) 1.90(2) 2.7374(7) 173(2) . O4A H8A O1B 0.83(2) 2.56(2) 3.1007(6) 124(2) 4_565 O4A H8A O2B 0.83(2) 1.84(2) 2.6708(6) 177(2) 4_565 O5A H9A O3B 0.82(2) 1.91(2) 2.7225(7) 175(2) 2_656 O5A H10A O3A 0.79(2) 2.01(2) 2.7711(7) 162(2) 3_766 O6A H11A O3A 0.85(2) 1.97(2) 2.8175(7) 173(2) 3_756 O6A H12A O2B 0.88(2) 1.90(2) 2.7750(7) 175(2) 3_757 N2A H1A O2A 0.89(2) 2.45(2) 3.1598(7) 138(1) 3_756 N2A H2A O1B 0.87(2) 2.34(2) 2.9887(7) 131(2) 4_565 N2A H2A O5B 0.87(2) 2.37(2) 3.0733(7) 138(2) 4_565 O4B H7B O6B 0.86(2) 1.82(2) 2.6795(7) 176(2) . O4B H8B O3A 0.74(2) 1.92(2) 2.6523(7) 171(2) 3_766 O5B H9B O6B 0.82(2) 2.08(2) 2.8688(7) 161(2) 1_545 O5B H10B O2A 0.85(2) 1.98(2) 2.8254(7) 176(2) . O6B H11B O3B 0.87(2) 1.82(2) 2.6849(7) 169(2) 3_767 O6B H12B O2A 0.85(2) 1.87(2) 2.7030(7) 169(2) 2_756 N2B H1B O5A 0.86(2) 2.24(2) 3.0720(7) 164(2) . N2B H2B O6A 0.83(2) 2.28(2) 2.9982(8) 145(1) . N2B H2B O1A 0.83(2) 2.44(2) 2.9600(7) 122(1) . _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 50.15 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.862 _refine_diff_density_min -1.239 _refine_diff_density_rms 0.121 ############################################################################# data_cugl10KXD _database_code_CSD 162659 _audit_creation_method XD _chemical_name_systematic ; Diaqua(glycylglycianato)copper(II) hydrate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H12 Cu N2 O6' _chemical_formula_weight 247.70 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' 'H' 'H' 0.0000 0.0000 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.8413(9) _cell_length_b 7.4402(5) _cell_length_c 15.765(2) _cell_angle_alpha 90.0 _cell_angle_beta 102.242(5) _cell_angle_gamma 90.0 _cell_volume 1701.2(3) _cell_formula_units_Z 8 _cell_measurement_temperature 10.2(8) _cell_measurement_reflns_used 16 _cell_measurement_theta_min 26.4 _cell_measurement_theta_max 28.2 _exptl_crystal_description Prism _exptl_crystal_colour 'deep blue' _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.934 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1016 _exptl_absorpt_coefficient_mu 2.571 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.3810 _exptl_absorpt_correction_T_max 0.5234 _exptl_absorpt_process_details 'XTAL 3.7 (Hall, du Boulay & Olthof-Hazekamp, 2000)' _exptl_special_details ; The correction for the absorption by the beryllium thermal shields was performed by PROFIT (Streltsov & Zavodnik, 1989) program. ; _diffrn_ambient_temperature 10.2(8) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator none _diffrn_measurement_device_type 'Huber 512 goniometer' _diffrn_measurement_method '\w-2\q scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1 _diffrn_reflns_number 68042 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_sigmaI/netI 0.0150 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 50.15 _reflns_number_total 17839 _reflns_number_gt 15531 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Local diffractometer control software' _computing_cell_refinement 'Local diffractometer control software' _computing_data_reduction 'PROFIT (Streltsov & Zavodnik, 1989)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'XD (Koritsanszky et al., 1999)' _computing_molecular_graphics 'SHELXTL (Bruker,1997)' _computing_publication_material 'SHELXTL (Bruker,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)] ' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method 'Becker-Coppens Isotropic Extinction Type 1 Gaussian' _refine_ls_extinction_coef 0.0098(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 15531 _refine_ls_number_parameters 796 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0333 _refine_ls_R_factor_gt 0.0221 _refine_ls_wR_factor_ref 0.0483 _refine_ls_wR_factor_gt 0.0299 _refine_ls_goodness_of_fit_ref 1.4265 _refine_ls_restrained_S_all 1.4265 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1A Cu 0.878785(6) 0.17971(1) 0.538998(6) 0.00437(2) Uani 1 1 d . . . O1A O 0.99089(3) 0.13044(8) 0.63034(3) 0.00699(9) Uani 1 1 d . . . O2A O 1.14393(3) 0.15182(8) 0.66014(3) 0.0079(1) Uani 1 1 d . . . O3A O 0.99284(3) 0.37177(7) 0.34734(3) 0.00706(9) Uani 1 1 d . . . O4A O 0.80144(3) 0.02868(7) 0.59614(3) 0.00738(9) Uani 1 1 d . . . O5A O 0.84474(3) 0.43434(7) 0.60636(3) 0.0080(1) Uani 1 1 d . . . O6A O 0.89770(4) -0.15471(8) 0.73704(3) 0.0089(1) Uani 1 1 d . . . N1A N 0.96777(3) 0.25669(7) 0.47541(3) 0.00607(8) Uani 1 1 d . . . N2A N 0.79131(3) 0.20076(7) 0.42150(3) 0.00706(9) Uani 1 1 d . . . C1A C 1.06676(3) 0.17312(7) 0.61064(3) 0.00579(8) Uani 1 1 d . . . C2A C 1.06281(3) 0.25571(7) 0.52110(3) 0.00624(9) Uani 1 1 d . . . C3A C 0.94105(3) 0.30857(7) 0.39514(3) 0.00561(8) Uani 1 1 d . . . C4A C 0.83781(3) 0.29336(8) 0.35941(3) 0.0074(1) Uani 1 1 d . . . H1A H 0.77980 0.07224 0.40150 0.00850 Uiso 1 1 d . . . H2A H 0.72676 0.24472 0.42077 0.00850 Uiso 1 1 d . . . H3A H 1.10465 0.17411 0.48684 0.00750 Uiso 1 1 d . . . H4A H 1.08916 0.39282 0.52868 0.00750 Uiso 1 1 d . . . H5A H 0.83124 0.22125 0.29822 0.00890 Uiso 1 1 d . . . H6A H 0.80851 0.42706 0.34506 0.00890 Uiso 1 1 d . . . H7A H 0.83308 -0.03617 0.64632 0.00890 Uiso 1 1 d . . . H8A H 0.74328 0.08013 0.60053 0.00890 Uiso 1 1 d . . . H9A H 0.78957 0.50148 0.58402 0.00960 Uiso 1 1 d . . . H10A H 0.89715 0.51296 0.61439 0.00960 Uiso 1 1 d . . . H11A H 0.94178 -0.22143 0.71310 0.01070 Uiso 1 1 d . . . H12A H 0.88852 -0.22080 0.78682 0.01070 Uiso 1 1 d . . . Cu1B Cu 1.021925(6) 0.31566(1) 0.870074(6) 0.00440(2) Uani 1 1 d . . . O1B O 1.11418(3) 0.36695(8) 0.97767(3) 0.00688(9) Uani 1 1 d . . . O2B O 1.14322(3) 0.33222(8) 1.12092(3) 0.0079(1) Uani 1 1 d . . . O3B O 0.80988(3) 0.12374(8) 0.96467(3) 0.0079(1) Uani 1 1 d . . . O4B O 1.08532(3) 0.47511(7) 0.80213(3) 0.0076(1) Uani 1 1 d . . . O5B O 1.11762(4) 0.09504(8) 0.83036(3) 0.0087(1) Uani 1 1 d . . . O6B O 1.19276(3) 0.74511(8) 0.87727(3) 0.0083(1) Uani 1 1 d . . . N1B N 0.95180(3) 0.22759(7) 0.94915(3) 0.00613(8) Uani 1 1 d . . . N2B N 0.91151(3) 0.23843(7) 0.77991(3) 0.00667(9) Uani 1 1 d . . . C1B C 1.09153(3) 0.31537(7) 1.04724(3) 0.00586(8) Uani 1 1 d . . . C2B C 0.99647(3) 0.23114(7) 1.03986(3) 0.00637(9) Uani 1 1 d . . . C3B C 0.86587(3) 0.17952(7) 0.92016(3) 0.00588(8) Uani 1 1 d . . . C4B C 0.83397(3) 0.19811(8) 0.82225(3) 0.0072(1) Uani 1 1 d . . . H1B H 0.88734 0.32125 0.72946 0.00800 Uiso 1 1 d . . . H2B H 0.93683 0.12243 0.76120 0.00800 Uiso 1 1 d . . . H3B H 0.96207 0.31999 1.07794 0.00770 Uiso 1 1 d . . . H4B H 1.00565 0.09652 1.06762 0.00770 Uiso 1 1 d . . . H5B H 0.78376 0.30678 0.80813 0.00860 Uiso 1 1 d . . . H6B H 0.79879 0.07511 0.79616 0.00860 Uiso 1 1 d . . . H7B H 1.12524 0.56132 0.83663 0.00910 Uiso 1 1 d . . . H8B H 1.05587 0.51765 0.74555 0.00910 Uiso 1 1 d . . . H9B H 1.13277 -0.02934 0.84163 0.01060 Uiso 1 1 d . . . H10B H 1.12200 0.11182 0.77099 0.01060 Uiso 1 1 d . . . H11B H 1.19432 0.77929 0.93629 0.01000 Uiso 1 1 d . . . H12B H 1.25453 0.72483 0.86993 0.01000 Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1A 0.00361(4) 0.00557(4) 0.00398(4) 0.00040(3) 0.00092(2) -0.00009(3) O1A 0.0047(1) 0.0107(2) 0.0057(1) 0.0016(1) 0.0014(1) 0.0000(1) O2A 0.0047(1) 0.0123(2) 0.0062(1) 0.0018(1) 0.0002(1) 0.0002(1) O3A 0.0060(2) 0.0099(2) 0.0055(1) 0.0017(1) 0.0017(1) -0.0007(1) O4A 0.0060(1) 0.0090(2) 0.0075(1) 0.0020(1) 0.0021(1) 0.0000(1) O5A 0.0068(2) 0.0075(2) 0.0093(2) 0.0000(1) 0.0013(1) 0.0004(1) O6A 0.0094(2) 0.0091(2) 0.0086(2) 0.0015(1) 0.0030(1) 0.0015(1) N1A 0.0046(1) 0.0093(2) 0.0043(1) 0.0017(1) 0.0007(1) -0.0002(1) N2A 0.0054(1) 0.0091(2) 0.0065(1) 0.0008(1) 0.0008(1) -0.0009(1) C1A 0.0043(1) 0.0078(2) 0.0052(1) 0.0007(1) 0.0007(1) 0.0003(1) C2A 0.0049(1) 0.0085(2) 0.0053(1) 0.0008(1) 0.0012(1) -0.0004(1) C3A 0.0050(1) 0.0075(2) 0.0044(1) 0.0009(1) 0.0011(1) -0.0002(1) C4A 0.0057(2) 0.0103(2) 0.0058(1) 0.0016(1) 0.0002(1) -0.0004(1) Cu1B 0.00387(4) 0.00563(4) 0.00366(4) 0.00021(3) 0.00073(2) -0.00039(3) O1B 0.0057(1) 0.0102(2) 0.0047(1) 0.0003(1) 0.0010(1) -0.0019(1) O2B 0.0060(2) 0.0124(2) 0.0048(1) 0.0004(1) -0.0001(1) -0.0019(1) O3B 0.0063(2) 0.0111(2) 0.0067(2) -0.0007(1) 0.0024(1) -0.0025(1) O4B 0.0081(2) 0.0081(2) 0.0063(1) 0.0013(1) 0.0011(1) -0.0018(1) O5B 0.0100(2) 0.0085(2) 0.0079(2) 0.0006(1) 0.0026(1) 0.0015(1) O6B 0.0074(2) 0.0104(2) 0.0072(2) -0.0007(1) 0.0017(1) -0.0004(1) N1B 0.0046(1) 0.0091(2) 0.0045(1) 0.0002(1) 0.0006(1) -0.0011(1) N2B 0.0063(1) 0.0085(2) 0.0053(1) -0.0003(1) 0.0013(1) -0.0005(1) C1B 0.0050(1) 0.0079(2) 0.0045(1) 0.0002(1) 0.0007(1) -0.0005(1) C2B 0.0056(1) 0.0084(2) 0.0051(1) 0.0003(1) 0.0011(1) -0.0010(1) C3B 0.0045(1) 0.0077(2) 0.0055(1) -0.0004(1) 0.0013(1) -0.0007(1) C4B 0.0054(1) 0.0103(2) 0.0057(1) -0.0008(1) 0.0007(1) -0.0004(1) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1A O1A 1.9900(4) . yes Cu1A O4A 1.9571(5) . yes Cu1A O5A 2.2803(5) . yes Cu1A N1A 1.9075(5) . yes Cu1A N2A 2.0301(5) . yes O1A C1A 1.2702(7) . yes O2A C1A 1.2517(6) . yes O3A C3A 1.2749(7) . yes O4A H7A .9600(5) . no O4A H8A .9601(5) . no O5A H9A .9601(4) . no O5A H10A .9599(5) . no O6A H11A .9600(6) . no O6A H12A .9600(5) . no N1A C2A 1.4414(6) . yes N1A C3A 1.3019(7) . yes N2A C4A 1.4817(7) . yes N2A H1A 1.0100(5) . no N2A H2A 1.0101(5) . no C1A C2A 1.5292(7) . yes C2A H3A 1.0900(5) . no C2A H4A 1.0900(5) . no C3A C4A 1.5204(6) . yes C4A H5A 1.0900(5) . no C4A H6A 1.0900(6) . no Cu1B O1B 1.9780(5) . yes Cu1B O4B 1.9666(5) . yes Cu1B O5B 2.3411(6) . yes Cu1B N1B 1.9018(5) . yes Cu1B N2B 2.0120(4) . yes O1B C1B 1.2726(7) . yes O2B C1B 1.2552(6) . yes O3B C3B 1.2659(7) . yes O4B H7B .9600(5) . no O4B H8B .9600(5) . no O5B H9B .9600(6) . no O5B H10B .9600(5) . no O6B H11B .9601(5) . no O6B H12B .9600(5) . no N1B C2B 1.4433(6) . yes N1B C3B 1.3100(6) . yes N2B C4B 1.4784(7) . yes N2B H1B 1.0099(5) . no N2B H2B 1.0100(5) . no C1B C2B 1.5255(7) . yes C2B H3B 1.0900(5) . no C2B H4B 1.0900(5) . no C3B C4B 1.5218(7) . yes C4B H5B 1.0901(5) . no C4B H6B 1.0900(5) . no 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_3 _geom_angle_publ_flag O1A Cu1A O4A 92.47(2) . . yes O1A Cu1A O5A 92.86(2) . . yes O1A Cu1A N1A 82.52(2) . . yes O1A Cu1A N2A 161.67(2) . . yes O4A Cu1A O5A 93.05(2) . . yes O4A Cu1A N1A 162.42(2) . . yes O4A Cu1A N2A 98.06(2) . . yes O5A Cu1A N1A 103.99(2) . . yes O5A Cu1A N2A 101.47(2) . . yes N1A Cu1A N2A 82.96(2) . . yes C1A O1A CU1A 115.18(4) . . yes Cu1A O4A H7A 115.83(3) . . no Cu1A O4A H8A 115.36(4) . . no H7A O4A H8A 115.54(5) . . no Cu1A O5A H9A 121.16(3) . . no Cu1A O5A H10A 108.32(4) . . no H9A O5A H10A 109.60(5) . . no H11A O6A H12A 106.45(6) . . no C2A N1A CU1A 116.68(4) . . yes C2A N1A C3A 123.46(5) . . yes C3A N1A CU1A 119.85(3) . . yes C4A N2A CU1A 109.96(3) . . yes Cu1A N2A H1A 104.18(3) . . no Cu1A N2A H2A 117.19(4) . . no C4A N2A H1A 107.80(4) . . no C4A N2A H2A 114.54(4) . . no H1A N2A H2A 101.88(4) . . no O1A C1A O2A 123.87(5) . . yes O1A C1A C2A 117.62(4) . . yes O2A C1A C2A 118.51(5) . . yes N1A C2A C1A 107.77(4) . . yes N1A C2A H3A 110.80(4) . . no N1A C2A H4A 109.90(4) . . no C1A C2A H3A 108.62(4) . . no C1A C2A H4A 109.40(4) . . no H3A C2A H4A 110.29(5) . . no O3A C3A N1A 125.90(4) . . yes O3A C3A C4A 119.67(4) . . yes N1A C3A C4A 114.42(4) . . yes N2A C4A C3A 111.33(4) . . yes N2A C4A H5A 112.89(5) . . no N2A C4A H6A 109.89(4) . . no C3A C4A H5A 104.98(4) . . no C3A C4A H6A 109.59(4) . . no H5A C4A H6A 107.98(4) . . no O1B Cu1B O4B 91.52(2) . . yes O1B Cu1B O5B 90.90(2) . . yes O1B Cu1B N1B 83.10(2) . . yes O1B Cu1B N2B 166.63(2) . . yes O4B Cu1B O5B 83.68(2) . . yes O4B Cu1B N1B 163.02(2) . . yes O4B Cu1B N2B 101.51(2) . . yes O5B Cu1B N1B 112.40(2) . . yes O5B Cu1B N2B 93.45(2) . . yes N1B Cu1B N2B 83.56(2) . . yes Cu1B O1B C1B 114.81(4) . . yes Cu1B O4B H7B 113.80(4) . . no Cu1B O4B H8B 121.93(4) . . no H7B O4B H8B 114.26(5) . . no Cu1B O5B H9B 139.29(4) . . no Cu1B O5B H10B 109.87(4) . . no H9B O5B H10B 104.13(5) . . no H11B O6B H12B 109.33(4) . . no C2B N1B Cu1B 116.29(3) . . yes C2B N1B C3B 124.01(5) . . yes C3B N1B Cu1B 119.54(4) . . yes C4B N2B Cu1B 109.53(3) . . yes Cu1B N2B H1B 118.83(4) . . no Cu1B N2B H2B 98.78(3) . . no C4B N2B H1B 107.39(4) . . no C4B N2B H2B 109.38(5) . . no H1B N2B H2B 112.54(5) . . no O1B C1B O2B 123.10(6) . . yes O1B C1B C2B 117.85(5) . . yes O2B C1B C2B 119.04(5) . . yes N1B C2B C1B 107.83(5) . . yes N1B C2B H3B 112.73(4) . . no N1B C2B H4B 111.90(4) . . no C1B C2B H3B 104.03(4) . . no C1B C2B H4B 108.18(4) . . no H3B C2B H4B 111.68(5) . . no O3B C3B N1B 126.95(5) . . yes O3B C3B C4B 119.50(4) . . yes N1B C3B C4B 113.55(4) . . yes N2B C4B C3B 111.83(4) . . yes N2B C4B H5B 108.73(5) . . no N2B C4B H6B 110.88(4) . . no C3B C4B H5B 109.07(4) . . no C3B C4B H6B 109.12(5) . . no H5B C4B H6B 107.08(4) . . no _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 50.15 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.862 _refine_diff_density_min -1.239 _refine_diff_density_rms 0.121 ############################################################################# data_cugl10KVO _database_code_CSD 162660 _audit_creation_method ASRED _chemical_name_systematic ; Diaqua(glycylglycianato)copper(II) hydrate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H12 Cu N2 O6' _chemical_formula_weight 247.70 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' 'H' 'H' 0.0000 0.0000 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.8413(9) _cell_length_b 7.4402(5) _cell_length_c 15.765(2) _cell_angle_alpha 90.0 _cell_angle_beta 102.242(5) _cell_angle_gamma 90.0 _cell_volume 1701.2(3) _cell_formula_units_Z 8 _cell_measurement_temperature 10.2(8) _cell_measurement_reflns_used 16 _cell_measurement_theta_min 26.4 _cell_measurement_theta_max 28.2 _exptl_crystal_description Prism _exptl_crystal_colour 'deep blue' _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.934 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1016 _exptl_absorpt_coefficient_mu 2.571 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.3810 _exptl_absorpt_correction_T_max 0.5234 _exptl_absorpt_process_details 'XTAL 3.7 (Hall, du Boulay & Olthof-Hazekamp, 2000)' _exptl_special_details ; The correction for the absorption by the beryllium thermal shields was performed by PROFIT (Streltsov & Zavodnik, 1989) program. ; _diffrn_ambient_temperature 10.2(8) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator none _diffrn_measurement_device_type 'Huber 512 goniometer' _diffrn_measurement_method '\w-2\q scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1 _diffrn_reflns_number 68042 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_sigmaI/netI 0.0150 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 50.15 _reflns_number_total 17839 _reflns_number_gt 15611 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Local diffractometer control software' _computing_cell_refinement 'Local diffractometer control software' _computing_data_reduction 'PROFIT (Streltsov & Zavodnik, 1989)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'ASRED (Figgis et al., 1998)' _computing_molecular_graphics 'SHELXTL (Bruker,1997)' _computing_publication_material 'SHELXTL (Bruker,1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)]' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0095(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 17828 _refine_ls_number_parameters 631 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0273 _refine_ls_R_factor_gt 0.0223 _refine_ls_wR_factor_ref 0.0509 #_refine_ls_wR_factor_gt 0.0509 _refine_ls_goodness_of_fit_ref 1.4824 _refine_ls_restrained_S_all 1.4824 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1A Cu 0.87877(1) 0.17965(1) 0.53902(1) 0.00429(2) Uani 1 1 d . . . O1A O 0.99076(3) 0.13041(7) 0.63035(3) 0.00682(8) Uani 1 1 d . . . O2A O 1.14399(3) 0.15183(6) 0.66020(3) 0.00778(9) Uani 1 1 d . . . O3A O 0.99291(3) 0.37189(6) 0.34729(3) 0.00692(9) Uani 1 1 d . . . O4A O 0.80149(3) 0.02869(7) 0.59616(3) 0.00728(8) Uani 1 1 d . . . O5A O 0.84469(3) 0.43436(7) 0.60635(3) 0.00787(9) Uani 1 1 d . . . O6A O 0.89777(4) -0.15474(8) 0.73709(4) 0.00894(9) Uani 1 1 d . . . N1A N 0.96768(3) 0.25652(6) 0.47541(3) 0.00565(8) Uani 1 1 d . . . N2A N 0.79136(3) 0.20064(7) 0.42150(3) 0.00667(8) Uani 1 1 d . . . C1A C 1.06676(3) 0.17321(6) 0.61062(3) 0.00509(9) Uani 1 1 d . . . C2A C 1.06288(3) 0.25572(7) 0.52113(3) 0.00550(9) Uani 1 1 d . . . C3A C 0.94108(3) 0.30864(6) 0.39514(3) 0.00492(9) Uani 1 1 d . . . C4A C 0.83778(3) 0.29347(7) 0.35940(3) 0.00670(9) Uani 1 1 d . . . H1A H 0.7792(9) 0.091(2) 0.4023(9) 0.00600 Uiso 1 1 d . . . H2A H 0.737(1) 0.253(2) 0.4197(9) 0.00600 Uiso 1 1 d . . . H3A H 1.1029(8) 0.194(1) 0.4924(7) 0.00500 Uiso 1 1 d . . . H4A H 1.0898(7) 0.375(2) 0.5283(7) 0.00500 Uiso 1 1 d . . . H5A H 0.8277(8) 0.232(2) 0.3049(9) 0.00600 Uiso 1 1 d . . . H6A H 0.8119(7) 0.412(2) 0.3488(6) 0.00600 Uiso 1 1 d . . . H7A H 0.828(1) -0.022(2) 0.642(1) 0.00700 Uiso 1 1 d . . . H8A H 0.753(1) 0.067(2) 0.604(1) 0.00700 Uiso 1 1 d . . . H9A H 0.797(1) 0.494(2) 0.583(1) 0.00700 Uiso 1 1 d . . . H10A H 0.889(1) 0.507(2) 0.612(1) 0.00700 Uiso 1 1 d . . . H11A H 0.932(1) -0.206(3) 0.720(1) 0.00900 Uiso 1 1 d . . . H12A H 0.885(1) -0.216(3) 0.775(1) 0.00900 Uiso 1 1 d . . . Cu1B Cu 1.02195(1) 0.31565(1) 0.87009(1) 0.00432(2) Uani 1 1 d . . . O1B O 1.11424(3) 0.36696(7) 0.97758(3) 0.00671(8) Uani 1 1 d . . . O2B O 1.14324(3) 0.33232(6) 1.12100(3) 0.00771(9) Uani 1 1 d . . . O3B O 0.80982(3) 0.12354(6) 0.96470(3) 0.00771(9) Uani 1 1 d . . . O4B O 1.08530(3) 0.47510(7) 0.80214(3) 0.00746(8) Uani 1 1 d . . . O5B O 1.11759(4) 0.09500(7) 0.83038(3) 0.00864(9) Uani 1 1 d . . . O6B O 1.19281(4) 0.74501(7) 0.87732(3) 0.00826(9) Uani 1 1 d . . . N1B N 0.95182(3) 0.22760(7) 0.94910(3) 0.00571(8) Uani 1 1 d . . . N2B N 0.91155(3) 0.23843(7) 0.77988(3) 0.00633(8) Uani 1 1 d . . . C1B C 1.09158(3) 0.31528(7) 1.04725(3) 0.00514(8) Uani 1 1 d . . . C2B C 0.99644(3) 0.23110(7) 1.03992(3) 0.00572(9) Uani 1 1 d . . . C3B C 0.86586(3) 0.17954(6) 0.92019(3) 0.00517(8) Uani 1 1 d . . . C4B C 0.83393(3) 0.19808(7) 0.82224(3) 0.00646(9) Uani 1 1 d . . . H1B H 0.890(1) 0.309(2) 0.736(1) 0.00600 Uiso 1 1 d . . . H2B H 0.9300(8) 0.145(2) 0.7618(8) 0.00600 Uiso 1 1 d . . . H3B H 0.9662(8) 0.303(1) 1.0755(8) 0.00600 Uiso 1 1 d . . . H4B H 1.0018(7) 0.114(2) 1.0667(7) 0.00600 Uiso 1 1 d . . . H5B H 0.7915(9) 0.291(2) 0.8109(7) 0.00700 Uiso 1 1 d . . . H6B H 0.8004(9) 0.097(2) 0.7989(8) 0.00700 Uiso 1 1 d . . . H7B H 1.119(1) 0.550(3) 0.828(1) 0.00700 Uiso 1 1 d . . . H8B H 1.061(1) 0.516(2) 0.756(1) 0.00700 Uiso 1 1 d . . . H9B H 1.129(1) -0.011(3) 0.839(1) 0.00800 Uiso 1 1 d . . . H10B H 1.125(1) 0.111(2) 0.783(1) 0.00800 Uiso 1 1 d . . . H11B H 1.197(1) 0.768(2) 0.924(1) 0.00800 Uiso 1 1 d . . . H12B H 1.243(1) 0.727(2) 0.8718(9) 0.00800 Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1A 0.00373(3) 0.00534(5) 0.00388(4) 0.00039(2) 0.00097(3) -0.00006(2) O1A 0.0045(1) 0.0104(1) 0.0058(1) 0.0016(1) 0.00160(9) -0.0001(1) O2A 0.0044(1) 0.0124(2) 0.0059(1) 0.0020(1) -0.0001(1) 0.0004(1) O3A 0.0059(1) 0.0097(2) 0.0053(1) 0.0017(1) 0.0017(1) -0.0008(1) O4A 0.0057(1) 0.0089(1) 0.0075(1) 0.0022(1) 0.0020(1) 0.0000(1) O5A 0.0067(1) 0.0074(2) 0.0093(1) -0.0002(1) 0.0012(1) 0.00040(9) O6A 0.0096(1) 0.0092(2) 0.0085(1) 0.0014(1) 0.0029(1) 0.0014(1) N1A 0.0042(1) 0.0086(2) 0.0041(1) 0.0016(1) 0.00070(9) -0.0002(1) N2A 0.0049(1) 0.0089(2) 0.0062(1) 0.0009(1) 0.0011(1) -0.0010(1) C1A 0.0037(1) 0.0072(2) 0.0043(1) 0.0009(1) 0.0007(1) 0.0003(1) C2A 0.0044(1) 0.0077(2) 0.0045(1) 0.0009(1) 0.0009(1) -0.0003(1) C3A 0.0042(1) 0.0069(2) 0.0036(1) 0.0009(1) 0.0009(1) -0.0003(1) C4A 0.0046(1) 0.0099(2) 0.0052(1) 0.0017(1) 0.0002(1) -0.0005(1) Cu1B 0.00387(3) 0.00544(4) 0.00362(3) 0.00012(2) 0.00071(3) -0.00038(3) O1B 0.0058(1) 0.0099(2) 0.0044(1) 0.00052(9) 0.00131(9) -0.0016(1) O2B 0.0060(1) 0.0124(2) 0.0041(1) 0.0003(1) -0.0002(1) -0.0022(1) O3B 0.0061(1) 0.0111(2) 0.0064(1) -0.0006(1) 0.0023(1) -0.0024(1) O4B 0.0082(1) 0.0080(1) 0.0060(1) 0.0014(1) 0.0011(1) -0.0016(1) O5B 0.0100(2) 0.0086(2) 0.0077(1) 0.0007(1) 0.0028(1) 0.0017(1) O6B 0.0071(1) 0.0102(2) 0.0075(1) -0.0007(1) 0.00163(9) -0.0005(1) N1B 0.0044(1) 0.0086(2) 0.0040(1) 0.0001(1) 0.00053(9) -0.0012(1) N2B 0.0056(1) 0.0086(2) 0.0048(1) 0.0000(1) 0.0013(1) -0.0005(1) C1B 0.0042(1) 0.0072(2) 0.0039(1) 0.0002(1) 0.0006(1) -0.0007(1) C2B 0.0048(1) 0.0079(2) 0.0045(1) 0.0004(1) 0.0010(1) -0.0010(1) C3B 0.0038(1) 0.0072(2) 0.0046(1) -0.0006(1) 0.0010(1) -0.0008(1) C4B 0.0048(1) 0.0099(2) 0.0045(1) -0.0007(1) 0.0007(1) -0.0004(1) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1A O1A 1.9887(4) . yes Cu1A O4A 1.9562(5) . yes Cu1A O5A 2.2807(5) . yes Cu1A N1A 1.9066(5) . yes Cu1A N2A 2.0299(5) . yes O1A C1A 1.2724(7) . yes O2A C1A 1.2531(6) . yes O3A C3A 1.2761(7) . yes O4A H7A .84(1) . no O4A H8A .81(2) . no O5A H9A .85(1) . no O5A H10A .84(1) . no O6A H11A .73(2) . no O6A H12A .81(2) . no N1A C2A 1.4436(6) . yes N1A C3A 1.3022(7) . yes N2A C4A 1.4820(7) . yes N2A H1A .88(1) . no N2A H2A .89(2) . no C1A C2A 1.5284(7) . yes C2A H3A .94(1) . no C2A H4A .97(1) . no C3A C4A 1.5213(6) . yes C4A H5A .96(1) . no C4A H6A .96(1) . no Cu1B O1B 1.9772(5) . yes Cu1B O4B 1.9662(5) . yes Cu1B O5B 2.3406(6) . yes Cu1B N1B 1.9010(5) . yes Cu1B N2B 2.0122(5) . yes O1B C1B 1.2744(7) . yes O2B C1B 1.2561(6) . yes O3B C3B 1.2669(7) . yes O4B H7B .80(2) . no O4B H8B .80(1) . no O5B H9B .81(2) . no O5B H10B .79(2) . no O6B H11B .75(2) . no O6B H12B .78(2) . no N1B C2B 1.4447(6) . yes N1B C3B 1.3102(6) . yes N2B C4B 1.4797(7) . yes N2B H1B .87(1) . no N2B H2B .82(1) . no C1B C2B 1.5266(7) . yes C2B H3B .95(1) . no C2B H4B .96(1) . no C3B C4B 1.5224(7) . yes C4B H5B .93(1) . no C4B H6B .93(1) . no 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_3 _geom_angle_publ_flag O1A Cu1A O4A 92.43(2) . . yes O1A Cu1A O5A 92.86(2) . . yes O1A Cu1A N1A 82.57(2) . . yes O1A Cu1A N2A 161.67(2) . . yes O4A Cu1A O5A 93.05(2) . . yes O4A Cu1A N1A 162.40(2) . . yes O4A Cu1A N2A 98.10(2) . . yes O5A Cu1A N1A 104.01(2) . . yes O5A Cu1A N2A 101.48(2) . . yes N1A Cu1A N2A 82.91(2) . . yes C1A O1A Cu1A 115.15(4) . . yes Cu1A O4A H7A 116(1) . . no Cu1A O4A H8A 120(1) . . no H7A O4A H8A 107(2) . . no Cu1A O5A H9A 119(1) . . no Cu1A O5A H10A 110(1) . . no H9A O5A H10A 106(1) . . no H11A O6A H12A 106(2) . . no C2A N1A Cu1A 116.71(4) . . yes C2A N1A C3A 123.33(5) . . yes C3A N1A Cu1A 119.96(3) . . yes C4A N2A Cu1A 110.01(3) . . yes Cu1A N2A H1A 106.8(8) . . no Cu1A N2A H2A 117.5(9) . . no C4A N2A H1A 107(1) . . no C4A N2A H2A 109(1) . . no H1A N2A H2A 106(1) . . no O1A C1A O2A 123.83(5) . . yes O1A C1A C2A 117.67(4) . . yes O2A C1A C2A 118.50(4) . . yes N1A C2A C1A 107.69(4) . . yes N1A C2A H3A 114.4(6) . . no N1A C2A H4A 112.9(6) . . no C1A C2A H3A 110.2(6) . . no C1A C2A H4A 109.0(6) . . no H3A C2A H4A 102.5(9) . . no O3A C3A N1A 125.99(4) . . yes O3A C3A C4A 119.66(5) . . yes N1A C3A C4A 114.33(5) . . yes N2A C4A C3A 111.28(4) . . yes N2A C4A H5A 111.4(9) . . no N2A C4A H6A 108.5(7) . . no C3A C4A H5A 108.8(7) . . no C3A C4A H6A 109.3(6) . . no H5A C4A H6A 108(1) . . no O1B Cu1B O4B 91.49(2) . . yes O1B Cu1B O5B 90.88(2) . . yes O1B Cu1B N1B 83.17(2) . . yes O1B Cu1B N2B 166.70(2) . . yes O4B Cu1B O5B 83.70(2) . . yes O4B Cu1B N1B 163.02(2) . . yes O4B Cu1B N2B 101.48(2) . . yes O5B Cu1B N1B 112.39(2) . . yes O5B Cu1B N2B 93.43(2) . . yes N1B Cu1B N2B 83.56(2) . . yes Cu1B O1B C1B 114.77(4) . . yes Cu1B O4B H7B 118(1) . . no Cu1B O4B H8B 123(1) . . no H7B O4B H8B 108(2) . . no Cu1B O5B H9B 139(1) . . no Cu1B O5B H10B 111(1) . . no H9B O5B H10B 104(2) . . no H11B O6B H12B 106(2) . . no C2B N1B Cu1B 116.33(3) . . yes C2B N1B C3B 123.89(5) . . yes C3B N1B Cu1B 119.62(4) . . yes C4B N2B Cu1B 109.52(3) . . yes Cu1B N2B H1B 119.7(9) . . no Cu1B N2B H2B 101.9(8) . . no C4B N2B H1B 107(1) . . no C4B N2B H2B 110(1) . . no H1B N2B H2B 109(1) . . no O1B C1B O2B 123.13(5) . . yes O1B C1B C2B 117.87(4) . . yes O2B C1B C2B 119.00(5) . . yes N1B C2B C1B 107.74(4) . . yes N1B C2B H3B 114.8(6) . . no N1B C2B H4B 113.3(7) . . no C1B C2B H3B 105.6(6) . . no C1B C2B H4B 110.4(6) . . no H3B C2B H4B 104.8(9) . . no O3B C3B N1B 127.03(5) . . yes O3B C3B C4B 119.46(4) . . yes N1B C3B C4B 113.50(4) . . yes N2B C4B C3B 111.81(4) . . yes N2B C4B H5B 108.9(9) . . no N2B C4B H6B 112.7(9) . . no C3B C4B H5B 108.4(7) . . no C3B C4B H6B 110.6(8) . . no H5B C4B H6B 104(1) . . no _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 50.15 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.862 _refine_diff_density_min -1.239 _refine_diff_density_rms 0.121