Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_cobre1 _database_code_CSD 182218 _audit_creation_method SHELXL-97 _audit_creation_date '2001-01-06' _journal_coden_Cambridge 186 loop_ _publ_author_name 'Gasque, Laura' 'Acevedo-Chavez, Rodolfo' 'Bernes, Sylvain' 'Costas, Maria Eugenia' 'Medina, Gerardo' _publ_contact_author_name 'Dr Laura Gasque' _publ_contact_author_address ; Facultad de Quimica Universidad Nacional Autonoma de Mexico Mexico 04510 MEXICO ; _publ_contact_author_phone '(+525)6223811' _publ_contact_author_fax '(+525)6223811' _publ_contact_author_email gasquel@servidor.unam.mx _publ_requested_journal 'J. Chem .Soc., Dalton Trans.' # 3. TITLE AND AUTHOR LIST _publ_section_title ; A ferrimagnetic tetranuclear cyclic copper(II) complex. [Cyclo-tetrakis-(\m-\h~3~-hydroxy-\k~1~ O ethanoato: \k~1~O: \k~2~ O') tetrakis 1,10-phenanthroline, tetracopper] tetranitrate dihydrate. Structure and magnetic properties. ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. #============================================================================ # 4. TEXT _publ_section_references ; Fait, J. (1991). XSCAnS Users Manual, Siemens Analytical X-ray Instruments Inc., Madison, WI, USA. Sheldrick, G.M. (1998). SHELXTL-plus, release 5.10, Siemens Analytical X-ray Instruments Inc., Madison, WI, USA. Sheldrick, G.M. (1997). SHELX97 Users Manual, University of Gottingen, Germany. ; _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H48 Cu4 N12 O26' _chemical_formula_weight 1559.22 _chemical_compound_source 'Recrystallized from MeOH/H~2~O' _exptl_crystal_preparation 'mounted in air' 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 Tetragonal _symmetry_space_group_name_H-M P-421c _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_Int_Tables_number 114 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 20.995(2) _cell_length_b 20.995(2) _cell_length_c 7.2370(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3190.0(6) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 44 _cell_measurement_theta_min 3.54 _cell_measurement_theta_max 12.44 _exptl_crystal_description needle _exptl_crystal_colour blue _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.623 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1584 _exptl_absorpt_coefficient_mu 1.409 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ; correction not applied due to the needle shape of the crystal ; _exptl_special_details ? _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_source_current 30 _diffrn_source_voltage 50 _diffrn_source_power 1.5 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens P4' _diffrn_detector 'Scintillation counter' _diffrn_measurement_method '\2q/\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 5 0 4 1 1 1 2 2 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1.5 _diffrn_reflns_number 4051 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0426 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 24.99 _reflns_number_total 1956 _reflns_number_gt 1659 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'XSCAnS 2.20b (Fait, 1991)' _computing_cell_refinement 'XSCAnS 2.20b (Fait, 1991)' _computing_data_reduction 'XSCAnS 2.20b (Fait, 1991)' _computing_structure_solution 'SHELXTL 5.10 (Sheldrick, 1998)' _computing_structure_refinement 'SHELX97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL 5.10 (Sheldrick, 1998)' _computing_publication_material 'SHELX97 (Sheldrick, 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. H atoms were placed on idealized positions except for hydroxyl group (H18) and water molecule (H24A and H24B) for which H atoms were found on difference maps. H atoms were refined using a riding model. ; _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^)+(0.0786P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'geom + difmap' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.11(3) _refine_ls_number_reflns 1956 _refine_ls_number_parameters 227 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0506 _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_ref 0.1159 _refine_ls_wR_factor_gt 0.1095 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.09047(3) 0.86425(3) 0.91008(11) 0.0333(2) Uani 1 1 d . . . N1 N 0.1798(2) 0.8501(2) 0.8259(7) 0.0353(11) Uani 1 1 d . . . C2 C 0.2205(3) 0.8920(3) 0.7495(9) 0.0463(16) Uani 1 1 d . . . H2A H 0.2059 0.9325 0.7185 0.056 Uiso 1 1 d R . . C3 C 0.2840(3) 0.8766(4) 0.7156(11) 0.0565(19) Uani 1 1 d . . . H3A H 0.3113 0.9066 0.6640 0.068 Uiso 1 1 calc R . . C4 C 0.3061(3) 0.8169(3) 0.7586(10) 0.0523(17) Uani 1 1 d . . . H4A H 0.3487 0.8067 0.7397 0.063 Uiso 1 1 calc R . . C5 C 0.2640(3) 0.7711(3) 0.8313(9) 0.0426(15) Uani 1 1 d . . . C6 C 0.2810(3) 0.7061(4) 0.8704(9) 0.0514(18) Uani 1 1 d . . . H6A H 0.3223 0.6924 0.8456 0.062 Uiso 1 1 calc R . . C7 C 0.2379(3) 0.6637(3) 0.9435(9) 0.0499(18) Uani 1 1 d . . . H7A H 0.2504 0.6220 0.9685 0.060 Uiso 1 1 calc R . . C8 C 0.1740(3) 0.6833(3) 0.9812(9) 0.0441(15) Uani 1 1 d . . . C9 C 0.1261(4) 0.6436(3) 1.0548(10) 0.0559(19) Uani 1 1 d . . . H9A H 0.1348 0.6013 1.0833 0.067 Uiso 1 1 calc R . . C10 C 0.0678(3) 0.6678(3) 1.0831(13) 0.0577(18) Uani 1 1 d . . . H10A H 0.0358 0.6417 1.1291 0.069 Uiso 1 1 calc R . . C11 C 0.0541(3) 0.7324(3) 1.0443(10) 0.0472(17) Uani 1 1 d . . . H11A H 0.0135 0.7480 1.0677 0.057 Uiso 1 1 calc R . . N12 N 0.0974(2) 0.7710(2) 0.9764(7) 0.0370(11) Uani 1 1 d . . . C13 C 0.1562(3) 0.7482(2) 0.9433(8) 0.0349(13) Uani 1 1 d . . . C14 C 0.2014(3) 0.7906(3) 0.8667(8) 0.0325(13) Uani 1 1 d . . . O15 O 0.00515(19) 0.87540(19) 1.0174(6) 0.0401(10) Uani 1 1 d . . . C16 C -0.0018(3) 0.9027(2) 1.1702(8) 0.0290(11) Uani 1 1 d . . . C17 C 0.0537(2) 0.9180(3) 1.2930(8) 0.0347(13) Uani 1 1 d . . . H17A H 0.0566 0.9637 1.3092 0.042 Uiso 1 1 calc R . . H17B H 0.0471 0.8989 1.4135 0.042 Uiso 1 1 calc R . . O18 O 0.11177(16) 0.89458(18) 1.2154(6) 0.0354(9) Uani 1 1 d . . . H18 H 0.1420 0.9311 1.2068 0.053 Uiso 1 1 d R . . O19 O -0.05636(16) 0.91856(19) 1.2312(6) 0.0374(10) Uani 1 1 d . . . N20 N 0.4899(3) 0.7377(3) 0.8542(9) 0.0523(15) Uani 1 1 d . . . O21 O 0.5163(3) 0.6864(3) 0.8720(9) 0.0833(18) Uani 1 1 d . . . O22 O 0.4449(2) 0.7402(3) 0.7443(10) 0.088(2) Uani 1 1 d . . . O23 O 0.5070(3) 0.7838(3) 0.9418(14) 0.120(3) Uani 1 1 d . . . O24 O 0.4526(6) 0.9077(6) 0.832(4) 0.179(11) Uani 0.50 1 d P . . H24A H 0.4702 0.9075 0.9285 0.268 Uiso 0.50 1 d PR . . H24B H 0.4661 0.9113 0.7485 0.268 Uiso 0.50 1 d PR . . 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 Cu1 0.0280(3) 0.0273(3) 0.0445(4) -0.0020(4) 0.0023(4) 0.0072(2) N1 0.034(2) 0.032(2) 0.040(3) -0.006(2) 0.003(2) 0.009(2) C2 0.048(3) 0.044(3) 0.047(4) -0.004(3) 0.008(3) 0.007(3) C3 0.033(3) 0.068(5) 0.068(5) -0.017(4) 0.011(4) -0.005(3) C4 0.038(3) 0.070(4) 0.049(4) -0.015(4) 0.006(3) 0.012(3) C5 0.039(3) 0.051(4) 0.038(3) -0.017(3) -0.005(3) 0.017(3) C6 0.046(3) 0.068(4) 0.040(4) -0.012(4) -0.004(3) 0.029(3) C7 0.063(4) 0.044(3) 0.042(4) -0.017(3) -0.019(4) 0.028(3) C8 0.060(4) 0.034(3) 0.038(3) -0.008(3) -0.009(3) 0.019(3) C9 0.083(5) 0.028(3) 0.056(5) 0.004(3) -0.002(4) 0.006(3) C10 0.064(4) 0.041(3) 0.068(5) 0.007(4) 0.005(5) -0.008(3) C11 0.045(3) 0.038(3) 0.058(5) -0.002(3) 0.004(3) 0.003(3) N12 0.037(3) 0.030(2) 0.044(3) -0.007(2) -0.002(2) 0.0023(19) C13 0.046(3) 0.025(3) 0.035(3) -0.002(3) -0.011(3) 0.011(2) C14 0.032(3) 0.036(3) 0.030(3) -0.007(2) -0.006(3) 0.009(2) O15 0.0272(18) 0.045(2) 0.049(2) -0.017(2) -0.002(2) 0.0046(17) C16 0.027(3) 0.020(2) 0.040(3) 0.002(3) 0.001(3) -0.003(2) C17 0.034(3) 0.034(3) 0.037(3) 0.000(3) -0.005(3) 0.002(2) O18 0.0260(17) 0.0325(19) 0.048(2) 0.003(2) -0.0025(18) 0.0022(15) O19 0.0207(17) 0.041(2) 0.050(3) -0.010(2) 0.0032(19) -0.0011(16) N20 0.036(3) 0.049(3) 0.072(4) -0.009(3) 0.012(3) -0.008(2) O21 0.109(5) 0.058(3) 0.084(4) 0.011(3) 0.013(4) 0.018(3) O22 0.046(3) 0.109(5) 0.107(5) -0.011(4) -0.012(3) 0.011(3) O23 0.066(4) 0.088(4) 0.206(9) -0.081(6) -0.021(5) -0.010(3) O24 0.096(9) 0.047(6) 0.39(3) 0.024(15) 0.009(17) 0.014(6) _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 Cu1 O19 1.965(4) 4_667 ? Cu1 O15 1.966(4) . ? Cu1 N1 1.994(4) . ? Cu1 N12 2.021(5) . ? Cu1 O18 2.343(4) . ? N1 C2 1.346(8) . ? N1 C14 1.360(7) . ? C2 C3 1.394(9) . ? C3 C4 1.372(10) . ? C4 C5 1.407(9) . ? C5 C14 1.400(8) . ? C5 C6 1.440(9) . ? C6 C7 1.376(10) . ? C7 C8 1.430(9) . ? C8 C9 1.410(9) . ? C8 C13 1.440(7) . ? C9 C10 1.341(10) . ? C10 C11 1.414(9) . ? C11 N12 1.311(8) . ? N12 C13 1.346(7) . ? C13 C14 1.415(8) . ? O15 C16 1.255(6) . ? C16 O19 1.271(7) . ? C16 C17 1.500(8) . ? C17 O18 1.430(7) . ? O19 Cu1 1.965(4) 3_467 ? N20 O23 1.213(8) . ? N20 O21 1.219(8) . ? N20 O22 1.236(8) . ? 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 O19 Cu1 O15 90.94(17) 4_667 . ? O19 Cu1 N1 93.35(18) 4_667 . ? O15 Cu1 N1 174.34(19) . . ? O19 Cu1 N12 162.24(18) 4_667 . ? O15 Cu1 N12 94.98(18) . . ? N1 Cu1 N12 81.99(18) . . ? O19 Cu1 O18 106.18(15) 4_667 . ? O15 Cu1 O18 76.65(15) . . ? N1 Cu1 O18 98.59(17) . . ? N12 Cu1 O18 91.48(17) . . ? C2 N1 C14 118.5(5) . . ? C2 N1 Cu1 128.7(4) . . ? C14 N1 Cu1 112.6(4) . . ? N1 C2 C3 121.8(6) . . ? C4 C3 C2 119.7(7) . . ? C3 C4 C5 119.8(6) . . ? C14 C5 C4 117.3(6) . . ? C14 C5 C6 118.3(6) . . ? C4 C5 C6 124.4(6) . . ? C7 C6 C5 121.8(6) . . ? C6 C7 C8 120.3(6) . . ? C9 C8 C7 124.8(6) . . ? C9 C8 C13 116.5(6) . . ? C7 C8 C13 118.7(6) . . ? C10 C9 C8 119.0(6) . . ? C9 C10 C11 121.3(6) . . ? N12 C11 C10 121.7(6) . . ? C11 N12 C13 118.9(5) . . ? C11 N12 Cu1 129.6(4) . . ? C13 N12 Cu1 111.5(4) . . ? N12 C13 C14 117.6(5) . . ? N12 C13 C8 122.7(5) . . ? C14 C13 C8 119.8(5) . . ? N1 C14 C5 122.8(6) . . ? N1 C14 C13 116.0(5) . . ? C5 C14 C13 121.2(5) . . ? C16 O15 Cu1 120.6(4) . . ? O15 C16 O19 122.1(5) . . ? O15 C16 C17 121.9(5) . . ? O19 C16 C17 116.0(5) . . ? O18 C17 C16 110.9(5) . . ? C17 O18 Cu1 107.5(3) . . ? C16 O19 Cu1 123.9(4) . 3_467 ? O23 N20 O21 121.1(7) . . ? O23 N20 O22 122.0(7) . . ? O21 N20 O22 117.0(7) . . ? 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 O19 Cu1 N1 C2 17.3(5) 4_667 . . . ? O15 Cu1 N1 C2 -121.9(17) . . . . ? N12 Cu1 N1 C2 -179.9(5) . . . . ? O18 Cu1 N1 C2 -89.6(5) . . . . ? O19 Cu1 N1 C14 -167.9(4) 4_667 . . . ? O15 Cu1 N1 C14 52.9(19) . . . . ? N12 Cu1 N1 C14 -5.1(4) . . . . ? O18 Cu1 N1 C14 85.2(4) . . . . ? C14 N1 C2 C3 -1.5(9) . . . . ? Cu1 N1 C2 C3 173.1(5) . . . . ? N1 C2 C3 C4 0.8(11) . . . . ? C2 C3 C4 C5 1.9(11) . . . . ? C3 C4 C5 C14 -3.7(10) . . . . ? C3 C4 C5 C6 175.9(7) . . . . ? C14 C5 C6 C7 -1.1(9) . . . . ? C4 C5 C6 C7 179.3(7) . . . . ? C5 C6 C7 C8 0.6(10) . . . . ? C6 C7 C8 C9 179.6(6) . . . . ? C6 C7 C8 C13 -0.7(9) . . . . ? C7 C8 C9 C10 -179.7(7) . . . . ? C13 C8 C9 C10 0.6(10) . . . . ? C8 C9 C10 C11 -1.4(13) . . . . ? C9 C10 C11 N12 1.2(13) . . . . ? C10 C11 N12 C13 -0.2(10) . . . . ? C10 C11 N12 Cu1 -179.8(6) . . . . ? O19 Cu1 N12 C11 -101.0(8) 4_667 . . . ? O15 Cu1 N12 C11 8.0(6) . . . . ? N1 Cu1 N12 C11 -176.8(6) . . . . ? O18 Cu1 N12 C11 84.7(6) . . . . ? O19 Cu1 N12 C13 79.3(7) 4_667 . . . ? O15 Cu1 N12 C13 -171.6(4) . . . . ? N1 Cu1 N12 C13 3.6(4) . . . . ? O18 Cu1 N12 C13 -94.9(4) . . . . ? C11 N12 C13 C14 178.8(5) . . . . ? Cu1 N12 C13 C14 -1.5(6) . . . . ? C11 N12 C13 C8 -0.6(9) . . . . ? Cu1 N12 C13 C8 179.0(5) . . . . ? C9 C8 C13 N12 0.4(9) . . . . ? C7 C8 C13 N12 -179.3(5) . . . . ? C9 C8 C13 C14 -179.0(5) . . . . ? C7 C8 C13 C14 1.2(9) . . . . ? C2 N1 C14 C5 -0.5(8) . . . . ? Cu1 N1 C14 C5 -175.9(5) . . . . ? C2 N1 C14 C13 -178.8(5) . . . . ? Cu1 N1 C14 C13 5.8(6) . . . . ? C4 C5 C14 N1 3.1(9) . . . . ? C6 C5 C14 N1 -176.6(5) . . . . ? C4 C5 C14 C13 -178.7(6) . . . . ? C6 C5 C14 C13 1.6(8) . . . . ? N12 C13 C14 N1 -2.9(7) . . . . ? C8 C13 C14 N1 176.6(5) . . . . ? N12 C13 C14 C5 178.8(5) . . . . ? C8 C13 C14 C5 -1.7(8) . . . . ? O19 Cu1 O15 C16 -93.5(4) 4_667 . . . ? N1 Cu1 O15 C16 45.8(19) . . . . ? N12 Cu1 O15 C16 103.3(4) . . . . ? O18 Cu1 O15 C16 13.0(4) . . . . ? Cu1 O15 C16 O19 170.0(4) . . . . ? Cu1 O15 C16 C17 -10.6(6) . . . . ? O15 C16 C17 O18 -2.9(7) . . . . ? O19 C16 C17 O18 176.5(4) . . . . ? C16 C17 O18 Cu1 11.7(5) . . . . ? O19 Cu1 O18 C17 73.9(3) 4_667 . . . ? O15 Cu1 O18 C17 -13.1(3) . . . . ? N1 Cu1 O18 C17 170.0(3) . . . . ? N12 Cu1 O18 C17 -107.9(3) . . . . ? O15 C16 O19 Cu1 -5.2(7) . . . 3_467 ? C17 C16 O19 Cu1 175.4(3) . . . 3_467 ? 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 _geom_hbond_publ_flag # # Hydrogen bonding scheme # # D H A D-H H...A D...A D-H...A symm publ O18 H18 O22 0.997 2.098 2.903 136.39 8_455 ? O18 H18 O15 0.997 2.277 2.881 117.82 4_667 ? O18 H18 O21 0.997 2.345 3.205 143.84 8_455 ? O18 H18 N20 0.997 2.587 3.464 146.65 8_455 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.626 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.076 ######################################################## # End of Crystallographic Information File (CIF) # ########################################################