Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Kido, Takafumi' 'Kojima, Masaaki' 'Matsumoto, Naohide' 'Nagasato, Shigeyuki' 'Ohsato, Susumu' 'Sunatsuki, Yukinari' _publ_contact_author_name 'Naohide Matsumoto' _publ_contact_author_address ; Department of Chemistry, Faculty of Science, Kumamoto University, Kurokami 2-39-1, Kumamoto 860-8555, Japan ; _publ_contact_author_email ' naohide@aster.sci.kumamoto-u.ac.jp ' _publ_contact_author_fax ' +81-96-342-3390' _publ_contact_author_phone ' +81-96-342-3390' _publ_requested_journal ' Chemical Communication' _publ_requested_category 'Supramolecular Chemistry, Crystal Engineering ' _publ_requested_coeditor_name ? _publ_section_title ; Hydrogen-bonded Extended Structure of the 1:3 Adduct of C3 Symmetric Cobalt(III) Complex with a Tripod-ligand Involving Three Imidazolate Groups and Hydroquinone or Resorcinol ; data__[CoL]hydroquinone___ _database_code_CSD 171334 _audit_creation_date '19101-08-21' _audit_creation_method 'by teXsan for Windows v1.0' _audit_update_record ? #========================================================================== _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1997-1998). teXsan for Windows version 1.03. Single Crystal Structure Analysis Software. Version 1.04.MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968).Acta Cryst. A24, 351-359.Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A. (1993). J. Appl. Cryst., 26, 343. ; #========================================================================== loop_ _publ_manuscript_incl_extra_item '_geom_extra_table_head_3' '_geom_bond_atom_site_label_D' '_geom_bond_atom_site_label_H' '_geom_contact_atom_site_label_A' '_geom_bond_distance_DH' '_geom_contact_distance_HA' '_geom_contact_distance_DA' '_geom_angle_DHA' '_geom_contact_site_symmetry_A' # #---------------------------------------------------------------- #========================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution 'SIR92 (Altomare, et. al. 1993)' _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 17.920(4) _cell_length_b 17.9198 _cell_length_c 20.55(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 5714(2) _cell_formula_units_Z 6 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.1 _cell_measurement_theta_max 19.9 #------------------------------------------------------------------------------ _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R3c' _symmetry_Int_Tables_number 161 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' ' -y, +x-y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -x+y, -x, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -y, -x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' ' +x, +x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' ' -x+y, +y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' ' +x, +y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -y, +x-y, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -x+y, -x, +z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' ' -y, -x,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' ' +x, +x-y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' ' -x+y, +y,1/2+z' '1/3+x,2/3+y,2/3+z' ' +x, +y, +z' '2/3+x,1/3+y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -y, +x-y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -x+y, -x, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-y,2/3-x,1/6+z' ' -y, -x, +z' '2/3-y,1/3-x,5/6+z' '1/3+x,2/3+x-y,1/6+z' ' +x, +x-y, +z' '2/3+x,1/3+x-y,5/6+z' '1/3-x+y,2/3+y,1/6+z' ' -x+y, +y, +z' '2/3-x+y,1/3+y,5/6+z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ? _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.410 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 808.78 _chemical_formula_analytical ? _chemical_formula_sum 'C39 H45 Co N10 O6 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 2544.00 _exptl_absorpt_coefficient_mu 0.512 _exptl_absorpt_correction_type '¥y scans (North,Phillips & Matthews, 1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.868 _exptl_special_details ? #========================================================================== # EXPERIMENTAL DATA _diffrn_special_details ? _diffrn_ambient_temperature 293.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K¥a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'AFC7R' _diffrn_measurement_method ¥w-2¥q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.36 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 1 2 1 4 0 3 0 0 _diffrn_reflns_number 2438 _reflns_number_total 1249 _reflns_number_gt 1056 _reflns_threshold_expression I>2.00¥s(I) _diffrn_reflns_av_R_equivalents 0.03269 _diffrn_reflns_av_sigmaI/netI 0.030 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.04419 _diffrn_orient_matrix_UB_12 0.01653 _diffrn_orient_matrix_UB_13 -0.03509 _diffrn_orient_matrix_UB_21 -0.02471 _diffrn_orient_matrix_UB_22 0.03187 _diffrn_orient_matrix_UB_23 -0.02309 _diffrn_orient_matrix_UB_31 0.03986 _diffrn_orient_matrix_UB_32 0.05351 _diffrn_orient_matrix_UB_33 0.02459 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 234 0.002 0.002 ; International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2) ; H 0 270 0.000 0.000 ; International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2) ; N 0 60 0.004 0.003 ; International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2) ; O 0 36 0.008 0.006 ; International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2) ; Co 0 6 0.299 0.973 ; International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #========================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Co(1) 0.6667 0.3333 0.0152 0.02444(6) 0.333 S Uani d ? O(1) 0.9001(1) 0.6198(1) 0.1964(1) 0.0659(7) 1.000 . Uani d ? O(2) 0.6158(1) 0.6561(1) 0.1545(1) 0.0542(7) 1.000 . Uani d ? N(1) 0.6667 0.3333 0.1866(2) 0.0429(6) 0.333 S Uani d ? N(2) 0.7689(1) 0.4110(1) 0.0661(1) 0.0283(6) 1.000 . Uani d ? N(3) 0.6981(1) 0.4365(1) -0.0345(1) 0.0271(6) 1.000 . Uani d ? N(4) 0.7261(1) 0.5515(1) -0.0939(1) 0.0394(6) 1.000 . Uani d ? C(1) 0.7593(2) 0.3870(2) 0.1853(1) 0.0414(8) 1.000 . Uani d ? C(2) 0.8033(2) 0.3874(2) 0.1221(1) 0.0361(7) 1.000 . Uani d ? C(3) 0.8089(2) 0.4890(2) 0.0445(1) 0.0328(7) 1.000 . Uani d ? C(4) 0.7715(1) 0.5075(1) -0.0094(1) 0.0333(7) 1.000 . Uani d ? C(5) 0.7875(2) 0.5771(2) -0.0468(1) 0.0421(7) 1.000 . Uani d ? C(6) 0.6739(2) 0.4660(2) -0.0849(1) 0.0309(7) 1.000 . Uani d ? C(7) 0.6011(2) 0.4141(2) -0.1302(1) 0.0419(8) 1.000 . Uani d ? C(8) 0.8298(2) 0.6298(2) 0.1894(1) 0.0463(8) 1.000 . Uani d ? C(9) 0.7705(2) 0.6124(2) 0.2398(1) 0.0506(9) 1.000 . Uani d ? C(10) 0.6985(2) 0.6211(2) 0.2284(1) 0.0472(9) 1.000 . Uani d ? C(11) 0.6854(2) 0.6463(1) 0.1679(1) 0.0382(7) 1.000 . Uani d ? C(12) 0.7448(2) 0.6638(2) 0.1188(1) 0.0438(8) 1.000 . Uani d ? C(13) 0.8167(2) 0.6562(2) 0.1299(1) 0.0446(8) 1.000 . Uani d ? H(1) 0.783(2) 0.364(1) 0.218(1) 0.042(7) 1.000 . Uiso d ? H(2) 0.768(1) 0.447(2) 0.196(1) 0.033(6) 1.000 . Uiso d ? H(3) 0.863(1) 0.425(2) 0.126(1) 0.031(6) 1.000 . Uiso d ? H(4) 0.801(1) 0.334(1) 0.116(1) 0.020(6) 1.000 . Uiso d ? H(5) 0.861(2) 0.535(2) 0.065(1) 0.043(7) 1.000 . Uiso d ? H(6) 0.833(1) 0.632(2) -0.046(1) 0.041(7) 1.000 . Uiso d ? H(7) 0.592(2) 0.450(2) -0.159(1) 0.050(8) 1.000 . Uiso d ? H(8) 0.547(2) 0.378(2) -0.110(1) 0.058(9) 1.000 . Uiso d ? H(9) 0.612(2) 0.369(2) -0.159(1) 0.08(1) 1.000 . Uiso d ? H(10) 0.908(2) 0.614(2) 0.245(1) 0.08(1) 1.000 . Uiso d ? H(11) 0.780(2) 0.596(2) 0.282(1) 0.061(8) 1.000 . Uiso d ? H(12) 0.668(2) 0.614(1) 0.266(1) 0.033(6) 1.000 . Uiso d ? H(13) 0.568(3) 0.636(2) 0.189(2) 0.10(1) 1.000 . Uiso d ? H(14) 0.732(2) 0.681(2) 0.076(1) 0.054(8) 1.000 . Uiso d ? H(15) 0.861(2) 0.671(2) 0.096(1) 0.053(7) 1.000 . Uiso 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co(1) 0.0249(2) 0.0249 0.0235(2) 0.0124 0.0000 0.0000 O(1) 0.051(1) 0.093(2) 0.063(1) 0.043(1) 0.003(1) -0.003(1) O(2) 0.046(1) 0.068(1) 0.057(1) 0.035(1) 0.012(1) 0.008(1) N(1) 0.044(1) 0.0441 0.040(2) 0.0220 0.0000 0.0000 N(2) 0.030(1) 0.029(1) 0.028(1) 0.017(1) -0.000(1) -0.001(1) N(3) 0.029(1) 0.024(1) 0.028(1) 0.012(1) 0.0003(9) 0.0021(9) N(4) 0.046(1) 0.031(1) 0.040(1) 0.019(1) -0.001(1) 0.009(1) C(1) 0.045(2) 0.048(2) 0.030(1) 0.023(1) -0.009(1) -0.001(1) C(2) 0.032(1) 0.039(2) 0.037(1) 0.017(1) -0.010(1) -0.004(1) C(3) 0.029(1) 0.032(1) 0.032(1) 0.011(1) -0.002(1) -0.005(1) C(4) 0.032(1) 0.030(1) 0.035(1) 0.013(1) -0.001(1) 0.001(1) C(5) 0.041(2) 0.026(1) 0.049(1) 0.009(1) 0.003(1) 0.002(1) C(6) 0.035(1) 0.035(1) 0.028(1) 0.021(1) 0.004(1) 0.002(1) C(7) 0.046(2) 0.043(2) 0.036(1) 0.022(2) -0.008(1) 0.006(1) C(8) 0.039(2) 0.047(2) 0.052(2) 0.021(1) -0.001(1) -0.007(1) C(9) 0.046(2) 0.061(2) 0.040(2) 0.024(2) 0.004(1) 0.001(1) C(10) 0.044(2) 0.046(2) 0.047(2) 0.019(1) 0.016(1) 0.000(1) C(11) 0.033(1) 0.032(1) 0.045(2) 0.014(1) 0.007(1) -0.003(1) C(12) 0.047(2) 0.045(2) 0.041(2) 0.025(1) 0.006(1) -0.004(2) C(13) 0.040(2) 0.043(2) 0.046(2) 0.017(1) 0.008(1) -0.006(1) #========================================================================== # REFINEMENT DATA _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[¥s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_extinction_coef 0.000000094(6) _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1056 _refine_ls_number_parameters 229 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0239 _refine_ls_R_factor_gt 0.0240 _refine_ls_wR_factor_all 0.0210 _refine_ls_wR_factor_ref 0.0210 _refine_ls_goodness_of_fit_all 1.908 _refine_ls_goodness_of_fit_ref 1.910 _refine_ls_shift/su_max 0.0500 _refine_ls_shift/su_mean 0.0042 _refine_diff_density_min -0.19 _refine_diff_density_max 0.18 #========================================================================== # MOLECULAR GEOMETRY _geom_special_details ? 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 Co(1) N(2) 1.959(3) . . ? Co(1) N(2) 1.959(3) . . ? Co(1) N(2) 1.958(3) . . ? Co(1) N(3) 1.932(3) . . ? Co(1) N(3) 1.932(3) . . ? Co(1) N(3) 1.932(3) . . ? O(1) C(8) 1.367(4) . . ? O(1) H(10) 1.02(4) . . no O(2) C(11) 1.373(4) . . ? O(2) H(13) 1.03(5) . . no N(1) C(1) 1.444(4) . . ? N(1) C(1) 1.444(4) . . ? N(1) C(1) 1.444(4) . . ? N(2) C(2) 1.463(4) . . ? N(2) C(3) 1.290(4) . . ? N(3) C(4) 1.393(4) . . ? N(3) C(6) 1.332(4) . . ? N(4) C(5) 1.362(4) . . ? N(4) C(6) 1.350(4) . . ? C(1) C(2) 1.518(5) . . ? C(1) H(1) 1.00(3) . . no C(1) H(2) 1.04(3) . . no C(2) H(3) 0.94(3) . . no C(2) H(4) 0.95(3) . . no C(3) C(4) 1.417(4) . . ? C(3) H(5) 0.97(3) . . no C(4) C(5) 1.367(4) . . ? C(5) H(6) 0.92(3) . . no C(6) C(7) 1.489(5) . . ? C(7) H(7) 0.95(4) . . no C(7) H(8) 0.95(4) . . no C(7) H(9) 1.10(4) . . no C(8) C(9) 1.402(5) . . ? C(8) C(13) 1.372(5) . . ? C(9) C(10) 1.395(5) . . ? C(9) H(11) 0.96(4) . . no C(10) C(11) 1.381(5) . . ? C(10) H(12) 0.91(4) . . no C(11) C(12) 1.384(5) . . ? C(12) C(13) 1.380(5) . . ? C(12) H(14) 0.99(3) . . no C(13) H(15) 1.00(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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(2) Co(1) N(2) 94.1(1) . . . ? N(2) Co(1) N(2) 94.1(1) . . . ? N(2) Co(1) N(3) 83.1(1) . . . ? N(2) Co(1) N(3) 176.6(1) . . . ? N(2) Co(1) N(3) 88.2(1) . . . ? N(2) Co(1) N(2) 94.1(1) 2_655 2_655 2_655 ? N(2) Co(1) N(3) 88.2(1) 2_655 2_655 2_655 ? N(2) Co(1) N(3) 83.1(1) 2_655 2_655 2_655 ? N(2) Co(1) N(3) 176.6(1) 2_655 2_655 2_655 ? N(2) Co(1) N(3) 176.6(1) 3_665 3_665 3_665 ? N(2) Co(1) N(3) 88.2(1) 3_665 3_665 3_665 ? N(2) Co(1) N(3) 83.1(1) 3_665 3_665 3_665 ? N(3) Co(1) N(3) 94.7(1) . . . ? N(3) Co(1) N(3) 94.7(1) . . . ? N(3) Co(1) N(3) 94.7(1) 2_655 2_655 2_655 ? C(8) O(1) H(10) 107(3) . . . no C(11) O(2) H(13) 118(3) . . . no C(1) N(1) C(1) 119.97(1) . . . ? C(1) N(1) C(1) 119.97(1) . . . ? C(1) N(1) C(1) 119.97(1) 2_655 2_655 2_655 ? Co(1) N(2) C(2) 126.4(2) . . . ? Co(1) N(2) C(3) 113.7(2) . . . ? C(2) N(2) C(3) 119.8(3) . . . ? Co(1) N(3) C(4) 111.7(2) . . . ? Co(1) N(3) C(6) 142.6(3) . . . ? C(4) N(3) C(6) 105.8(3) . . . ? C(5) N(4) C(6) 105.7(3) . . . ? N(1) C(1) C(2) 116.1(3) . . . ? N(1) C(1) H(1) 108(2) . . . no N(1) C(1) H(2) 102(2) . . . no C(2) C(1) H(1) 105(2) . . . no C(2) C(1) H(2) 112(2) . . . no H(1) C(1) H(2) 115(3) . . . no N(2) C(2) C(1) 112.5(3) . . . ? N(2) C(2) H(3) 110(2) . . . no N(2) C(2) H(4) 112(2) . . . no C(1) C(2) H(3) 109(2) . . . no C(1) C(2) H(4) 111(2) . . . no H(3) C(2) H(4) 102(3) . . . no N(2) C(3) C(4) 116.8(3) . . . ? N(2) C(3) H(5) 123(2) . . . no C(4) C(3) H(5) 120(2) . . . no N(3) C(4) C(3) 114.6(3) . . . ? N(3) C(4) C(5) 107.3(3) . . . ? C(3) C(4) C(5) 138.1(3) . . . ? N(4) C(5) C(4) 109.0(3) . . . ? N(4) C(5) H(6) 120(2) . . . no C(4) C(5) H(6) 130(2) . . . no N(3) C(6) N(4) 112.2(3) . . . ? N(3) C(6) C(7) 126.6(3) . . . ? N(4) C(6) C(7) 121.2(3) . . . ? C(6) C(7) H(7) 111(2) . . . no C(6) C(7) H(8) 116(2) . . . no C(6) C(7) H(9) 112(2) . . . no H(7) C(7) H(8) 105(3) . . . no H(7) C(7) H(9) 109(3) . . . no H(8) C(7) H(9) 103(3) . . . no O(1) C(8) C(9) 122.5(4) . . . ? O(1) C(8) C(13) 117.8(3) . . . ? C(9) C(8) C(13) 119.6(4) . . . ? C(8) C(9) C(10) 119.4(4) . . . ? C(8) C(9) H(11) 120(2) . . . no C(10) C(9) H(11) 120(2) . . . no C(9) C(10) C(11) 120.3(4) . . . ? C(9) C(10) H(12) 111(2) . . . no C(11) C(10) H(12) 128(2) . . . no O(2) C(11) C(10) 122.4(3) . . . ? O(2) C(11) C(12) 118.0(3) . . . ? C(10) C(11) C(12) 119.6(4) . . . ? C(11) C(12) C(13) 120.5(4) . . . ? C(11) C(12) H(14) 117(2) . . . no C(13) C(12) H(14) 123(2) . . . no C(8) C(13) C(12) 120.6(4) . . . ? C(8) C(13) H(15) 118(2) . . . no C(12) C(13) H(15) 121(2) . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) O(2) 2.692(4) . 17_554 no O(2) N(4) 2.606(4) . 9_565 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_D _geom_bond_atom_site_label_H _geom_contact_atom_site_label_A _geom_bond_distance_DH _geom_contact_distance_HA _geom_contact_distance_DA _geom_angle_DHA _geom_contact_site_symmetry_A 'O(1)' 'H(10)' 'O(2)' '1.01(4)' '1.70(4)' '2.692(4)' '164(4)' '17_554' 'O(2)' 'H(13)' 'N(4)' '1.02(5)' '1.58(5)' '2.606(4)' '177(4)' '9_565' #========================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #========================================================================== # End of CIF #===END #------------------------------------------------------------------------------ data__[CoL]_3m-C6H4(OH)2 _database_code_CSD 171335 #========================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution 'SIR97 (Altomare, et. al. 1997)' _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 17.866(9) _cell_length_b 17.866(9) _cell_length_c 21.25(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 5876(5) _cell_formula_units_Z 6 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 12.1 #------------------------------------------------------------------------------ _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R3c ' _symmetry_Int_Tables_number 161 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' ' -y, +x-y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -x+y, -x, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -y, -x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' ' +x, +x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' ' -x+y, +y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' ' +x, +y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -y, +x-y, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -x+y, -x, +z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' ' -y, -x,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' ' +x, +x-y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' ' -x+y, +y,1/2+z' '1/3+x,2/3+y,2/3+z' ' +x, +y, +z' '2/3+x,1/3+y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -y, +x-y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -x+y, -x, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-y,2/3-x,1/6+z' ' -y, -x, +z' '2/3-y,1/3-x,5/6+z' '1/3+x,2/3+x-y,1/6+z' ' +x, +x-y, +z' '2/3+x,1/3+x-y,5/6+z' '1/3-x+y,2/3+y,1/6+z' ' -x+y, +y, +z' '2/3-x+y,1/3+y,5/6+z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ? _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.371 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 808.78 _chemical_formula_analytical ? _chemical_formula_sum 'C39 H45 Co N10 O6 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 2544.00 _exptl_absorpt_coefficient_mu 0.498 _exptl_absorpt_correction_type '¥y scans (North,Phillips & Matthews, 1968)' _exptl_absorpt_correction_T_max 0.991 _exptl_absorpt_correction_T_min 0.880 _exptl_special_details ? #========================================================================== # EXPERIMENTAL DATA _diffrn_special_details ? _diffrn_ambient_temperature 293.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K¥a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'AFC7R' _diffrn_measurement_method ¥w-2¥q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 7.43 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 2 2 -3 3 0 -1 4 -2 _diffrn_reflns_number 3234 _reflns_number_total 1655 _reflns_number_gt 820 _reflns_threshold_expression I>2.00¥s(I) _diffrn_reflns_av_R_equivalents 0.06678 _diffrn_reflns_av_sigmaI/netI 0.134 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.01399 _diffrn_orient_matrix_UB_12 0.05215 _diffrn_orient_matrix_UB_13 0.02586 _diffrn_orient_matrix_UB_21 0.03692 _diffrn_orient_matrix_UB_22 -0.01297 _diffrn_orient_matrix_UB_23 0.02819 _diffrn_orient_matrix_UB_31 0.05118 _diffrn_orient_matrix_UB_32 0.03596 _diffrn_orient_matrix_UB_33 -0.02741 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 234 0.002 0.002 ; International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2) ; H 0 270 0.000 0.000 ; International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2) ; N 0 60 0.004 0.003 ; International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2) ; O 0 36 0.008 0.006 ; International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2) ; Co 0 6 0.299 0.973 ; International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #========================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Co(0) 0.6667 0.3333 0.0154 0.0420(2) 0.333 S Uani d ? O(1) 0.5905(5) 0.6575(5) 0.0578(4) 0.101(2) 1.000 . Uani d ? O(2) 0.3521(4) 0.4044(4) 0.1414(3) 0.072(2) 1.000 . Uani d ? N(1) 0.6667 0.3333 0.1802(5) 0.063(2) 0.333 S Uani d ? N(2) 0.5845(5) 0.2326(4) 0.0642(3) 0.051(2) 1.000 . Uani d ? N(3) 0.5661(5) 0.3095(5) -0.0327(3) 0.047(2) 1.000 . Uani d ? N(4) 0.4546(4) 0.2835(5) -0.0948(3) 0.065(2) 1.000 . Uani d ? C(1) 0.6073(6) 0.2417(6) 0.1801(4) 0.061(2) 1.000 . Uani d ? C(2) 0.6028(6) 0.1956(5) 0.1180(4) 0.057(2) 1.000 . Uani d ? C(3) 0.5071(5) 0.1962(5) 0.0411(4) 0.052(2) 1.000 . Uani d ? C(4) 0.4928(4) 0.2373(5) -0.0107(3) 0.052(2) 1.000 . Uani d ? C(5) 0.4242(5) 0.2210(6) -0.0496(4) 0.066(3) 1.000 . Uani d ? C(6) 0.5396(5) 0.3343(6) -0.0824(4) 0.056(2) 1.000 . Uani d ? C(7) 0.5954(8) 0.4092(9) -0.1243(5) 0.067(3) 1.000 . Uani d ? C(8) 0.5259(6) 0.5752(6) 0.0475(4) 0.070(3) 1.000 . Uani d ? C(9) 0.4727(6) 0.5326(6) 0.0976(4) 0.060(2) 1.000 . Uani d ? C(10) 0.4048(5) 0.4474(5) 0.0926(4) 0.056(2) 1.000 . Uani d ? C(11) 0.3928(7) 0.4061(6) 0.0347(5) 0.071(3) 1.000 . Uani d ? C(12) 0.4476(7) 0.4498(8) -0.0152(5) 0.078(4) 1.000 . Uani d ? C(13) 0.5141(6) 0.5332(7) -0.0101(5) 0.072(3) 1.000 . Uani d ? H(1) 0.563(8) 0.244(8) 0.193(5) 0.10(3) 1.000 . Uiso d ? H(2) 0.613(5) 0.210(4) 0.218(3) 0.04(1) 1.000 . Uiso d ? H(3) 0.666(4) 0.198(4) 0.119(3) 0.03(1) 1.000 . Uiso d ? H(4) 0.564(5) 0.133(6) 0.122(4) 0.07(2) 1.000 . Uiso d ? H(5) 0.465(6) 0.149(6) 0.064(4) 0.07(2) 1.000 . Uiso d ? H(6) 0.353(6) 0.172(5) -0.039(4) 0.07(2) 1.000 . Uiso d ? H(7) 0.596(7) 0.404(6) -0.155(4) 0.05(2) 1.000 . Uiso d ? H(8) 0.555(8) 0.418(8) -0.146(6) 0.11(3) 1.000 . Uiso d ? H(9) 0.631(7) 0.460(7) -0.122(5) 0.09(3) 1.000 . Uiso d ? H(10) 0.62(1) 0.67(1) 0.01(1) 0.20(5) 1.000 . Uiso d ? H(11) 0.478(4) 0.556(5) 0.133(3) 0.04(2) 1.000 . Uiso d ? H(12) 0.366(6) 0.445(6) 0.188(5) 0.08(2) 1.000 . Uiso d ? H(13) 0.360(5) 0.364(5) 0.029(4) 0.04(2) 1.000 . Uiso d ? H(14) 0.428(4) 0.416(4) -0.061(4) 0.05(2) 1.000 . Uiso d ? H(15) 0.558(5) 0.566(4) -0.046(3) 0.05(1) 1.000 . Uiso 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co(0) 0.0404(4) 0.0404 0.0453(7) 0.0202 0.0000 0.0000 O(1) 0.080(5) 0.093(5) 0.089(5) 0.011(4) 0.006(4) 0.005(4) O(2) 0.081(4) 0.056(3) 0.077(4) 0.032(3) 0.011(3) -0.001(3) N(1) 0.060(4) 0.0600 0.070(7) 0.0300 0.0000 0.0000 N(2) 0.049(4) 0.037(3) 0.061(4) 0.017(3) 0.010(3) -0.002(3) N(3) 0.054(4) 0.050(4) 0.040(3) 0.029(3) -0.002(3) -0.006(3) N(4) 0.055(4) 0.072(5) 0.074(5) 0.036(4) -0.017(4) -0.026(4) C(1) 0.077(7) 0.060(5) 0.044(4) 0.034(4) 0.014(4) 0.014(3) C(2) 0.065(6) 0.050(4) 0.055(4) 0.028(5) -0.002(4) 0.010(3) C(3) 0.043(4) 0.045(4) 0.054(4) 0.012(3) 0.015(3) 0.001(3) C(4) 0.037(3) 0.053(5) 0.051(4) 0.012(3) 0.002(3) -0.010(3) C(5) 0.052(4) 0.073(6) 0.068(5) 0.029(5) -0.005(4) -0.013(5) C(6) 0.054(5) 0.070(5) 0.050(4) 0.036(4) -0.008(4) -0.015(4) C(7) 0.076(7) 0.081(8) 0.046(4) 0.042(5) -0.007(6) 0.012(6) C(8) 0.068(6) 0.085(7) 0.059(5) 0.040(5) 0.006(5) 0.017(5) C(9) 0.072(6) 0.063(5) 0.050(4) 0.038(4) -0.009(5) -0.012(5) C(10) 0.070(5) 0.068(5) 0.050(4) 0.049(5) -0.001(4) 0.004(4) C(11) 0.074(7) 0.055(6) 0.090(7) 0.038(5) -0.016(6) -0.018(5) C(12) 0.104(8) 0.110(8) 0.055(5) 0.079(7) 0.010(6) 0.010(6) C(13) 0.071(6) 0.091(7) 0.071(6) 0.052(5) 0.003(5) 0.004(5) #========================================================================== # REFINEMENT DATA _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[¥s^2^(Fo) + 0.00062|Fo|^2^]' _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 820 _refine_ls_number_parameters 229 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0452 _refine_ls_R_factor_gt 0.0450 _refine_ls_wR_factor_all 0.0550 _refine_ls_wR_factor_ref 0.0550 _refine_ls_goodness_of_fit_all 1.377 _refine_ls_goodness_of_fit_ref 1.380 _refine_ls_shift/su_max 1.2800 _refine_ls_shift/su_mean 0.0195 _refine_diff_density_min -0.24 _refine_diff_density_max 0.46 #========================================================================== # MOLECULAR GEOMETRY _geom_special_details ? 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 Co(0) N(2) 1.957(8) . . ? Co(0) N(2) 1.957(8) . . ? Co(0) N(2) 1.957(8) . . ? Co(0) N(3) 1.920(8) . . ? Co(0) N(3) 1.920(8) . . ? Co(0) N(3) 1.920(8) . . ? O(1) C(8) 1.36(1) . . ? O(1) H(10) 1.0(3) . . no O(2) C(10) 1.35(1) . . ? O(2) H(12) 1.2(1) . . no N(1) C(1) 1.44(1) . . ? N(1) C(1) 1.44(1) . . ? N(1) C(1) 1.44(1) . . ? N(2) C(2) 1.44(1) . . ? N(2) C(3) 1.30(1) . . ? N(3) C(4) 1.38(1) . . ? N(3) C(6) 1.32(1) . . ? N(4) C(5) 1.36(1) . . ? N(4) C(6) 1.35(1) . . ? C(1) C(2) 1.54(1) . . ? C(1) H(1) 0.9(1) . . no C(1) H(2) 1.02(8) . . no C(2) H(3) 1.10(8) . . no C(2) H(4) 1.0(1) . . no C(3) C(4) 1.41(1) . . ? C(3) H(5) 0.9(1) . . no C(4) C(5) 1.38(1) . . ? C(5) H(6) 1.2(1) . . no C(6) C(7) 1.50(2) . . ? C(7) H(7) 0.7(1) . . no C(7) H(8) 0.9(1) . . no C(7) H(9) 0.8(1) . . no C(8) C(9) 1.38(1) . . ? C(8) C(13) 1.40(2) . . ? C(9) C(10) 1.40(1) . . ? C(9) H(11) 0.83(9) . . no C(10) C(11) 1.40(1) . . ? C(11) C(12) 1.39(2) . . ? C(11) H(13) 0.69(8) . . no C(12) C(13) 1.37(2) . . ? C(12) H(14) 1.11(9) . . no C(13) H(15) 1.04(8) . . 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(2) Co N(2) 94.5(3) . . . ? N(2) Co N(2) 94.5(3) . . . ? N(2) Co N(3) 83.7(4) . . . ? N(2) Co N(3) 87.6(4) . . . ? N(2) Co N(3) 177.3(5) . . . ? N(2) Co N(2) 94.5(3) 2_655 2_655 2_655 ? N(2) Co N(3) 177.3(5) 2_655 2_655 2_655 ? N(2) Co N(3) 83.7(4) 2_655 2_655 2_655 ? N(2) Co N(3) 87.6(4) 2_655 2_655 2_655 ? N(2) Co N(3) 87.6(4) 3_665 3_665 3_665 ? N(2) Co N(3) 177.3(5) 3_665 3_665 3_665 ? N(2) Co N(3) 83.7(4) 3_665 3_665 3_665 ? N(3) Co N(3) 94.3(3) . . . ? N(3) Co N(3) 94.3(3) . . . ? N(3) Co N(3) 94.3(3) 2_655 2_655 2_655 ? C(8) O(1) H(10) 95(11) . . . no C(10) O(2) H(12) 115(5) . . . no C(1) N(1) C(1) 120.000(4) . . . ? C(1) N(1) C(1) 119.999(4) . . . ? C(1) N(1) C(1) 119.999(4) 2_655 2_655 2_655 ? Co N(2) C(2) 127.3(7) . . . ? Co N(2) C(3) 112.4(7) . . . ? C(2) N(2) C(3) 120.2(9) . . . ? Co N(3) C(4) 111.8(6) . . . ? Co N(3) C(6) 143.4(8) . . . ? C(4) N(3) C(6) 104.6(9) . . . ? C(5) N(4) C(6) 105.4(8) . . . ? N(1) C(1) C(2) 115.0(8) . . . ? N(1) C(1) H(1) 97(10) . . . no N(1) C(1) H(2) 114(4) . . . no C(2) C(1) H(1) 119(9) . . . no C(2) C(1) H(2) 111(4) . . . no H(1) C(1) H(2) 98(10) . . . no N(2) C(2) C(1) 113.5(8) . . . ? N(2) C(2) H(3) 117(4) . . . no N(2) C(2) H(4) 114(6) . . . no C(1) C(2) H(3) 100(4) . . . no C(1) C(2) H(4) 111(6) . . . no H(3) C(2) H(4) 99(7) . . . no N(2) C(3) C(4) 117.3(8) . . . ? N(2) C(3) H(5) 115(6) . . . no C(4) C(3) H(5) 127(6) . . . no N(3) C(4) C(3) 114.5(8) . . . ? N(3) C(4) C(5) 108.7(9) . . . ? C(3) C(4) C(5) 136.6(9) . . . ? N(4) C(5) C(4) 107.5(9) . . . ? N(4) C(5) H(6) 126(5) . . . no C(4) C(5) H(6) 125(5) . . . no N(3) C(6) N(4) 114(1) . . . ? N(3) C(6) C(7) 125.8(9) . . . ? N(4) C(6) C(7) 120.5(9) . . . ? C(6) C(7) H(7) 121(11) . . . no C(6) C(7) H(8) 103(9) . . . no C(6) C(7) H(9) 141(9) . . . no H(7) C(7) H(8) 65(10) . . . no H(7) C(7) H(9) 98(14) . . . no H(8) C(7) H(9) 94(11) . . . no O(1) C(8) C(9) 117(1) . . . ? O(1) C(8) C(13) 123(1) . . . ? C(9) C(8) C(13) 120(1) . . . ? C(8) C(9) C(10) 121.8(9) . . . ? C(8) C(9) H(11) 122(6) . . . no C(10) C(9) H(11) 116(6) . . . no O(2) C(10) C(9) 122.7(8) . . . ? O(2) C(10) C(11) 119.8(9) . . . ? C(9) C(10) C(11) 118(1) . . . ? C(10) C(11) C(12) 120(1) . . . ? C(10) C(11) H(13) 123(9) . . . no C(12) C(11) H(13) 117(9) . . . no C(11) C(12) C(13) 122(1) . . . ? C(11) C(12) H(14) 115(4) . . . no C(13) C(12) H(14) 122(4) . . . no C(8) C(13) C(12) 118(1) . . . ? C(8) C(13) H(15) 118(5) . . . no C(12) C(13) H(15) 123(5) . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) O(2) 2.67(1) . 12_554 no O(2) N(4) 2.60(1) . 8 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_D _geom_bond_atom_site_label_H _geom_contact_atom_site_label_A _geom_bond_distance_DH _geom_contact_distance_HA _geom_contact_distance_DA _geom_angle_DHA _geom_contact_site_symmetry_A 'O(1)' 'H(10)' 'O(2)' '1.0(3)' '1.8(2)' '2.67(1)' '137(17)' '12_554' 'O(2)' 'H(12)' 'N(4)' '1.2(1)' '1.4(1)' '2.60(1)' '171(9)' '8' #========================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #========================================================================== # End of CIF #========================================================================== #===END