#======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C6 H6 Co3 N24' _chemical_formula_weight 591.14 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_Int_Tables_number 194 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 7 y,x,-z 8 x-y,-y,-z 9 -x,-x+y,-z 10 -y,-x,-z+1/2 11 -x+y,y,-z+1/2 12 x,x-y,-z+1/2 13 -x,-y,-z 14 y,-x+y,-z 15 x-y,x,-z 16 x,y,-z+1/2 17 -y,x-y,-z+1/2 18 -x+y,-x,-z+1/2 19 -y,-x,z 20 -x+y,y,z 21 x,x-y,z 22 y,x,z+1/2 23 x-y,-y,z+1/2 24 -x,-x+y,z+1/2 _cell_length_a 12.3917(2) _cell_length_b 12.3917(2) _cell_length_c 12.5816(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1673.12(5) #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1b C 0.36047 0.23639 0.58461 Uiso 0.03 24 0.5 d . . . H1b H 0.2953 0.25581 0.62556 Uiso 0.04 24 0.5 d . . . N2b N 0.45673 0.31939 0.52489 Uiso 0.03 24 1 d . . . N1b N 0.36047 0.23639 0.58461 Uiso 0.03 24 0.5 d . . . Co1 Co 0.666667 0.333333 0.39805 Uiso 0.02 4 0.75 d . . . Co2 Co 0.5 0.5 0.5 Uiso 0.02 6 1 d . . . C1a C 0.49385 0.50615 0.25 Uiso 0.03 6 1 d . . . H1a H 0.44346 0.55654 0.25 Uiso 0.04 6 1 d . . . N1a N 0.52925 0.47075 0.34198 Uiso 0.03 12 1 d . . . N2a N 0.58909 0.41091 0.30687 Uiso 0.03 12 1 d . . . N3b N 0.51488 0.25744 0.4894 Uiso 0.03 12 1 d . . . #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1b C1b . 21_555 1.39171(4) ? C1b N2b . . 1.34848(5) ? C1b N1b . . 0 ? C1b N1b . 21_555 1.39171(4) ? N2b N1b . . 1.34848(5) ? N2b Co2 . . 2.04804(8) ? N2b N3b . . 1.36422(2) ? N1b N1b . 21_555 1.39171(4) ? Co1 N2a . . 2.02198(3) ? Co1 N2a . 2_655 2.02197(7) ? Co1 N2a . 3_665 2.02197(7) ? Co1 N3b . . 1.99356(6) ? Co1 N3b . 2_655 1.99355(3) ? Co1 N3b . 3_665 1.99356(6) ? Co2 N1a . . 2.08491(6) ? Co2 N1a . 7_556 2.08491(6) ? C1a N1a . . 1.38439(3) ? C1a N1a . 10_665 1.38439(3) ? N1a N2a . . 1.35819(2) ? N2a N2a . 10_665 1.43103(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1b C1b N2b 21_555 . . 108.6892(12) ? C1b C1b N1b 21_555 . . 0 ? C1b C1b N1b 21_555 . 21_555 0.0(5) ? N2b C1b N1b . . . 0 ? N2b C1b N1b . . 21_555 108.6892(12) ? N1b C1b N1b . . 21_555 0 ? C1b N2b N1b . . . 0.0(5) ? C1b N2b Co2 . . . 124.5488(9) ? C1b N2b N3b . . . 105.5369(13) ? N1b N2b Co2 . . . 124.5488(9) ? N1b N2b N3b . . . 105.5369(13) ? Co2 N2b N3b . . . 129.9064(9) ? C1b N1b C1b . . 21_555 0 ? C1b N1b N2b . . . 0 ? C1b N1b N1b . . 21_555 0 ? C1b N1b N2b 21_555 . . 108.6892(12) ? C1b N1b N1b 21_555 . 21_555 0.0(5) ? N2b N1b N1b . . 21_555 108.6892(12) ? N2a Co1 N2a . . 2_655 90.9827(11) ? N2a Co1 N2a . . 3_665 90.9827(11) ? N2a Co1 N3b . . . 89.4655(11) ? N2a Co1 N3b . . 2_655 179.36 ? N2a Co1 N3b . . 3_665 89.4655(11) ? N2a Co1 N2a 2_655 . 3_665 90.9829(14) ? N2a Co1 N3b 2_655 . . 89.4657(14) ? N2a Co1 N3b 2_655 . 2_655 89.4660(11) ? N2a Co1 N3b 2_655 . 3_665 179.36 ? N2a Co1 N3b 3_665 . . 179.36 ? N2a Co1 N3b 3_665 . 2_655 89.4659(11) ? N2a Co1 N3b 3_665 . 3_665 89.4657(14) ? N3b Co1 N3b . . 2_655 90.0823(11) ? N3b Co1 N3b . . 3_665 90.0821(14) ? N3b Co1 N3b 2_655 . 3_665 90.0823(11) ? N2b Co2 N2b . . 7_556 94.7349(12) ? N2b Co2 N2b . . 13_666 180.0(5) ? N2b Co2 N2b . . 19_665 85.2651(12) ? N2b Co2 N1a . . . 85.9351(5) ? N2b Co2 N1a . . 7_556 94.0649(5) ? N2b Co2 N2b 7_556 . 13_666 85.2651(12) ? N2b Co2 N2b 7_556 . 19_665 180.0(5) ? N2b Co2 N1a 7_556 . . 94.0649(5) ? N2b Co2 N1a 7_556 . 7_556 85.9351(5) ? N2b Co2 N2b 13_666 . 19_665 94.7349(12) ? N2b Co2 N1a 13_666 . . 94.0649(5) ? N2b Co2 N1a 13_666 . 7_556 85.9351(5) ? N2b Co2 N1a 19_665 . . 85.9351(5) ? N2b Co2 N1a 19_665 . 7_556 94.0649(5) ? N1a Co2 N1a . . 7_556 180.0(5) ? N1a C1a N1a . . 10_665 113.4264(9) ? Co2 N1a C1a . . . 129.1887(8) ? Co2 N1a N2a . . . 126.5 ? C1a N1a N2a . . . 104.3066(8) ? Co1 N2a N1a . . . 126.4535(8) ? Co1 N2a N2a . . 10_665 124.5663(5) ? N1a N2a N2a . . 10_665 108.9802(3) ? N2b N3b N2b . . 21_555 111.5459(12) ? N2b N3b Co1 . . . 124.2264(11) ? N2b N3b Co1 21_555 . . 124.2260(8) ? are not determined. ; # end Validation Reply Form