#------------------------------------------------------------------------------ #$Date: 2026-06-06 00:15:45 +0100 (Sat, 06 Jun 2026) $ #$Revision: 306516 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721108.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7721108 loop_ _publ_author_name 'Yardan, Alper' _publ_section_title ; A Ligand in the Metal Salt Sea: Extreme Metal-to-Ligand Ratios and the Thermodynamic Driving Force of the Halogen Bond ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00722H _journal_year 2026 _chemical_formula_moiety 'C18 H20 Br2 Co N2 O4' _chemical_formula_sum 'C18 H20 Br2 Co N2 O4' _chemical_formula_weight 547.107 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_block_doi 10.5517/ccdc.csd.cc2r2602 _audit_creation_method expo2.3 _audit_update_record ; 2026-05-11 deposited with the CCDC. 2026-06-02 downloaded from the CCDC. ; _cell_angle_alpha 108.61(2) _cell_angle_beta 109.18(2) _cell_angle_gamma 101.57(2) _cell_formula_units_Z 2 _cell_length_a 19.458(4) _cell_length_b 14.756(3) _cell_length_c 11.538(3) _cell_measurement_temperature 298(2) _cell_measurement_theta_max 39.995 _cell_measurement_theta_min 2.503 _cell_volume 2787.4(14) _computing_structure_refinement EXPO2014 _computing_structure_solution EXPO2014 _diffrn_ambient_temperature 298(2) _diffrn_measurement_device_type 'PANalytical EMPYREAN' _diffrn_radiation_type 'Cu K\a' _exptl_crystal_colour red _exptl_crystal_density_diffrn 0.652 _exptl_crystal_density_method 'not measured' _exptl_crystal_description powder _pd_proc_ls_prof_R_factor 0.0668 _pd_proc_ls_prof_wR_factor 0.0921 _refine_ls_goodness_of_fit_all 2.161 _cod_data_source_file d6dt00722h2.cif _cod_data_source_block 'global_CCDC1' _cod_original_cell_volume 2787.2(5) _cod_database_code 7721108 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' loop_ _atom_site_type_symbol _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_adp_type Br Br1 0.4292 0.6720 0.9378 0.0380 1.0000 Uiso O O1 0.1919 0.7472 0.5126 0.0380 1.0000 Uiso N N1 0.1172 0.7661 0.6705 0.0380 1.0000 Uiso C C1 0.2445 0.7297 0.6080 0.0380 1.0000 Uiso C C2 0.3043 0.6988 0.5841 0.0380 1.0000 Uiso C C3 0.3581 0.6797 0.6804 0.0380 1.0000 Uiso C C4 0.3546 0.6945 0.8038 0.0380 1.0000 Uiso C C5 0.2959 0.7254 0.8292 0.0380 1.0000 Uiso C C6 0.2397 0.7406 0.7313 0.0380 1.0000 Uiso C C7 0.1785 0.7710 0.7629 0.0380 1.0000 Uiso C C8 0.0561 0.7960 0.6952 0.0380 1.0000 Uiso C C9 -0.0179 0.7096 0.5882 0.0380 1.0000 Uiso H H1 0.3080 0.6868 0.4891 0.0456 1.0000 Uiso H H2 0.4028 0.6538 0.6599 0.0456 1.0000 Uiso H H3 0.2936 0.7364 0.9253 0.0456 1.0000 Uiso H H4 0.1860 0.7986 0.8673 0.0456 1.0000 Uiso H H5 0.0557 0.8650 0.6767 0.0456 1.0000 Uiso H H6 0.0619 0.8156 0.8001 0.0456 1.0000 Uiso H H7 -0.0265 0.6486 0.6244 0.0456 1.0000 Uiso H H8 -0.0674 0.7383 0.5776 0.0456 1.0000 Uiso H H9 0.0264 0.4676 0.3034 0.0456 1.0000 Uiso C C10 0.0869 0.5203 0.3508 0.0380 1.0000 Uiso C C11 0.0085 0.6692 0.2067 0.0380 1.0000 Uiso H H10 -0.0106 0.6238 0.0996 0.0456 1.0000 Uiso C C12 -0.0960 0.7424 0.1516 0.0380 1.0000 Uiso C C13 -0.0275 0.7452 0.2468 0.0380 1.0000 Uiso O O2 0.1023 0.5890 0.4833 0.0380 1.0000 Uiso Br Br2 -0.2242 0.8092 0.0574 0.0380 1.0000 Uiso H H11 0.1274 0.4767 0.3531 0.0456 1.0000 Uiso C C14 0.0082 0.8232 0.3779 0.0380 1.0000 Uiso C C15 -0.1302 0.8151 0.1875 0.0380 1.0000 Uiso O O3 0.0754 0.8272 0.4692 0.0380 1.0000 Uiso H H12 -0.1232 0.6832 0.0496 0.0456 1.0000 Uiso C C16 -0.0260 0.8971 0.4127 0.0380 1.0000 Uiso C C17 -0.0954 0.8922 0.3182 0.0380 1.0000 Uiso H H13 0.0002 0.9572 0.5136 0.0456 1.0000 Uiso H H14 -0.1221 0.9483 0.3462 0.0456 1.0000 Uiso C C18 0.0947 0.5780 0.2626 0.0380 1.0000 Uiso H H15 0.0691 0.5275 0.1531 0.0456 1.0000 Uiso N N2 0.0608 0.6552 0.2952 0.0380 1.0000 Uiso H H16 0.1568 0.6154 0.2924 0.0456 1.0000 Uiso Co Co1 0.0893 0.7104 0.4830 0.0127 1.0000 Uiso H H17 0.1084 0.8906 0.5467 0.0456 1.0000 Uiso H H18 0.2064 0.7683 0.4502 0.0456 1.0000 Uiso H H19 0.1094 0.5620 0.5532 0.0456 1.0000 Uiso O O4 -0.0138 0.6708 0.4614 0.0380 1.0000 Uiso H H20 -0.0318 0.5955 0.4269 0.0456 1.0000 Uiso loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Cobalt 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Bromine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt 1.54060 1.0 1.54443 0.5 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 Br1 C4 C3 120.57 . . Br1 C4 C5 119.73 . . C1 O1 Co1 120.31 . . C1 O1 H18 119.93 . . O1 C1 C2 120.21 . . O1 C1 C6 121.29 . . Co1 O1 H18 118.96 . . O1 Co1 N1 91.05 . . O1 Co1 O2 83.46 . . O1 Co1 O3 95.80 . . O1 Co1 N2 89.22 . . O1 Co1 O4 176.68 . . C7 N1 C8 123.95 . . C7 N1 Co1 126.50 . . N1 C7 C6 121.33 . . N1 C7 H4 119.95 . . C8 N1 Co1 109.40 . . N1 C8 C9 105.03 . . N1 C8 H5 108.23 . . N1 C8 H6 114.65 . . N1 Co1 O2 91.94 . . N1 Co1 O3 92.40 . . N1 Co1 N2 179.58 . . N1 Co1 O4 86.39 . . C2 C1 C6 118.50 . . C1 C2 C3 120.74 . . C1 C2 H1 120.17 . . C1 C6 C5 120.15 . . C1 C6 C7 121.80 . . C3 C2 H1 119.05 . . C2 C3 C4 120.23 . . C2 C3 H2 120.20 . . C4 C3 H2 119.57 . . C3 C4 C5 119.70 . . C4 C5 C6 120.57 . . C4 C5 H3 119.08 . . C6 C5 H3 120.34 . . C5 C6 C7 118.01 . . C6 C7 H4 118.72 . . C9 C8 H5 108.09 . . C9 C8 H6 114.01 . . C8 C9 H7 107.75 . . C8 C9 H8 108.68 . . C8 C9 O4 111.46 . . H5 C8 H6 106.57 . . H7 C9 H8 108.71 . . H7 C9 O4 110.24 . . H8 C9 O4 109.92 . . C9 O4 Co1 110.94 . . C9 O4 H20 107.12 . . H9 C10 O2 107.96 . . H9 C10 H11 110.14 . . H9 C10 C18 108.07 . . O2 C10 H11 111.75 . . O2 C10 C18 111.02 . . C10 O2 Co1 110.53 . . C10 O2 H19 117.44 . . H11 C10 C18 107.84 . . C10 C18 H15 113.38 . . C10 C18 N2 105.51 . . C10 C18 H16 108.92 . . H10 C11 C13 118.50 . . H10 C11 N2 120.12 . . C13 C11 N2 121.38 . . C11 C13 C12 119.68 . . C11 C13 C14 120.33 . . C11 N2 C18 124.00 . . C11 N2 Co1 126.01 . . C13 C12 C15 120.41 . . C13 C12 H12 120.28 . . C12 C13 C14 119.92 . . C15 C12 H12 119.31 . . C12 C15 Br2 119.88 . . C12 C15 C17 119.88 . . C13 C14 O3 119.93 . . C13 C14 C16 119.32 . . Co1 O2 H19 131.19 . . O2 Co1 O3 175.60 . . O2 Co1 N2 88.41 . . O2 Co1 O4 94.51 . . Br2 C15 C17 120.24 . . O3 C14 C16 120.75 . . C14 O3 Co1 120.80 . . C14 O3 H17 119.43 . . C14 C16 C17 120.39 . . C14 C16 H13 120.41 . . C15 C17 C16 120.05 . . C15 C17 H14 119.90 . . Co1 O3 H17 116.44 . . O3 Co1 N2 87.25 . . O3 Co1 O4 86.43 . . C17 C16 H13 119.17 . . C16 C17 H14 120.05 . . H15 C18 N2 113.75 . . H15 C18 H16 106.50 . . N2 C18 H16 108.66 . . C18 N2 Co1 108.80 . . N2 Co1 O4 93.35 . . Co1 O4 H20 105.90 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Br1 C4 1.912169 . O1 C1 1.368672 . O1 Co1 1.843560 . O1 H18 0.968208 . N1 C7 1.282926 . N1 C8 1.429061 . N1 Co1 1.887563 . C1 C2 1.407229 . C1 C6 1.415791 . C2 C3 1.401201 . C2 H1 1.082269 . C3 C4 1.396638 . C3 H2 1.082136 . C4 C5 1.393480 . C5 C6 1.403152 . C5 H3 1.085439 . C6 C7 1.466255 . C7 H4 1.089136 . C8 C9 1.520530 . C8 H5 1.105451 . C8 H6 1.111139 . C9 H7 1.112977 . C9 H8 1.113254 . C9 O4 1.427587 . H9 C10 1.108942 . C10 O2 1.429522 . C10 H11 1.111904 . C10 C18 1.544168 . C11 H10 1.088067 . C11 C13 1.467779 . C11 N2 1.288921 . C12 C13 1.404549 . C12 C15 1.396761 . C12 H12 1.084708 . C13 C14 1.404682 . O2 Co1 1.860395 . O2 H19 0.990576 . Br2 C15 1.911560 . C14 O3 1.359588 . C14 C16 1.406921 . C15 C17 1.396937 . O3 Co1 1.844025 . O3 H17 0.966829 . C16 C17 1.400796 . C16 H13 1.082366 . C17 H14 1.082247 . C18 H15 1.112656 . C18 N2 1.436893 . C18 H16 1.104973 . N2 Co1 1.889258 . Co1 O4 1.878827 . O4 H20 0.993769 . 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 Co1 O1 C1 C2 142.10 . . . . Co1 O1 C1 C6 -36.97 . . . . H18 O1 C1 C2 -27.56 . . . . H18 O1 C1 C6 153.38 . . . . C1 O1 Co1 N1 45.14 . . . . C1 O1 Co1 O2 -46.70 . . . . C1 O1 Co1 O3 137.66 . . . . C1 O1 Co1 N2 -135.19 . . . . C1 O1 Co1 O4 5.55 . . . . H18 O1 Co1 N1 -145.10 . . . . H18 O1 Co1 O2 123.06 . . . . H18 O1 Co1 O3 -52.58 . . . . H18 O1 Co1 N2 34.57 . . . . H18 O1 Co1 O4 175.31 . . . . C8 N1 C7 C6 -179.04 . . . . C8 N1 C7 H4 0.63 . . . . Co1 N1 C7 C6 5.97 . . . . Co1 N1 C7 H4 -174.35 . . . . C7 N1 C8 C9 -133.06 . . . . C7 N1 C8 H5 111.66 . . . . C7 N1 C8 H6 -7.13 . . . . Co1 N1 C8 C9 42.67 . . . . Co1 N1 C8 H5 -72.61 . . . . Co1 N1 C8 H6 168.60 . . . . C7 N1 Co1 O1 -31.09 . . . . C7 N1 Co1 O2 52.40 . . . . C7 N1 Co1 O3 -126.94 . . . . C7 N1 Co1 N2 -160.25 . . . . C7 N1 Co1 O4 146.79 . . . . C8 N1 Co1 O1 153.31 . . . . C8 N1 Co1 O2 -123.20 . . . . C8 N1 Co1 O3 57.47 . . . . C8 N1 Co1 N2 24.15 . . . . C8 N1 Co1 O4 -28.80 . . . . O1 C1 C2 C3 -179.33 . . . . O1 C1 C2 H1 -1.67 . . . . C6 C1 C2 C3 -0.24 . . . . C6 C1 C2 H1 177.42 . . . . O1 C1 C6 C5 -177.95 . . . . O1 C1 C6 C7 -0.03 . . . . C2 C1 C6 C5 2.96 . . . . C2 C1 C6 C7 -179.11 . . . . C1 C2 C3 C4 -2.23 . . . . C1 C2 C3 H2 178.13 . . . . H1 C2 C3 C4 -179.92 . . . . H1 C2 C3 H2 0.44 . . . . C2 C3 C4 Br1 -178.37 . . . . C2 C3 C4 C5 1.96 . . . . H2 C3 C4 Br1 1.27 . . . . H2 C3 C4 C5 -178.40 . . . . Br1 C4 C5 C6 -178.88 . . . . Br1 C4 C5 H3 0.11 . . . . C3 C4 C5 C6 0.79 . . . . C3 C4 C5 H3 179.79 . . . . C4 C5 C6 C1 -3.28 . . . . C4 C5 C6 C7 178.72 . . . . H3 C5 C6 C1 177.74 . . . . H3 C5 C6 C7 -0.26 . . . . C1 C6 C7 N1 16.52 . . . . C1 C6 C7 H4 -163.16 . . . . C5 C6 C7 N1 -165.52 . . . . C5 C6 C7 H4 14.80 . . . . N1 C8 C9 H7 82.04 . . . . N1 C8 C9 H8 -160.33 . . . . N1 C8 C9 O4 -39.04 . . . . H5 C8 C9 H7 -162.59 . . . . H5 C8 C9 H8 -44.96 . . . . H5 C8 C9 O4 76.34 . . . . H6 C8 C9 H7 -44.29 . . . . H6 C8 C9 H8 73.34 . . . . H6 C8 C9 O4 -165.37 . . . . C8 C9 O4 Co1 17.48 . . . . C8 C9 O4 H20 132.62 . . . . H7 C9 O4 Co1 -102.13 . . . . H7 C9 O4 H20 13.01 . . . . H8 C9 O4 Co1 138.05 . . . . H8 C9 O4 H20 -106.81 . . . . H9 C10 O2 Co1 -96.90 . . . . H9 C10 O2 H19 73.79 . . . . H11 C10 O2 Co1 141.83 . . . . H11 C10 O2 H19 -47.48 . . . . C18 C10 O2 Co1 21.39 . . . . C18 C10 O2 H19 -167.92 . . . . H9 C10 C18 H15 -47.12 . . . . H9 C10 C18 N2 78.01 . . . . H9 C10 C18 H16 -165.50 . . . . O2 C10 C18 H15 -165.34 . . . . O2 C10 C18 N2 -40.22 . . . . O2 C10 C18 H16 76.28 . . . . H11 C10 C18 H15 71.93 . . . . H11 C10 C18 N2 -162.95 . . . . H11 C10 C18 H16 -46.45 . . . . H10 C11 C13 C12 14.29 . . . . H10 C11 C13 C14 -162.71 . . . . N2 C11 C13 C12 -164.94 . . . . N2 C11 C13 C14 18.07 . . . . H10 C11 N2 C18 -3.17 . . . . H10 C11 N2 Co1 -169.30 . . . . C13 C11 N2 C18 176.05 . . . . C13 C11 N2 Co1 9.91 . . . . C15 C12 C13 C11 -178.86 . . . . C15 C12 C13 C14 -1.86 . . . . H12 C12 C13 C11 1.70 . . . . H12 C12 C13 C14 178.70 . . . . C13 C12 C15 Br2 -179.13 . . . . C13 C12 C15 C17 1.11 . . . . H12 C12 C15 Br2 0.32 . . . . H12 C12 C15 C17 -179.45 . . . . C11 C13 C14 O3 -1.62 . . . . C11 C13 C14 C16 177.92 . . . . C12 C13 C14 O3 -178.60 . . . . C12 C13 C14 C16 0.93 . . . . C10 O2 Co1 O1 -88.25 . . . . C10 O2 Co1 N1 -179.08 . . . . C10 O2 Co1 O3 -7.81 . . . . C10 O2 Co1 N2 1.14 . . . . C10 O2 Co1 O4 94.38 . . . . H19 O2 Co1 O1 102.75 . . . . H19 O2 Co1 N1 11.92 . . . . H19 O2 Co1 O3 -176.81 . . . . H19 O2 Co1 N2 -167.86 . . . . H19 O2 Co1 O4 -74.62 . . . . C13 C14 O3 Co1 -41.81 . . . . C13 C14 O3 H17 159.55 . . . . C16 C14 O3 Co1 138.66 . . . . C16 C14 O3 H17 -19.98 . . . . C13 C14 C16 C17 0.72 . . . . C13 C14 C16 H13 179.13 . . . . O3 C14 C16 C17 -179.75 . . . . O3 C14 C16 H13 -1.34 . . . . C12 C15 C17 C16 0.56 . . . . C12 C15 C17 H14 -179.53 . . . . Br2 C15 C17 C16 -179.20 . . . . Br2 C15 C17 H14 0.71 . . . . C14 O3 Co1 O1 141.68 . . . . C14 O3 Co1 N1 -127.01 . . . . C14 O3 Co1 O2 61.71 . . . . C14 O3 Co1 N2 52.75 . . . . C14 O3 Co1 O4 -40.78 . . . . H17 O3 Co1 O1 -59.06 . . . . H17 O3 Co1 N1 32.24 . . . . H17 O3 Co1 O2 -139.03 . . . . H17 O3 Co1 N2 -147.99 . . . . H17 O3 Co1 O4 118.47 . . . . C14 C16 C17 C15 -1.48 . . . . C14 C16 C17 H14 178.61 . . . . H13 C16 C17 C15 -179.91 . . . . H13 C16 C17 H14 0.18 . . . . C10 C18 N2 C11 -128.36 . . . . C10 C18 N2 Co1 39.82 . . . . H15 C18 N2 C11 -3.47 . . . . H15 C18 N2 Co1 164.72 . . . . H16 C18 N2 C11 114.97 . . . . H16 C18 N2 Co1 -76.85 . . . . C11 N2 Co1 O1 -133.51 . . . . C11 N2 Co1 N1 -4.34 . . . . C11 N2 Co1 O2 143.02 . . . . C11 N2 Co1 O3 -37.67 . . . . C11 N2 Co1 O4 48.60 . . . . C18 N2 Co1 O1 58.61 . . . . C18 N2 Co1 N1 -172.22 . . . . C18 N2 Co1 O2 -24.87 . . . . C18 N2 Co1 O3 154.45 . . . . C18 N2 Co1 O4 -119.29 . . . . O1 Co1 O4 C9 45.24 . . . . O1 Co1 O4 H20 -70.66 . . . . N1 Co1 O4 C9 5.56 . . . . N1 Co1 O4 H20 -110.34 . . . . O2 Co1 O4 C9 97.23 . . . . O2 Co1 O4 H20 -18.67 . . . . O3 Co1 O4 C9 -87.07 . . . . O3 Co1 O4 H20 157.03 . . . . N2 Co1 O4 C9 -174.10 . . . . N2 Co1 O4 H20 70.00 . . . .