#------------------------------------------------------------------------------ #$Date: 2026-06-06 00:15:45 +0100 (Sat, 06 Jun 2026) $ #$Revision: 306516 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721109.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_7721109 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 'C9 H13 Br Cl Mn N O4' _chemical_formula_sum 'C9 H13 Br Cl Mn N O4' _chemical_formula_weight 369.500 _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_creation_method expo2.3 _audit_update_record ; 2026-05-12 deposited with the CCDC. 2026-06-02 downloaded from the CCDC. ; _cell_angle_alpha 103.06(3) _cell_angle_beta 99.84(2) _cell_angle_gamma 95.33(3) _cell_formula_units_Z 2 _cell_length_a 13.709(4) _cell_length_b 11.736(3) _cell_length_c 6.053(2) _cell_measurement_reflns_used 4189 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 29.998 _cell_measurement_theta_min 2.503 _cell_volume 925.9(5) _computing_structure_refinement EXPO2014 _computing_structure_solution EXPO2014 _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measurement_device_type 'PANalytical EMPYREAN' _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_number 4189 _diffrn_reflns_theta_full 29.998 _diffrn_reflns_theta_max 29.998 _diffrn_reflns_theta_min 2.503 _exptl_crystal_colour Black _exptl_crystal_density_diffrn 1.320 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'microcrystalline powder' _pd_proc_ls_prof_R_factor 0.0687 _pd_proc_ls_prof_wR_factor 0.0891 _refine_ls_goodness_of_fit_all 1.529 _refine_ls_R_I_factor 0.0868 _cod_data_source_file d6dt00722h2.cif _cod_data_source_block 'global_CCDC2' _cod_database_code 7721109 _diffrn_radiation_tube_anode Cu 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 C C1 0.7926 0.9235 0.3298 0.0380 1.0000 Uiso C C2 0.8436 0.9436 0.5630 0.0380 1.0000 Uiso C C3 0.9026 1.0493 0.6808 0.0380 1.0000 Uiso C C4 0.9125 1.1420 0.5706 0.0380 1.0000 Uiso Br Br1 0.9930 1.2879 0.7344 0.0380 1.0000 Uiso C C5 0.8635 1.1272 0.3443 0.0380 1.0000 Uiso C C6 0.8044 1.0192 0.2194 0.0380 1.0000 Uiso C C7 0.7530 1.0130 -0.0140 0.0380 1.0000 Uiso N N1 0.7102 0.9176 -0.1633 0.0380 1.0000 Uiso C C8 0.6463 0.9180 -0.3794 0.0380 1.0000 Uiso C C9 0.5404 0.8648 -0.3712 0.0380 1.0000 Uiso O O1 0.5439 0.7613 -0.2854 0.0380 1.0000 Uiso H H1 0.8348 0.8713 0.6474 0.0760 1.0000 Uiso H H2 0.9412 1.0613 0.8596 0.0760 1.0000 Uiso H H3 0.8706 1.1995 0.2591 0.0760 1.0000 Uiso H H4 0.7506 1.0984 -0.0621 0.0760 1.0000 Uiso H H5 0.6732 0.8613 -0.5222 0.0760 1.0000 Uiso H H6 0.6453 1.0071 -0.4116 0.0760 1.0000 Uiso H H7 0.5072 0.9307 -0.2565 0.0760 1.0000 Uiso H H8 0.4927 0.8424 -0.5453 0.0760 1.0000 Uiso H H9 0.5227 0.7792 -0.1335 0.0760 1.0000 Uiso Mn Mn1 0.7016 0.7383 -0.1242 0.0127 1.0000 Uiso O O2 0.7362 0.8228 0.2289 0.0380 1.0000 Uiso Cl Cl1 0.7880 0.6039 -0.3211 0.0380 1.0000 Uiso O O3 0.6465 0.5924 0.0303 0.0380 1.0000 Uiso O O4 0.7544 0.4059 0.1305 0.0380 1.0000 Uiso H H10 0.6291 0.6496 0.1568 0.0760 1.0000 Uiso H H11 0.5844 0.5635 -0.0816 0.0760 1.0000 Uiso H H12 0.7433 0.3193 0.0675 0.0760 1.0000 Uiso H H13 0.7633 0.4377 0.0003 0.0760 1.0000 Uiso 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 Mn1 0.0610 0.0610 0.0610 0.0000 0.0000 0.0000 Cl1 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 Br1 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 O1 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 O2 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 O3 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 O4 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 N1 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 C1 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 C2 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 C3 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 C4 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 C5 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 C6 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 C7 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 C8 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 C9 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 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' Cl Chlorine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Manganese '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 1.00000 1.54443 0.50000