#------------------------------------------------------------------------------
#$Date: 2026-06-06 01:15:45 +0200 (Sat 06 de Jun de 2026) $
#$Revision: 306516 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721111.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_7721111
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 H9 Br Cu N2 O5'
_chemical_formula_sum            'C9 H9 Br Cu N2 O5'
_chemical_formula_weight         368.629
_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
;
2026-05-11 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.65(3)
_cell_angle_beta                 100.52(2)
_cell_angle_gamma                76.57(5)
_cell_formula_units_Z            2
_cell_length_a                   11.122(5)
_cell_length_b                   10.569(4)
_cell_length_c                   6.673(2)
_cell_measurement_reflns_used    4189
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.998
_cell_measurement_theta_min      2.503
_cell_volume                     749.5(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_radiation_type           'Cu K\a'
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_number            4189
_diffrn_source_current           40
_diffrn_source_voltage           45
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_pd_proc_ls_prof_R_factor        0.0742
_pd_proc_ls_prof_wR_factor       0.1039
_refine_ls_goodness_of_fit_all   2.76
_cod_data_source_file            d6dt00722h2.cif
_cod_data_source_block           'global_CCDC4'
_cod_database_code               7721111
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 0.6327 -0.2074 0.0058 0.0380 1.0000 Uiso
C C1 0.7162 -0.0662 0.0710 0.0380 1.0000 Uiso
H H1 0.5918 0.6501 0.5626 0.0760 1.0000 Uiso
C C2 0.6489 0.0584 0.1016 0.0380 1.0000 Uiso
C C3 0.8481 -0.0899 0.0891 0.0380 1.0000 Uiso
H H2 0.5471 0.0771 0.0890 0.0760 1.0000 Uiso
H H3 0.9012 -0.1890 0.0655 0.0760 1.0000 Uiso
C C4 0.7104 0.1642 0.1513 0.0380 1.0000 Uiso
C C5 0.9098 0.0109 0.1376 0.0380 1.0000 Uiso
C C6 0.6478 0.5556 0.5142 0.0380 1.0000 Uiso
H H4 0.7861 0.6213 0.4516 0.0760 1.0000 Uiso
C C7 0.8439 0.1417 0.1708 0.0380 1.0000 Uiso
C C8 0.6356 0.2904 0.1902 0.0380 1.0000 Uiso
H H5 0.5355 0.2945 0.1894 0.0760 1.0000 Uiso
H H6 1.0117 -0.0067 0.1535 0.0760 1.0000 Uiso
Cu Cu1 0.8468 0.4110 0.2346 0.0127 1.0000 Uiso
N N1 0.6737 0.4008 0.2278 0.0380 1.0000 Uiso
O O1 0.7769 0.5563 0.5364 0.0380 1.0000 Uiso
H H7 0.6406 0.4814 0.6148 0.0760 1.0000 Uiso
O O2 0.9081 0.2300 0.2188 0.0380 1.0000 Uiso
H H8 0.5917 0.5992 0.1932 0.0760 1.0000 Uiso
C C9 0.5932 0.5202 0.2931 0.0380 1.0000 Uiso
H H9 0.4955 0.5092 0.2831 0.0760 1.0000 Uiso
N N2 0.9565 0.5883 0.1919 0.0380 1.0000 Uiso
O O3 1.0174 0.6650 0.1814 0.0380 1.0000 Uiso
O O4 1.0057 0.4712 0.2205 0.0380 1.0000 Uiso
O O5 0.8336 0.6132 0.1759 0.0380 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'
Cu Copper '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
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 C1 C2 120.53 . .
Br1 C1 C3 119.93 . .
C2 C1 C3 119.53 . .
C1 C2 H2 119.78 . .
C1 C2 C4 120.93 . .
C1 C3 H3 119.32 . .
C1 C3 C5 120.57 . .
H1 C6 O1 111.99 . .
H1 C6 H7 107.98 . .
H1 C6 C9 109.25 . .
H2 C2 C4 119.30 . .
C2 C4 C7 120.22 . .
C2 C4 C8 118.13 . .
H3 C3 C5 120.11 . .
C3 C5 C7 121.88 . .
C3 C5 H6 121.07 . .
C7 C4 C8 121.58 . .
C4 C7 C5 116.87 . .
C4 C7 O2 124.85 . .
C4 C8 H5 115.54 . .
C4 C8 N1 127.13 . .
C7 C5 H6 117.05 . .
C5 C7 O2 118.27 . .
O1 C6 H7 106.67 . .
O1 C6 C9 111.78 . .
C6 O1 H4 108.64 . .
C6 O1 Cu1 103.10 . .
H7 C6 C9 109.04 . .
C6 C9 N1 108.22 . .
C6 C9 H8 109.46 . .
C6 C9 H9 110.43 . .
H4 O1 Cu1 80.32 . .
C7 O2 Cu1 127.48 . .
H5 C8 N1 117.33 . .
C8 N1 Cu1 122.66 . .
C8 N1 C9 122.22 . .
N1 Cu1 O1 74.89 . .
N1 Cu1 O2 94.71 . .
N1 Cu1 O4 164.69 . .
N1 Cu1 O5 103.94 . .
Cu1 N1 C9 114.66 . .
O1 Cu1 O2 129.16 . .
O1 Cu1 O4 99.15 . .
O1 Cu1 O5 70.34 . .
O2 Cu1 O4 99.84 . .
O2 Cu1 O5 156.67 . .
O4 Cu1 O5 60.79 . .
Cu1 O4 N2 97.63 . .
Cu1 O5 N2 89.13 . .
N1 C9 H8 109.27 . .
N1 C9 H9 111.41 . .
H8 C9 H9 108.03 . .
O3 N2 O4 121.59 . .
O3 N2 O5 126.05 . .
O4 N2 O5 112.36 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.916273 .
C1 C2 1.374937 .
C1 C3 1.413919 .
H1 C6 1.105880 .
C2 H2 1.092739 .
C2 C4 1.427753 .
C3 H3 1.090310 .
C3 C5 1.382828 .
C4 C7 1.431217 .
C4 C8 1.430724 .
C5 C7 1.426611 .
C5 H6 1.091778 .
C6 O1 1.418697 .
C6 H7 1.098262 .
C6 C9 1.540489 .
H4 O1 0.959574 .
C7 O2 1.288219 .
C8 H5 1.103572 .
C8 N1 1.321503 .
Cu1 N1 1.945232 .
Cu1 O1 2.556177 .
Cu1 O2 1.877715 .
Cu1 O4 2.031633 .
Cu1 O5 2.170073 .
N1 C9 1.453812 .
H8 C9 1.104608 .
C9 H9 1.109413 .
N2 O3 1.185016 .
N2 O4 1.246554 .
N2 O5 1.316033 .
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
Br1 C1 C2 H2 0.14 . . . .
Br1 C1 C2 C4 179.66 . . . .
C3 C1 C2 H2 -179.49 . . . .
C3 C1 C2 C4 0.03 . . . .
Br1 C1 C3 H3 0.08 . . . .
Br1 C1 C3 C5 -179.51 . . . .
C2 C1 C3 H3 179.71 . . . .
C2 C1 C3 C5 0.12 . . . .
C1 C2 C4 C7 -0.21 . . . .
C1 C2 C4 C8 -177.27 . . . .
H2 C2 C4 C7 179.32 . . . .
H2 C2 C4 C8 2.26 . . . .
C1 C3 C5 C7 -0.11 . . . .
C1 C3 C5 H6 179.37 . . . .
H3 C3 C5 C7 -179.70 . . . .
H3 C3 C5 H6 -0.22 . . . .
C2 C4 C7 C5 0.21 . . . .
C2 C4 C7 O2 -178.63 . . . .
C8 C4 C7 C5 177.17 . . . .
C8 C4 C7 O2 -1.67 . . . .
C2 C4 C8 H5 4.34 . . . .
C2 C4 C8 N1 -176.21 . . . .
C7 C4 C8 H5 -172.68 . . . .
C7 C4 C8 N1 6.77 . . . .
C3 C5 C7 C4 -0.06 . . . .
C3 C5 C7 O2 178.86 . . . .
H6 C5 C7 C4 -179.56 . . . .
H6 C5 C7 O2 -0.64 . . . .
H1 C6 O1 H4 -61.23 . . . .
H1 C6 O1 Cu1 -145.27 . . . .
H7 C6 O1 H4 -179.16 . . . .
H7 C6 O1 Cu1 96.80 . . . .
C9 C6 O1 H4 61.74 . . . .
C9 C6 O1 Cu1 -22.31 . . . .
H1 C6 C9 N1 175.81 . . . .
H1 C6 C9 H8 56.81 . . . .
H1 C6 C9 H9 -62.00 . . . .
O1 C6 C9 N1 51.30 . . . .
O1 C6 C9 H8 -67.70 . . . .
O1 C6 C9 H9 173.49 . . . .
H7 C6 C9 N1 -66.39 . . . .
H7 C6 C9 H8 174.61 . . . .
H7 C6 C9 H9 55.80 . . . .
C4 C7 O2 Cu1 -10.61 . . . .
C5 C7 O2 Cu1 170.56 . . . .
C4 C8 N1 Cu1 0.61 . . . .
C4 C8 N1 C9 -171.20 . . . .
H5 C8 N1 Cu1 -179.95 . . . .
H5 C8 N1 C9 8.24 . . . .
O1 Cu1 N1 C8 -138.01 . . . .
O1 Cu1 N1 C9 34.37 . . . .
O2 Cu1 N1 C8 -8.66 . . . .
O2 Cu1 N1 C9 163.72 . . . .
O4 Cu1 N1 C8 153.25 . . . .
O4 Cu1 N1 C9 -34.37 . . . .
O5 Cu1 N1 C8 157.21 . . . .
O5 Cu1 N1 C9 -30.41 . . . .
N1 Cu1 O1 C6 -5.26 . . . .
N1 Cu1 O1 H4 -112.31 . . . .
O2 Cu1 O1 C6 -88.93 . . . .
O2 Cu1 O1 H4 164.02 . . . .
O4 Cu1 O1 C6 160.31 . . . .
O4 Cu1 O1 H4 53.26 . . . .
O5 Cu1 O1 C6 105.93 . . . .
O5 Cu1 O1 H4 -1.12 . . . .
N1 Cu1 O2 C7 13.84 . . . .
O1 Cu1 O2 C7 88.16 . . . .
O4 Cu1 O2 C7 -161.39 . . . .
O5 Cu1 O2 C7 -129.43 . . . .
N1 Cu1 O4 N2 6.27 . . . .
O1 Cu1 O4 N2 -59.42 . . . .
O2 Cu1 O4 N2 167.97 . . . .
O5 Cu1 O4 N2 1.87 . . . .
N1 Cu1 O5 N2 179.45 . . . .
O1 Cu1 O5 N2 111.41 . . . .
O2 Cu1 O5 N2 -38.44 . . . .
O4 Cu1 O5 N2 -1.75 . . . .
C8 N1 C9 C6 112.88 . . . .
C8 N1 C9 H8 -128.00 . . . .
C8 N1 C9 H9 -8.71 . . . .
Cu1 N1 C9 C6 -59.54 . . . .
Cu1 N1 C9 H8 59.58 . . . .
Cu1 N1 C9 H9 178.87 . . . .
O3 N2 O4 Cu1 177.12 . . . .
O5 N2 O4 Cu1 -2.90 . . . .
O3 N2 O5 Cu1 -177.33 . . . .
O4 N2 O5 Cu1 2.69 . . . .
