#------------------------------------------------------------------------------
#$Date: 2026-06-06 01:15:45 +0200 (Sat 06 de Jun de 2026) $
#$Revision: 306516 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721109.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_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
