Dihalogen-substituted [Mn<sup>III</sup>(3,5-diHal-sal<sub>2</sub>323)]BPh<sub>4</sub> salts: so similar but so different.
Korchagin, D. V.; Shilov, G. V.; Zhidkov, M. V.; Dmitriev, A. I.; Palii, A. V.; Yagubskii, E. B.; Aldoshin, S. M.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 5064–5074; doi:10.1039/d5dt03065j

data_7720333
_publ_section_title
;
 Dihalogen-substituted
 [Mn<sup>III</sup>(3,5-diHal-sal<sub>2</sub>323)]BPh<sub>4</sub> salts: so
 similar but so different.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5064
_journal_page_last               5074
_journal_paper_doi               10.1039/d5dt03065j
_journal_volume                  55
_journal_year                    2026
_chemical_absolute_configuration none
_chemical_formula_moiety         'C24 H20 B, C22 H24 Br2 Cl2 Mn N4 O2'
_chemical_formula_sum            'C46 H44 B Br2 Cl2 Mn N4 O2'
_chemical_formula_weight         981.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-02-25 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.662(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8718(5)
_cell_length_b                   22.7589(6)
_cell_length_c                   14.2705(5)
_cell_measurement_reflns_used    5808
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      26.5700
_cell_measurement_theta_min      3.2150
_cell_volume                     4316.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Mercury, CCDC'
_computing_publication_material  'enCIFer 1.7.3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19319
_diffrn_reflns_point_group_measured_fraction_full 0.651
_diffrn_reflns_point_group_measured_fraction_max 0.643
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.317
_diffrn_reflns_theta_min         2.810
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1495 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         11289
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.7019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.287
_reflns_Friedel_fraction_full    0.302
_reflns_Friedel_fraction_max     0.287
_reflns_number_gt                7816
_reflns_number_total             11289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03065j2.cif
_cod_data_source_block           3_240
_cod_depositor_comments
'Adding full bibliography for 7720322--7720333.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7720333
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.871
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              37982
_shelx_hkl_checksum              97825