The effect of fluorine substituents on the crystal structure and spin crossover behavior of the cation [MnIII(3,5-diHal-sal2323)]+ complex family with BPh4 anions
Tiunova, A. V.; Kazakova, A. V.; Korchagin, D. V.; Shilov, G. V.; Zakharov, K. V.; Vasiliev, A. N.; Yagubskii, E. B.; New Journal of Chemistry 46 (2022) 16880–16888; doi:10.1039/D2NJ02872G

data_7061705
_publ_section_title
;
 The effect of fluorine substituents on the crystal structure and spin
 crossover behavior of the cation [MnIII(3,5-diHal-sal2323)]+ complex
 family with BPh4 anions
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16880
_journal_page_last               16888
_journal_paper_doi               10.1039/D2NJ02872G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C22 H24 F4 Mn N4 O2, C24 H20 B'
_chemical_formula_sum            'C46 H44 B F4 Mn N4 O2'
_chemical_formula_weight         826.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-29 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
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_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_number            34504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.068
_diffrn_reflns_theta_min         2.919
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7240
_reflns_number_total             10602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02872g2.cif
_cod_data_source_block           4_160
_cod_depositor_comments
'Adding full bibliography for 7061703--7061711.cif.'
_cod_original_cell_volume        3970.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061705
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5511