Spin-State Switching: Chemical Modulation and the Impact of Intermolecular Interactions in Manganese(III) Complexes
Bagchi, Sukanya; Kamilya, Sujit; Mehta, Sakshi; Mandal, Subhankar; Bandyopadhyay, Arka; Narayan, Awadhesh; Ghosh, Subrata; Mondal, Abhishake; Dalton Transactions  (2023) –; doi:10.1039/D3DT01707A

data_7713524
_publ_section_title
;
 Spin-State Switching: Chemical Modulation and the Impact of
 Intermolecular Interactions in Manganese(III) Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01707A
_journal_year                    2023
_chemical_formula_sum            'C22 H26 Br2 Mn N4 O6 Re'
_chemical_formula_weight         843.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.050(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8874(5)
_cell_length_b                   9.7792(2)
_cell_length_c                   17.5098(5)
_cell_measurement_reflns_used    4756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.13
_cell_volume                     2698.69(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_min         1.437
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.954
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.260
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+8.2245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4719
_reflns_number_total             8268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01707a2.cif
_cod_data_source_block           5Br_296K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713524
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              25856