Impact of counter anions on spin-state switching of manganese(iii) complexes containing an azobenzene ligand
Ghosh, Subrata; Bagchi, Sukanya; Kamilya, Sujit; Mehta, Sakshi; Sarkar, Debopam; Herchel, Radovan; Mondal, Abhishake; Dalton Transactions  (2022) –; doi:10.1039/D2DT00660J

data_7710204
_publ_section_title
;
 Impact of counter anions on spin-state switching of manganese(iii)
 complexes containing an azobenzene ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00660J
_journal_year                    2022
_chemical_formula_sum            'C38 H42 Cl Mn N10 O6'
_chemical_formula_weight         825.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2022-04-14 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.57
_cell_volume                     3946.7(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         30.497
_diffrn_reflns_theta_min         2.143
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.44
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+4.8204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1332
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_reflns_number_gt                9403
_reflns_number_total             11947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00660j2.cif
_cod_data_source_block           Complex3_100K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710204
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.822
_shelx_res_checksum              10522
_shelx_hkl_checksum              77003