Mononuclear manganese (III) complexes of bidentate NO donor Schiff base ligands: synthesis, structural characterization, magnetic and catecholase studies
Mahammad, Ali; Dutta, Arpan; Biswas, Surajit; Dolai, Malay; shaw, Bikash kumar; saha, Shyamal Kumar; Mondal, Abhishake; RSC Adv.  (2015) –; doi:10.1039/C5RA00239G

data_7219638
_publ_section_title
;
 Mononuclear manganese (III) complexes of bidentate NO donor Schiff base
 ligands: synthesis, structural characterization, magnetic and catecholase
 studies
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA00239G
_journal_year                    2015
_chemical_formula_moiety         'C42 H30 Br3 Cl3 Mn N3 O3'
_chemical_formula_sum            'C42 H30 Br3 Cl3 Mn N3 O3'
_chemical_formula_weight         1025.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-03 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                76.581(5)
_cell_angle_beta                 85.576(6)
_cell_angle_gamma                70.170(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8296(15)
_cell_length_b                   12.345(2)
_cell_length_c                   20.440(4)
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      0.938
_cell_volume                     2038.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13165
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.503
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.946
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+18.9701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                4265
_reflns_number_total             6902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra00239g2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219638