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_7219636
_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 H33 Br3 Mn N3 O3'
_chemical_formula_sum            'C42 H33 Br3 Mn N3 O3'
_chemical_formula_weight         922.35
_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                70.607(9)
_cell_angle_beta                 84.283(9)
_cell_angle_gamma                84.456(8)
_cell_formula_units_Z            2
_cell_length_a                   8.246(2)
_cell_length_b                   12.765(4)
_cell_length_c                   18.256(6)
_cell_measurement_reflns_used    4601
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.36
_cell_volume                     1799.5(9)
_computing_cell_refinement       'BRUKER SMART APEX II CCD'
_computing_data_collection       'BRUKER SMART APEX II CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    MERCURY-3.1
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART APEX-II CCD'
_diffrn_measurement_method       Multi-scan
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0497
_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       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11577
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rod shape'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.6209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                4184
_reflns_number_total             6805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra00239g2.cif
_cod_data_source_block           4
_cod_original_cell_volume        1799.4(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219636