Nuclearity versus oxidation state in catalytic efficiency of MnII/III azo Schiff base complexes: Computational study on supramolecular interactions and phenoxazinone synthase like activity
Banerjee, Saikat; Brandao, Paula; Bauza, Antonio; Frontera, Antonio; Barcelo-Oliver, Miquel; Panja, Anangamohan; Saha, Amrita; New J. Chem. 41 (2017) 11607–11618; doi:10.1039/C7NJ02280H

data_7056571
_publ_section_title
;
 Nuclearity versus oxidation state in catalytic efficiency of MnII/III azo
 Schiff base complexes: Computational study on supramolecular interactions
 and phenoxazinone synthase like activity
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              11607
_journal_page_last               11618
_journal_paper_doi               10.1039/C7NJ02280H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C32 H32 Cl Mn N6 O5, H2 O'
_chemical_formula_sum            'C32 H34 Cl Mn N6 O6'
_chemical_formula_weight         689.04
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-08-04
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.07.20 svn.r3455 for OlexSys, GUI svn.r5356)
;
_audit_update_record
;
2017-08-18 deposited with the CCDC.
2017-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.761(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2205(15)
_cell_length_b                   12.0071(8)
_cell_length_c                   13.1850(10)
_cell_measurement_reflns_used    468
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.95
_cell_measurement_wavelength     0.71073
_cell_volume                     3163.8(4)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick,2013)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17653
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         1.979
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0676
_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^)+(0.1314P)^2^+2.3690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3895
_reflns_number_total             6454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02280h2.cif
_cod_data_source_block           compound_1
_cod_database_code               7056571
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.816
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.83 with sigma of 0.01
3.a Free rotating group:
 O100(H10A,H10B)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C18(H18),
 C22(H22), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              33250
_olex2_submission_special_instructions 'No special instructions were received'