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_7056572
_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         'C70 H76 Cl2 Mn2 N18 O10 Zn2, 4(H2 O)'
_chemical_formula_sum            'C70 H84 Cl2 Mn2 N18 O14 Zn2'
_chemical_formula_weight         1713.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 92.0290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3750(2)
_cell_length_b                   14.7703(4)
_cell_length_c                   31.9870(9)
_cell_measurement_reflns_used    460
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.93
_cell_measurement_wavelength     0.71073
_cell_volume                     3954.35(18)
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.708
_diffrn_reflns_theta_min         1.274
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0613
_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^)+(0.1042P)^2^+5.7798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5586
_reflns_number_total             7512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02280h2.cif
_cod_data_source_block           compound_2
_cod_database_code               7056572
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C41-C43 \\sim C41A-C43A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C34-N36 \\sim C34-N36A
 with sigma of 0.04
 C34-N37 \\sim C34-N37A
 with sigma of 0.04
 C34-C38 \\sim C34-C38A
 with sigma of 0.04
 N36-N37 \\sim N36A-N37A
 with sigma of 0.04
 N36-C38 \\sim N36A-C38A
 with sigma of 0.04
 N36-C44 \\sim N36A-C44A
 with sigma of 0.04
 N37-C38 \\sim N37A-C38A
 with sigma of 0.04
 N37-C39 \\sim N37A-C39A
 with sigma of 0.04
 N37-C44 \\sim N37A-C44A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C38-C43 \\sim C38A-C43A
 with sigma of 0.04
 C38-C44 \\sim C38A-C44A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C39-C44 \\sim C39A-C44A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C40-C43 \\sim C40A-C43A
 with sigma of 0.04
 C41-C44 \\sim C41A-C44A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.04
 C12-N14 \\sim C12-N14A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.02
 C12-N15 \\sim C12-N15A
 with sigma of 0.04
 N14-N15 \\sim N14A-N15A
 with sigma of 0.04
 N14-C16 \\sim N14A-C16A
 with sigma of 0.04
 N14-C22 \\sim N14A-C22A
 with sigma of 0.04
 N15-C16 \\sim N15A-C16A
 with sigma of 0.04
 N15-C17 \\sim N15A-C17A
 with sigma of 0.04
 N15-C22 \\sim N15A-C22A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C16-C21 \\sim C16A-C21A
 with sigma of 0.04
 C16-C22 \\sim C16A-C22A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C17-C22 \\sim C17A-C22A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C18-C21 \\sim C18A-C21A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C19-C22 \\sim C19A-C22A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 N36, N37, C38, C39, C40, C41, C43, C44, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N14, N15, C16, C17, C18, C19, C21, C22, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N36A, N37A, C38A, C39A, C40A, C41A, C43A, C44A, C42A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N14A, N15A, C16A, C17A, C18A, C19A, C21A, C22A, C20A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: N14(0.5) N15(0.5) C16(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5)
 C19(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 H20C(0.5) N36(0.5) N37(0.5) C38(0.5) C39(0.5) H39(0.5) C40(0.5) H40(0.5)
 C41(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) N36A(0.5) N37A(0.5) C38A(0.5) C39A(0.5) H39A(0.5) C40A(0.5)
 H40A(0.5) C41A(0.5) C43A(0.5) H43A(0.5) C44A(0.5) H44A(0.5) C42A(0.5)
 H42D(0.5) H42E(0.5) H42F(0.5) N14A(0.5) N15A(0.5) C16A(0.5) C17A(0.5)
 H17A(0.5) C18A(0.5) H18A(0.5) C19A(0.5) C21A(0.5) H21A(0.5) C22A(0.5)
 H22A(0.5) C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
5.a Riding coordinates:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB)
5.b Rotating group:
 O1W(H1WA,H1WB)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C24(H24A,H24B)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C13(H13), C17(H17), C18(H18), C21(H21), C22(H22), C26(H26),
 C33(H33), C35(H35), C39(H39), C40(H40), C43(H43), C44(H44), C39A(H39A),
 C40A(H40A), C43A(H43A), C44A(H44A), C17A(H17A), C18A(H18A), C21A(H21A),
 C22A(H22A)
5.e Fitted hexagon refined as free rotating group:
 C16(C17,C18,C19,C21,C22), C38(C39,C40,C41,C43,C44), C38A(C39A,C40A,C41A,C43A,
 C44A), C16A(C17A,C18A,C19A,C21A,C22A)
5.f Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C32(H32A,H32B,
 H32C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C42A(H42D,H42E,H42F),
 C20A(H20D,H20E,H20F)
;
_shelx_res_checksum              35249
_olex2_submission_special_instructions 'No special instructions were received'