Synthesis of Mn<sub>3</sub>O<sub>4</sub> nanozymes from structurally characterized phenoxazinone synthase models based on manganese(iii) Schiff base complexes.
Mandal, Arnab; Dasgupta, Sanchari; Adhikary, Amit; Samanta, Debabrata; Zangrando, Ennio; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5999–6011; doi:10.1039/d0dt00355g

data_7703972
_publ_section_title
;
 Synthesis of Mn<sub>3</sub>O<sub>4</sub> nanozymes from structurally
 characterized phenoxazinone synthase models based on manganese(iii)
 Schiff base complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5999
_journal_page_last               6011
_journal_paper_doi               10.1039/d0dt00355g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C39 H48 Mn3 N9 O6 S3, 0.5(H2 O) 0.25(O)'
_chemical_formula_sum            'C39 H49 Mn3 N9 O6.75 S3'
_chemical_formula_weight         1012.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-18 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                67.61(3)
_cell_angle_beta                 61.177(17)
_cell_angle_gamma                78.511(19)
_cell_formula_units_Z            2
_cell_length_a                   14.004(2)
_cell_length_b                   14.366(2)
_cell_length_c                   14.520(3)
_cell_measurement_reflns_used    4824
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.83
_cell_measurement_theta_min      2.24
_cell_volume                     2365.9(9)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1670
_diffrn_reflns_av_unetI/netI     0.2404
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37281
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         2.238
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       plate
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2359
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3159
_reflns_number_total             8261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00355g2.cif
_cod_data_source_block           Complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703971--7703973.cif.
;
_cod_database_code               7703972
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2630