Manganese-promoted cleavage of acetylacetonate resembling the β-diketone cleaving dioxygenase (Dke1) reactivity.
Yang, Chao; Liu, Dingqi; Wang, Tongshuai; Sun, Fuxing; Qiu, Shilun; Wu, Gang; Chemical communications (Cambridge, England) 57 (2021) 9462–9465; doi:10.1039/d1cc02774c

data_7128867
_publ_section_title
;
 Manganese-promoted cleavage of acetylacetonate resembling the \b-diketone
 cleaving dioxygenase (Dke1) reactivity.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9462
_journal_page_last               9465
_journal_paper_doi               10.1039/d1cc02774c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C110 H80 K2 Mn6 N6 O26, [+ solvents]'
_chemical_formula_sum            'C110 H80 K2 Mn6 N6 O26'
_chemical_formula_weight         2309.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.846(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.139(3)
_cell_length_b                   22.693(5)
_cell_length_c                   16.025(3)
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_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.20
_cell_volume                     5115.0(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.943
_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  0.0882
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42300
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_min         1.561
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0765
_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^)+(0.1684P)^2^+2.5631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6528
_reflns_number_total             9237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02774c2.cif
_cod_data_source_block           dke1-c1
_cod_depositor_comments
'Adding full bibliography for 7128866--7128868.cif.'
_cod_original_cell_volume        5115.1(19)
_cod_database_code               7128867
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.879
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O13(H13A,H13B), O12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C50(H50), C29(H29), C3(H3), C21(H21), C51(H51), C46(H46), C52(H52),
 C32(H32), C33(H33), C11(H11), C35(H35), C14(H14), C10(H10), C44(H44), C4(H4),
 C24(H24), C28(H28), C47(H47), C26(H26), C45(H45), C6(H6), C17(H17), C23(H23),
 C22(H22), C9(H9), C5(H5), C34(H34), C8(H8), C41(H41), C42(H42), C39(H39),
 C16(H16), C15(H15), C27(H27), C40(H40)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              9422
_shelx_hkl_checksum              79412
_shelx_fab_checksum              41509
_olex2_submission_special_instructions 'No special instructions were received'