A facile biomimetic catalytic activity through hydrogen atom abstraction by the secondary coordination sphere in manganese(III) complexes.
Jana, Narayan Ch; Brandão, Paula; Frontera, Antonio; Panja, Anangamohan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14216–14230; doi:10.1039/d0dt02431g

data_7705431
_publ_section_title
;
 A facile biomimetic catalytic activity through hydrogen atom abstraction
 by the secondary coordination sphere in manganese(III) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14216
_journal_page_last               14230
_journal_paper_doi               10.1039/d0dt02431g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H47 Br2 Cl2 Mn N6 O10'
_chemical_formula_weight         937.39
_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
;
2020-09-13 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                89.469(3)
_cell_angle_beta                 89.675(3)
_cell_angle_gamma                79.550(3)
_cell_formula_units_Z            4
_cell_length_a                   14.3176(12)
_cell_length_b                   15.3238(13)
_cell_length_c                   17.6120(14)
_cell_measurement_reflns_used    534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.88
_cell_volume                     3799.8(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -21
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_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.639
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_refine_ls_number_reflns         15645
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+9.5272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14160
_reflns_number_total             15645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02431g2.cif
_cod_data_source_block           Complex-4
_cod_depositor_comments
;
Adding full bibliography for 7705430--7705433.cif.

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C60 H94 Br4 Cl4 Mn2 N12 O20'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1874.79
_cod_database_code               7705431
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.901
_shelx_res_checksum              95111