Controlling product selectivity during dioxygen reduction with Mn complexes using pendent proton donor relays and added base.
Cook, Emma N.; Courter, Ian M.; Dickie, Diane A.; Machan, Charles W.; Chemical science 15 (2024) 4478–4488; doi:10.1039/d3sc02611f

data_1570985
_publ_section_title
;
 Controlling product selectivity during dioxygen reduction with Mn
 complexes using pendent proton donor relays and added base.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4478
_journal_page_last               4488
_journal_paper_doi               10.1039/d3sc02611f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C64 H66 Cl2 Mn2 N6 O8'
_chemical_formula_weight         1228.00
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2023-04-12 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.0756(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3780(4)
_cell_length_b                   9.8097(2)
_cell_length_c                   20.2954(5)
_cell_measurement_reflns_used    6227
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.2967
_cell_measurement_theta_min      3.0406
_cell_volume                     2893.51(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS MX double bounce multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34823
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.904
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown-yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1280
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile and diethyl ether'
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0781P)^2^+0.9732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4138
_reflns_number_total             5293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02611f3.cif
_cod_data_source_block           2_Mn(nPrdhbpy)Cl
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570985--1570986.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570985
_shelx_res_checksum              84600