Photocatalytic Oxygenation of Substrates by Dioxygen with Protonated Manganese(III) Corrolazine.
Jung, Jieun; Neu, Heather M.; Leeladee, Pannee; Siegler, Maxime A.; Ohkubo, Kei; Goldberg, David P.; Fukuzumi, Shunichi; Inorganic chemistry 55 (2016) 3218–3228; doi:10.1021/acs.inorgchem.5b02019

data_4346722
_publ_section_title
;
 Photocatalytic Oxygenation of Substrates by Dioxygen with Protonated
 Manganese(III) Corrolazine.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3218
_journal_page_last               3228
_journal_paper_doi               10.1021/acs.inorgchem.5b02019
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C97 H108 F3 Mn N7 O4 S, 2(C F3 O3 S), 2.53(C H2 Cl2), H3 O'
_chemical_formula_sum            'C101.53 H116.06 Cl5.06 F9 Mn N7 O11 S3'
_chemical_formula_weight         2111.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_cell_formula_units_Z            2
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_cell_length_b                   18.9149(3)
_cell_length_c                   21.2275(3)
_cell_measurement_reflns_used    39962
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.08
_cell_measurement_theta_min      4.10
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_number            72524
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_diffrn_reflns_theta_max         71.899
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark brown-black'
_exptl_crystal_density_diffrn    1.247
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_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.35
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.058
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         22105
_refine_ls_number_restraints     987
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+4.1234P]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20831
_reflns_number_total             22105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02019_si_002.cif
_cod_data_source_block           '[MnIII(OTf)(H2O)(TBP8Cz(H)2)][OTf]'
_cod_original_cell_volume        5625.8(2)
_cod_database_code               4346722
_shelxl_version_number           2013-2
_shelx_res_checksum              52668
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