Dimanganese(III) porphyrin dication diradical and its transformation to a μ-hydroxo porphyrin-oxophlorin heterodimer
Kumar, Amit; Sil, Debangsu; Usman, Mohammad; Rath, Sankar Prasad; Chemical Communications  (2019) –; doi:10.1039/C8CC09366K

data_7122796
_publ_section_title
;
 Dimanganese(III) porphyrin dication diradical and its transformation to a
 \m-hydroxo porphyrin-oxophlorin heterodimer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09366K
_journal_year                    2019
_chemical_formula_sum            'C74 H88 Cl2 Mn2 N8'
_chemical_formula_weight         1270.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-10-24 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                97.286(4)
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_cell_angle_gamma                106.260(4)
_cell_formula_units_Z            1
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_cell_measurement_temperature    100(2)
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_cell_volume                     1946.5(5)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            24030
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7219
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_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0650
_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^)+(0.0801P)^2^+3.8204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             7219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09366k2.cif
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_cod_database_code               7122796
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_shelx_res_checksum              65771
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