Expected and Unexpected Transformations of Manganese(III) Tris(4-nitrophenyl)corrole
Pinky Singh; Gargi Dutta; Israel Goldberg; Atif Mahammed; Zeev Gross; Inorganic Chemistry 52 (2013) 9349–9355; doi:10.1021/ic400918d

data_4335730
_publ_section_title
;
 Expected and Unexpected Transformations of Manganese(III)
 Tris(4-nitrophenyl)corrole
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9349
_journal_page_last               9355
_journal_paper_doi               10.1021/ic400918d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C37 H20 Mn N9 O6, C H2 Cl2'
_chemical_formula_sum            'C38 H22 Cl2 Mn N9 O6'
_chemical_formula_weight         826.49
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 93.3604(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7597(5)
_cell_length_b                   17.3201(3)
_cell_length_c                   15.3600(4)
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_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.91
_cell_volume                     6841.2(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24262
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.8629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       prism
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                3657
_reflns_number_total             6071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400918d_si_002.cif
_cod_data_source_block           tx89
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4335730