Tris[p-(N-oxyl-N-tert-butylamino)phenyl]amine, -methyl, and -borane Have Doublet, Triplet, and Doublet Ground States, Respectively
Tetsuji Itoh; Kenji Matsuda; Hiizu Iwamura; Kenzi Hori; Journal of the American Chemical Society 122 (2000) 2567–2576; doi:10.1021/ja9920819

data_4115953
_publ_section_title
;
 Tris[p-(N-oxyl-N-tert-butylamino)phenyl]amine, -methyl, and -borane Have
 Doublet, Triplet, and Doublet Ground States, Respectively
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2567
_journal_page_last               2576
_journal_paper_doi               10.1021/ja9920819
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C24 H18 F12 N3 Mn O5 '
_chemical_formula_sum            'C24 H18 F12 Mn N3 O5'
_chemical_formula_weight         711.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Sep  7 12:54:26 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 98.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.358(2)
_cell_length_b                   17.716(3)
_cell_length_c                   20.249(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      22.1
_cell_volume                     2962.7(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06427
_diffrn_orient_matrix_UB_12      0.01691
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_diffrn_orient_matrix_UB_21      0.10123
_diffrn_orient_matrix_UB_22      0.01908
_diffrn_orient_matrix_UB_23      0.02775
_diffrn_orient_matrix_UB_31      -0.01676
_diffrn_orient_matrix_UB_32      0.05036
_diffrn_orient_matrix_UB_33      -0.02229
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.100
_diffrn_reflns_av_sigmaI/netI    0.121
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4752
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.10
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        -0.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.702
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews,1968)'
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
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_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                2082
_reflns_number_total             4410
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja9920819.cif
_cod_data_source_block           mnbpy1-2_
_cod_original_cell_volume        2962(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C24 H18 F12 N3 Mn O5 '
_cod_database_code               4115953