Doubly N-Confused Porphyrin: A New Complexing Agent Capable of Stabilizing Higher Oxidation States
Hiroyuki Furuta; Hiromitsu Maeda; Atsuhiro Osuka; Journal of the American Chemical Society 122 (2000) 803–807; doi:10.1021/ja992679g

data_4115910
_publ_contact_author_address
;
    Department of Chemistry, graduate School of Science, Kyoto University,
Kyoto-606-8502, Japan
;
_publ_contact_author_email       ' hfuruta@kuchem.kyoto-u.ac.jp '
_publ_contact_author_fax         ' 81-75-753-3970 '
_publ_contact_author_name        ' Hiroyuki Furuta'
_publ_contact_author_phone       ' 81-75-753-4010 '
_publ_section_title
;
 Doubly N-Confused Porphyrin: A New Complexing Agent Capable of
 Stabilizing Higher Oxidation States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              803
_journal_page_last               807
_journal_paper_doi               10.1021/ja992679g
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C46 H11 Cu F20 N4 O '
_chemical_formula_sum            'C46 H11 Cu F20 N4 O'
_chemical_formula_weight         1079.13
_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'
_cell_angle_alpha                90
_cell_angle_beta                 107.69(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.583(3)
_cell_length_b                   8.395(1)
_cell_length_c                   27.732(3)
_cell_measurement_reflns_used    44694
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     4121.7(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_diffrn_ambient_temperature      203.2
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_orient_matrix_UB_11      -0.04758
_diffrn_orient_matrix_UB_12      0.06378
_diffrn_orient_matrix_UB_13      -0.01186
_diffrn_orient_matrix_UB_21      -0.02477
_diffrn_orient_matrix_UB_22      -0.08892
_diffrn_orient_matrix_UB_23      -0.02309
_diffrn_orient_matrix_UB_31      -0.01767
_diffrn_orient_matrix_UB_32      -0.04709
_diffrn_orient_matrix_UB_33      0.02754
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04124
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            37169
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.095
_exptl_absorpt_correction_T_min  0.894
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2128.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       0.000000386
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.299
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     650
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00325|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0919
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                6735
_reflns_number_total             9431
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ja992679g_1.cif
_cod_data_source_block           '_Cu-N2CP'
_cod_original_cell_volume        4121.5(9)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C46 H11 Cu F20 N4 O '
_cod_database_code               4115910