Rhenium Complexes of N-Methyl N-Confused Tetraphenylporphyrin and Its Normal Isomer
Toganoh, Motoki; Furuta, Hiroyuki; Chemistry Letters 34 (2005) 1034–; doi:10.1246/cl.2005.1034

data_8000085
_publ_section_title
;
 Rhenium Complexes of N-Methyl N-Confused Tetraphenylporphyrin and Its
 Normal Isomer
;
_journal_issue                   7
_journal_name_full               'Chemistry Letters'
_journal_page_first              1034
_journal_paper_doi               10.1246/cl.2005.1034
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C48 H31 N4 O3 Re '
_chemical_formula_sum            'C48 H31 N4 O3 Re'
_chemical_formula_weight         898.00
_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                 98.52000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3952(7)
_cell_length_b                   14.7920(7)
_cell_length_c                   18.0256(9)
_cell_measurement_temperature    223(2)
_cell_volume                     3795.9(3)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9120
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30009
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         30.71
_exptl_absorpt_coefficient_mu    3.252
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.77
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9711
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    1.1431    -0.1048    -0.8643
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0340
_reflns_number_gt                7563
_reflns_number_total             10766
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            34-1034sup1.cif
_cod_data_source_block           NMeTPP-Re(CO)3
_cod_original_formula_sum        'C48 H31 N4 O3 Re '
_cod_database_code               8000085