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

data_8000052
_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         'C49 H33 Cl2 N4 O3 Re'
_chemical_formula_sum            'C49 H33 Cl2 N4 O3 Re'
_chemical_formula_weight         982.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.135(1)
_cell_angle_beta                 107.516(1)
_cell_angle_gamma                108.516(1)
_cell_formula_units_Z            2
_cell_length_a                   12.3463(8)
_cell_length_b                   12.8810(9)
_cell_length_c                   14.4269(10)
_cell_measurement_temperature    223(2)
_cell_volume                     2045.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_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  0.0948
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11256
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_T_max  0.4418
_exptl_absorpt_correction_T_min  0.3191
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                5683
_reflns_number_total             7179
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               8000052