Synthesis of N-confused tetraphenylporphyrin rhodium complexes having versatile metal oxidation states.
Srinivasan, Alagar; Toganoh, Motoki; Niino, Teppei; Osuka, Atsuhiro; Furuta, Hiroyuki; Inorganic chemistry 47 (2008) 11305–11313; doi:10.1021/ic061093+

data_4338704
_publ_section_title
;
 Synthesis of N-confused tetraphenylporphyrin rhodium complexes having
 versatile metal oxidation states.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11305
_journal_page_last               11313
_journal_paper_doi               10.1021/ic061093+
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C54 H38 N6 Rh, 2(C2 H3 N)'
_chemical_formula_sum            'C58 H44 N8 Rh'
_chemical_formula_weight         955.92
_space_group_IT_number           2
_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                80.280(10)
_cell_angle_beta                 79.748(7)
_cell_angle_gamma                84.367(8)
_cell_formula_units_Z            1
_cell_length_a                   9.1793(8)
_cell_length_b                   10.4890(10)
_cell_length_c                   11.868(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1105.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7098
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             493
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0485P)^2^+1.4868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                3340
_reflns_number_total             3706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061093%2B_si_004.cif
_cod_data_source_block           Rh(NCTPP)(py)2
_cod_database_code               4338704