Metal Complexes of N-p-Nitrobenzoylamido-meso-tetraphenylporphyrin: cis-Acetato-N-p-nitrobenzoylimido-meso- tetraphenylporphyrinatothallium(III) and N-p-Nitrobenzoylimido-meso- tetraphenylporphyrinatonickel(II)
Chen-Shing Chang; Ching-Huei Chen; Yu-I Li; Bing-Chuang Liau; Bao-Tsan Ko; Shanmugham Elango; Jyh-Horung Chen; Lian-Pin Hwang; Inorganic Chemistry 40 (2001) 2905–2909; doi:10.1021/ic000823p

data_4319730
_publ_section_title
;
 Metal Complexes of N-p-Nitrobenzoylamido-meso-tetraphenylporphyrin:
 cis-Acetato-N-p-nitrobenzoylimido-meso-
 tetraphenylporphyrinatothallium(III) and N-p-Nitrobenzoylimido-meso-
 tetraphenylporphyrinatonickel(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2905
_journal_page_last               2909
_journal_paper_doi               10.1021/ic000823p
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C53 H35 N6 O5 Tl'
_chemical_formula_weight         1040.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.124(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5257(14)
_cell_length_b                   24.360(3)
_cell_length_c                   14.5349(17)
_cell_measurement_temperature    293(2)
_cell_volume                     4351.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24296
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.770
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_refine_diff_density_max         3.290
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0446
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                6282
_reflns_number_total             8546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000823p_2.cif
_cod_data_source_block           Tl(N-p-NCOC6H4NO2-tpp)(OAc)
_cod_database_code               4319730