Synthesis, Reactivity, and Properties of N-Fused Porphyrin Manganese(I) Tricarbonyl Complexes
Shinya Ikeda; Motoki Toganoh; Hiroyuki Furuta; Inorganic Chemistry 50 (2011) 6029–6043; doi:10.1021/ic2000393

data_4325476
_publ_section_title
;
 Synthesis, Reactivity, and Properties of N-Fused Porphyrin Manganese(I)
 Tricarbonyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6029
_journal_page_last               6043
_journal_paper_doi               10.1021/ic2000393
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C51 H35 Mn N4 O3'
_chemical_formula_sum            'C51 H35 Mn N4 O3'
_chemical_formula_weight         806.77
_chemical_name_systematic
; 
 ? 
;
_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                67.149(17)
_cell_angle_beta                 78.73(2)
_cell_angle_gamma                87.872(18)
_cell_formula_units_Z            2
_cell_length_a                   11.079(9)
_cell_length_b                   12.993(11)
_cell_length_c                   16.504(14)
_cell_measurement_reflns_used    3234
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.40
_cell_volume                     2145(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13088
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.8711
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8402
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.0742P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                5624
_reflns_number_total             8402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2000393_si_005.cif
_cod_data_source_block           Mn(NFTPP-secButyl)(CO)3
_cod_database_code               4325476