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_4325474
_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         'C47 H27 Mn N4 O3, C H2 Cl2'
_chemical_formula_sum            'C48 H29 Cl2 Mn N4 O3'
_chemical_formula_weight         835.59
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 102.227(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.007(2)
_cell_length_b                   12.5455(19)
_cell_length_c                   21.150(3)
_cell_measurement_reflns_used    5873
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.23
_cell_volume                     3891.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21685
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9020
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            'reddish violet'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0695P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                4626
_reflns_number_total             6915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2000393_si_003.cif
_cod_data_source_block           Mn(NFTPP)(CO)3
_cod_original_cell_volume        3891.7(11)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4325474