Magnetic Susceptibility and Ground-State Zero-Field Splitting in High-Spin Mononuclear Manganese(III) of Inverted N-Methylated Porphyrin Complexes: Mn(2-NCH3NCTPP)Br#
Sheng-Wei Hung; Fuh-An Yang; Jyh-Horung Chen; Shin-Shin Wang; Jo-Yu Tung; Inorganic Chemistry 47 (2008) 7202–7206; doi:10.1021/ic800490t

data_4305497
_publ_section_title
;
Magnetic Susceptibility and Ground-State Zero-Field Splitting in High-Spin
Mononuclear Manganese(III) of Inverted N-Methylated Porphyrin Complexes:
Mn(2-NCH3NCTPP)Br#
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7202
_journal_page_last               7206
_journal_paper_doi               10.1021/ic800490t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C45.4 H30 Cl2 N4 O0.4 Sn'
_chemical_formula_weight         827.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 95.061(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0782(10)
_cell_length_b                   8.3363(7)
_cell_length_c                   23.747(2)
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.21
_cell_volume                     1987.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10927
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lump
_exptl_crystal_F_000             835
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2435
_reflns_number_gt                3186
_reflns_number_total             3944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800490t-file004_2.cif
_cod_data_source_block           jhc371m
_cod_original_formula_sum        'C45.40 H30 Cl2 N4 O0.40 Sn'
_cod_database_code               4305497