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_4305496
_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 H30 Br Mn N4'
_chemical_formula_weight         761.58
_chemical_name_systematic
; 
 ? 
;
_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                 90.989(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1225(18)
_cell_length_b                   16.506(3)
_cell_length_c                   21.104(4)
_cell_measurement_reflns_used    5213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.738
_cell_measurement_theta_min      2.217
_cell_volume                     3525.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19714
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.742
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0709
_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^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                4555
_reflns_number_total             6976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800490t-file004_1.cif
_cod_data_source_block           jhc366m
_cod_original_cell_volume        3525.6(10)
_cod_database_code               4305496