Synthesis, Structure, and Magnetic Properties of [MnIII(salpn)NCS]n, a Helical Polymer, and the Dimer [MnIII(salpn)NCS]2. Weak Ferromagnetism in [MnIII(salpn)NCS]n Related to the Strong Magnetic Anisotropy in Jahn-Teller Mn(III) (salpnH2=N,N'-Bis(salicylidene)-1,3-diaminopropane)
S. Sailaja; K. Rajender Reddy; M. V. Rajasekharan; C. Hureau; E. Rivière; J. Cano; J.-J. Girerd; Inorganic Chemistry 42 (2003) 180–186; doi:10.1021/ic0256617

data_4312872
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of [MnIII(salpn)NCS]n, a
 Helical Polymer, and the Dimer [MnIII(salpn)NCS]2. Weak Ferromagnetism in
 [MnIII(salpn)NCS]n Related to the Strong Magnetic Anisotropy in
 Jahn-Teller Mn(III) (salpnH2=N,N'-Bis(salicylidene)-1,3-diaminopropane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              180
_journal_page_last               186
_journal_paper_doi               10.1021/ic0256617
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H16 Mn N3 O2 S'
_chemical_formula_weight         393.34
_chemical_name_systematic
; 
[{N,N'-bis(salicylidene)-1,3-diaminopropane}manganese(III)] thiocyanate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5277(14)
_cell_length_b                   11.576(2)
_cell_length_c                   11.513(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      4.6
_cell_volume                     1669.6(4)
_computing_cell_refinement       'CAD-4 Data collection software'
_computing_data_collection       'CAD-4 Data collection software'
_computing_data_reduction        'XTAL-3.5 (Hall et al., 1996)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       w-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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3021
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  99.93
_exptl_absorpt_correction_T_min  88.08
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_obs          0.0219
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.1457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0585
_refine_ls_wR_factor_obs         0.0563
_reflns_number_observed          1480
_reflns_number_total             1551
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0256617_s1_2.cif
_cod_data_source_block           '[Mn(salpn)NCS]n'
_cod_database_code               4312872