Mononuclear and dinuclear complexes of manganese(iii) and Iron(iii) supported by 2-salicyloylhydrazono-1,3-dithiane ligand: synthesis, characterization and magnetic properties
Zuo, Weiwei; Rosa, Vitor; Tourbillon, Clarisse; Specklin, David; Khaled, Cheaib; Kurmoo, Mohamedally; Welter, Richard; RSC Advances 2 (2012) 2517–; doi:10.1039/c2ra01316a

data_7238598
_publ_section_title
;
 Mononuclear and dinuclear complexes of manganese(iii) and Iron(iii)
 supported by 2-salicyloylhydrazono-1,3-dithiane ligand: synthesis,
 characterization and magnetic properties
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              2517
_journal_paper_doi               10.1039/c2ra01316a
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C27 H29 Mn N4 O6 S4'
_chemical_formula_sum            'C27 H29 Mn N4 O6 S4'
_chemical_formula_weight         688.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.49(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.712(5)
_cell_length_b                   12.670(5)
_cell_length_c                   20.965(5)
_cell_measurement_reflns_used    19821
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3076.9(19)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p 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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23981
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0701P)^2^+1.0720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                5256
_reflns_number_total             8992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01316a.txt
_cod_data_source_block           complex_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7238598