Cyanide-Bridged Fe(III)-Mn(III) Chain with Metamagnetic Properties and Significant Magnetic Anisotropy
Shi Wang; Marilena Ferbinteanu; Masahiro Yamashita; Inorganic Chemistry 46 (2007) 610–612; doi:10.1021/ic061681n

data_4307152
_publ_contact_author_address
; Department of Chemistry, Graduate School of Science,
  Tohoku University, Sendai 980-8578, JAPAN
;
_publ_contact_author_email       swang@agnus.chem.tohoku.ac.jp
_publ_contact_author_fax         81-22-795-6547
_publ_contact_author_name        'S. Wang'
_publ_contact_author_phone       81-22-795-6545
_publ_section_title
;
Cyanide-Bridged Fe(III)-Mn(III) Chain with Metamagnetic Properties and
Significant Magnetic Anisotropy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              610
_journal_page_last               612
_journal_paper_doi               10.1021/ic061681n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C30 H28 B Fe Mn N11 O4, 2(C H4 O)'
_chemical_formula_sum            'C32 H36 B Fe Mn N11 O6'
_chemical_formula_weight         792.32
_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                 100.805(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9236(15)
_cell_length_b                   11.8939(15)
_cell_length_c                   25.680(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3577.3(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35306
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.745
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                5993
_reflns_number_total             8248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061681nsi20060906_031825.cif
_cod_data_source_block           fm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307152