Cyano-Bridged MnIII3MIII (MIII= Fe, Cr) Complexes: Synthesis, Structure, and Magnetic Properties
Hitoshi Miyasaka; Hitomi Takahashi; Tomokura Madanbashi; Ken-ichi Sugiura; Rodolphe Clérac; Hiroyuki Nojiri; Inorganic Chemistry 44 (2005) 5969–5971; doi:10.1021/ic0505753

data_4309451
_publ_section_title
;
Cyano-Bridged MnIII3MIII (MIII= Fe, Cr) Complexes: Synthesis, Structure,
and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5969
_journal_page_last               5971
_journal_paper_doi               10.1021/ic0505753
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C62 H72 Fe N12 Mn3 O13 '
_chemical_formula_sum            'C62 H72 Fe Mn3 N12 O13'
_chemical_formula_weight         1413.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.240(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.772(2)
_cell_length_b                   14.454(2)
_cell_length_c                   29.129(4)
_cell_measurement_reflns_used    21868
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      3.5
_cell_volume                     6436.5(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.8819
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            59979
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.09
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2932.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.48
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     889
_refine_ls_number_reflns         14693
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0019Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                11452
_reflns_number_total             18220
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0505753si20050607_044419.cif
_cod_data_source_block           '__hitomi-1'
_cod_original_cell_volume        6436.5(14)
_cod_original_formula_sum        'C62 H72 Fe N12 Mn3 O13 '
_cod_database_code               4309451