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_4309452
_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 H70 Cr N12 Mn3 O12 '
_chemical_formula_sum            'C62 H70 Cr Mn3 N12 O12'
_chemical_formula_weight         1392.12
_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                 104.9231(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8314(13)
_cell_length_b                   14.5301(11)
_cell_length_c                   29.226(2)
_cell_measurement_reflns_used    18179
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.6
_cell_volume                     6496.2(9)
_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    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9946
_diffrn_measured_fraction_theta_max 0.8841
_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  0.033
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            61390
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.10
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2884.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.32
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     873
_refine_ls_number_reflns         11328
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                8443
_reflns_number_total             18412
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0505753si20050607_044732.cif
_cod_data_source_block           '__hitomi-2'
_cod_original_cell_volume        6496.1(9)
_cod_original_formula_sum        'C62 H70 Cr N12 Mn3 O12 '
_cod_database_code               4309452