Oxalate-Bridged Bimetallic Complexes {NH(prol)3}[MCr(ox)3] (M = MnII, FeII, CoII; NH(prol)3+= Tri(3-hydroxypropyl)ammonium) Exhibiting Coexistent Ferromagnetism and Proton Conduction
Hisashi Ōkawa; Akihito Shigematsu; Masaaki Sadakiyo; Takuya Miyagawa; Ko Yoneda; Masaaki Ohba; Hiroshi Kitagawa; Journal of the American Chemical Society 131 (2009) 13516–13522; doi:10.1021/ja905368d

data_4105046
_publ_contact_author_address
;
    Department of Chemistry
    Graduate School of Science
    Kyoto University
    Kitashirakawa-Oiwakecho
    Sakyo-ku, Kyoto 606-8502
    Japan
;
_publ_contact_author_email       kitagawa@kuchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-92-642-2319
_publ_contact_author_name        'Hiroshi Kitagawa'
_publ_contact_author_phone       +81-92-642-2319
_publ_section_title
;
 Oxalate-Bridged Bimetallic Complexes {NH(prol)3}[MCr(ox)3] (M = MnII,
 FeII, CoII; NH(prol)3+= Tri(3-hydroxypropyl)ammonium) Exhibiting
 Coexistent Ferromagnetism and Proton Conduction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13516
_journal_page_last               13522
_journal_paper_doi               10.1021/ja905368d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C6 Cr Mn O12, C9 N O3'
_chemical_formula_sum            'C15 H26 Cr Mn N O17'
_chemical_formula_weight         599.31
_chemical_name_common            {NH(prol)3}[MnCr(ox)3](H2O)2
_chemical_name_systematic
; 
{NH(prol)3}[MnCr(ox)3](H2O)2
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-02-05
_audit_creation_method           'by CrystalStructure 3.8.0'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.3808(14)
_cell_length_b                   9.3808(14)
_cell_length_c                   15.8006(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1204.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode with a mirror focusing unit'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4310
_diffrn_reflns_theta_full        21.92
_diffrn_reflns_theta_max         21.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.8008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         959
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0805
_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^)+(0.1450P)^2^+1.6547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                915
_reflns_number_total             959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905368d_si_002.cif
_cod_data_source_block           '[NH(prol)3][MnCr(ox)3](H2O)2'
_cod_database_code               4105046