Crystalline, Mixed-Valence Manganese Analogue of Prussian Blue: Magnetic, Spectroscopic, X-ray and Neutron Diffraction Studies
Patrick Franz; Christina Ambrus; Andreas Hauser; Dmitry Chernyshov; Marc Hostettler; Jürg Hauser; Lukas Keller; Karl Krämer; Helen Stoeckli-Evans; Philip Pattison; Hans-Beat Bürgi; Silvio Decurtins; Journal of the American Chemical Society 126 (2004) 16472–16477; doi:10.1021/ja0465451

data_4113314
_publ_contact_author
;
      Silvio Decurtins 
      Department of Chemistry and Biochemistry,
      University of Berne,
      Freiestr. 3
      CH-3012 Bern
      Switzerland
;
_publ_contact_author_email       silvio.decurtins@ioc.unibe.ch
_publ_contact_author_fax         '+41 31 631 39 95'
_publ_contact_author_phone       '+41 31 631 42 21'
_publ_section_title
;
 Crystalline, Mixed-Valence Manganese Analogue of Prussian Blue: Magnetic,
 Spectroscopic, X-ray and Neutron Diffraction Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16472
_journal_page_last               16477
_journal_paper_doi               10.1021/ja0465451
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C4 H10.16 Mn1.67 N4 O5.08'
_chemical_formula_weight         287.26
_chemical_name_common            'Manganese prussian blue analogue'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.617(2)
_cell_length_b                   10.617(2)
_cell_length_c                   10.617(2)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.005
_cell_measurement_theta_min      5.426
_cell_volume                     1196.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
'Siemens SMART 1K CCD area-detector diffractometer '
_diffrn_measurement_method       '\w 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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0063
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1701
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       cube
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         99
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0317P)^2^+1.5981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                90
_reflns_number_total             99
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0465451si20040611_033608.cif
_cod_data_source_block           mncn
_cod_database_code               4113314