Spin Densities in a Ferromagnetic Bimetallic Chain Compound: Polarized Neutron Diffraction and DFT Calculations
Béatrice Gillon; Corine Mathonière; Eliseo Ruiz; Santiago Alvarez; Alain Cousson; Thekkel M. Rajendiran; Olivier Kahn; Journal of the American Chemical Society 124 (2002) 14433–14441; doi:10.1021/ja020188h

data_4115342
_publ_section_title
;
 Spin Densities in a Ferromagnetic Bimetallic Chain Compound: Polarized
 Neutron Diffraction and DFT Calculations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14433
_journal_page_last               14441
_journal_paper_doi               10.1021/ja020188h
_journal_volume                  124
_journal_year                    2002
_chemical_formula_structural     ' C 4 H 16 MN NI N 8 O 8 '
_chemical_formula_sum            'C4 H16 Mn N8 Ni O8'
_chemical_formula_weight         417.85
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source
'V.F. Sears, Neutron News, Vol. 3, no 3, p 26 - 37, 1992'
_audit_creation_date             13/10/98
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.67(1)
_cell_length_b                   7.774(5)
_cell_length_c                   12.40(1)
_cell_measurement_reflns_used    20
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1414.2(17)
_computing_data_collection
;
DIF4 modified version of STOE 4 circle
diffractometer control program (1996)
;
_computing_data_reduction
;
PRON modified version of REDU4 (STOE) 1996
diffractometer control program (1996)
;
_computing_molecular_graphics    'CAMERON (Pearce et al., 1996) '
_computing_publication_material  'CRYSTALS ('Watkin et al., 1996)'
_computing_structure_refinement
'CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996'
_computing_structure_solution
;
X-ray structure as starting model
;
_diffrn_ambient_temperature      20
_diffrn_measurement_device
'       Orph\'ee_reactor (Saclay, France)  5C2 four-circle'
_diffrn_radiation_monochromator  Cu_(220)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         Orph\'ee_reactor_Saclay_France
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     0.8308
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_number            3024
_diffrn_reflns_theta_max         77.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' pale brownish '
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             378.55
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          2.00
_exptl_crystal_size_min          5.00
_refine_diff_density_max         1.37
_refine_diff_density_min         -2.21
_refine_ls_abs_structure_Flack   0.000
_refine_ls_abs_structure_Rogers  1.000
_refine_ls_extinction_coef       1.3(3)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         791
_refine_ls_restrained_S_obs      1.0234
_refine_ls_R_factor_obs          0.055651
_refine_ls_shift/esd_max         0.087647
_refine_ls_weighting_scheme      Chebychev
_refine_ls_wR_factor_obs         0.042638
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          791
_reflns_number_total             1917
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ja020188h.cif
_cod_data_source_block           mnni
_cod_original_cell_volume        1414.68
_cod_original_formula_sum        'C4 H16 Mn Ni N8 O8'
_cod_database_code               4115342