Two-Dimensional Superdegeneracy and Structure-Magnetism Correlations in Strong Ferromagnet, Mn2Ga5
Sang-Hwan Kim; Magnus Boström; Dong-Kyun Seo; Journal of the American Chemical Society 130 (2008) 1384–1391; doi:10.1021/ja0765924

data_4107348
_publ_section_title
;
 Two-Dimensional Superdegeneracy and Structure-Magnetism Correlations in
 Strong Ferromagnet, Mn2Ga5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1384
_journal_page_last               1391
_journal_paper_doi               10.1021/ja0765924
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Ga5 Mn2'
_chemical_formula_weight         458.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b 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            2
_cell_length_a                   8.8590(8)
_cell_length_b                   8.8590(8)
_cell_length_c                   2.7094(5)
_cell_measurement_reflns_used    'all observed'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      3.25
_cell_volume                     212.64(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_publication_material  SHELxTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            1234
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    18.360
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    3.580
_exptl_crystal_description       plate
_exptl_crystal_F_000             205
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.808
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.492
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         95
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.492
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0345P)^2^+3.4596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                90
_reflns_number_total             95
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0765924-file001.cif
_cod_data_source_block           p4/mbm
_cod_original_formula_sum        Ga5Mn2
_cod_database_code               4107348