Development and Loss of Ferromagnetism Controlled by the Interplay of Ge Concentration and Mn Vacancies in Structurally Modulated Y4Mn1-xGa12-yGey
Melanie C. Francisco; Christos D. Malliakas; Paula M. B. Piccoli; Matthias J. Gutmann; Arthur J. Schultz; Mercouri G. Kanatzidis; Journal of the American Chemical Society 132 (2010) 8998–9006; doi:10.1021/ja1009986

data_4102610
_publ_contact_author_address
;
   Department of Chemistry
     2145 Sheridan Road
   Northwestern University
   Evanston, IL 60208-3113
           USA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_fax         847-491-5937
_publ_contact_author_name        'Mercouri G. Kanatzidis'
_publ_contact_author_phone       847-467-1541
_publ_section_title
;
 Development and Loss of Ferromagnetism Controlled by the Interplay of Ge
 Concentration and Mn Vacancies in Structurally Modulated Y4Mn1-xGa12-yGey
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8998
_journal_page_last               9006
_journal_paper_doi               10.1021/ja1009986
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Ga6 Ge6 Mn Y4'
_chemical_formula_weight         1264.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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                   8.5481(7)
_cell_length_b                   8.5481(7)
_cell_length_c                   8.5481(7)
_cell_measurement_reflns_used    2800
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      3.37
_cell_volume                     624.61(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2420
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    46.141
_exptl_absorpt_correction_T_max  0.0648
_exptl_absorpt_correction_T_min  0.0098
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.0053(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.246
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         88
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.246
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                86
_reflns_number_total             88
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1009986_si_003.cif
_cod_data_source_block           mf1081-8cube3
_cod_database_code               4102610