#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:11:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178772 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/26/4102610.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4102610
loop_
_publ_author_name
'Melanie C. Francisco'
'Christos D. Malliakas'
'Paula M. B. Piccoli'
'Matthias J. Gutmann'
'Arthur J. Schultz'
'Mercouri G. Kanatzidis'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.0000 0.0000 0.0000 0.0048(9) Uani 1 48 d S
Ge1 Ge 0.2896(2) 0.0000 0.0000 0.0050(5) Uani 1 8 d S
Ga1 Ga 0.5000 0.2500 0.0000 0.0021(4) Uani 1 8 d S
Y1 Y 0.2500 0.2500 0.2500 0.0022(4) Uani 1 12 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ge1 Mn1 Ge1 90.0 . 57
Ge1 Mn1 Ge1 180.0 . 49
Ge1 Mn1 Ge1 90.0 57 49
Ge1 Mn1 Ge1 90.0 . 5
Ge1 Mn1 Ge1 90.0 57 5
Ge1 Mn1 Ge1 90.0 49 5
Ge1 Mn1 Ge1 90.0 . 53
Ge1 Mn1 Ge1 90.0 57 53
Ge1 Mn1 Ge1 90.0 49 53
Ge1 Mn1 Ge1 180.0 5 53
Ge1 Mn1 Ge1 90.0 . 9
Ge1 Mn1 Ge1 180.0 57 9
Ge1 Mn1 Ge1 90.0 49 9
Ge1 Mn1 Ge1 90.0 5 9
Ge1 Mn1 Ge1 90.0 53 9
Mn1 Ge1 Ga1 130.08(3) . 77
Mn1 Ge1 Ga1 130.08(3) . .
Ga1 Ge1 Ga1 65.51(4) 77 .
Mn1 Ge1 Ga1 130.08(3) . 29_544
Ga1 Ge1 Ga1 99.84(7) 77 29_544
Ga1 Ge1 Ga1 65.51(4) . 29_544
Mn1 Ge1 Ga1 130.08(3) . 49_655
Ga1 Ge1 Ga1 65.51(4) 77 49_655
Ga1 Ge1 Ga1 99.84(7) . 49_655
Ga1 Ge1 Ga1 65.51(4) 29_544 49_655
Mn1 Ge1 Y1 83.60(4) . 4
Ga1 Ge1 Y1 127.55(4) 77 4
Ga1 Ge1 Y1 127.55(4) . 4
Ga1 Ge1 Y1 62.229(11) 29_544 4
Ga1 Ge1 Y1 62.229(11) 49_655 4
Mn1 Ge1 Y1 83.60(4) . .
Ga1 Ge1 Y1 62.229(11) 77 .
Ga1 Ge1 Y1 62.229(11) . .
Ga1 Ge1 Y1 127.55(4) 29_544 .
Ga1 Ge1 Y1 127.55(4) 49_655 .
Y1 Ge1 Y1 167.21(8) 4 .
Mn1 Ge1 Y1 83.60(4) . 26_554
Ga1 Ge1 Y1 127.55(4) 77 26_554
Ga1 Ge1 Y1 62.229(11) . 26_554
Ga1 Ge1 Y1 62.229(11) 29_544 26_554
Ga1 Ge1 Y1 127.55(4) 49_655 26_554
Y1 Ge1 Y1 89.289(9) 4 26_554
Y1 Ge1 Y1 89.289(9) . 26_554
Mn1 Ge1 Y1 83.60(4) . 27_545
Ga1 Ge1 Y1 62.229(11) 77 27_545
Ga1 Ge1 Y1 127.55(4) . 27_545
Ga1 Ge1 Y1 127.55(4) 29_544 27_545
Ga1 Ge1 Y1 62.229(11) 49_655 27_545
Y1 Ge1 Y1 89.289(9) 4 27_545
Y1 Ge1 Y1 89.289(9) . 27_545
Y1 Ge1 Y1 167.21(8) 26_554 27_545
Ge1 Ga1 Ge1 80.16(7) 81 33_554
Ge1 Ga1 Ge1 125.84(4) 81 49_655
Ge1 Ga1 Ge1 125.84(4) 33_554 49_655
Ge1 Ga1 Ge1 125.84(4) 81 .
Ge1 Ga1 Ge1 125.84(4) 33_554 .
Ge1 Ga1 Ge1 80.16(7) 49_655 .
Ge1 Ga1 Y1 62.92(2) 81 28
Ge1 Ga1 Y1 117.08(2) 33_554 28
Ge1 Ga1 Y1 62.92(2) 49_655 28
Ge1 Ga1 Y1 117.08(2) . 28
Ge1 Ga1 Y1 117.08(2) 81 26_554
Ge1 Ga1 Y1 62.92(2) 33_554 26_554
Ge1 Ga1 Y1 117.08(2) 49_655 26_554
Ge1 Ga1 Y1 62.92(2) . 26_554
Y1 Ga1 Y1 180.0 28 26_554
Ge1 Ga1 Y1 62.92(2) 81 .
Ge1 Ga1 Y1 117.08(2) 33_554 .
Ge1 Ga1 Y1 117.08(2) 49_655 .
Ge1 Ga1 Y1 62.92(2) . .
Y1 Ga1 Y1 90.0 28 .
Y1 Ga1 Y1 90.0 26_554 .
Ge1 Ga1 Y1 117.08(2) 81 3_655
Ge1 Ga1 Y1 62.92(2) 33_554 3_655
Ge1 Ga1 Y1 62.92(2) 49_655 3_655
Ge1 Ga1 Y1 117.08(2) . 3_655
Y1 Ga1 Y1 90.0 28 3_655
Y1 Ga1 Y1 90.0 26_554 3_655
Y1 Ga1 Y1 180.0 . 3_655
Ga1 Y1 Ga1 180.0 81 9
Ga1 Y1 Ga1 60.0 81 .
Ga1 Y1 Ga1 120.0 9 .
Ga1 Y1 Ga1 120.0 81 77
Ga1 Y1 Ga1 60.0 9 77
Ga1 Y1 Ga1 60.0 . 77
Ga1 Y1 Ga1 60.0 81 5
Ga1 Y1 Ga1 120.0 9 5
Ga1 Y1 Ga1 120.0 . 5
Ga1 Y1 Ga1 180.0 77 5
Ga1 Y1 Ga1 120.0 81 73
Ga1 Y1 Ga1 60.0 9 73
Ga1 Y1 Ga1 180.0 . 73
Ga1 Y1 Ga1 120.0 77 73
Ga1 Y1 Ga1 60.0 5 73
Ga1 Y1 Ge1 90.0 81 .
Ga1 Y1 Ge1 90.0 9 .
Ga1 Y1 Ge1 54.85(3) . .
Ga1 Y1 Ge1 54.85(3) 77 .
Ga1 Y1 Ge1 125.15(3) 5 .
Ga1 Y1 Ge1 125.15(3) 73 .
Ga1 Y1 Ge1 54.85(3) 81 81
Ga1 Y1 Ge1 125.15(3) 9 81
Ga1 Y1 Ge1 54.85(3) . 81
Ga1 Y1 Ge1 90.0 77 81
Ga1 Y1 Ge1 90.0 5 81
Ga1 Y1 Ge1 125.15(3) 73 81
Ge1 Y1 Ge1 109.71(6) . 81
Ga1 Y1 Ge1 125.15(3) 81 9
Ga1 Y1 Ge1 54.85(3) 9 9
Ga1 Y1 Ge1 125.15(3) . 9
Ga1 Y1 Ge1 90.0 77 9
Ga1 Y1 Ge1 90.0 5 9
Ga1 Y1 Ge1 54.85(3) 73 9
Ge1 Y1 Ge1 70.29(6) . 9
Ge1 Y1 Ge1 180.0 81 9
Ga1 Y1 Ge1 125.15(3) 81 77
Ga1 Y1 Ge1 54.85(3) 9 77
Ga1 Y1 Ge1 90.0 . 77
Ga1 Y1 Ge1 54.85(3) 77 77
Ga1 Y1 Ge1 125.15(3) 5 77
Ga1 Y1 Ge1 90.0 73 77
Ge1 Y1 Ge1 109.71(6) . 77
Ge1 Y1 Ge1 70.29(6) 81 77
Ge1 Y1 Ge1 109.71(6) 9 77
Ga1 Y1 Ge1 54.85(3) 81 5
Ga1 Y1 Ge1 125.15(3) 9 5
Ga1 Y1 Ge1 90.0 . 5
Ga1 Y1 Ge1 125.15(3) 77 5
Ga1 Y1 Ge1 54.85(3) 5 5
Ga1 Y1 Ge1 90.0 73 5
Ge1 Y1 Ge1 70.29(6) . 5
Ge1 Y1 Ge1 109.71(6) 81 5
Ge1 Y1 Ge1 70.29(6) 9 5
Ge1 Y1 Ge1 180.0 77 5
Ga1 Y1 Ge1 90.0 81 73
Ga1 Y1 Ge1 90.0 9 73
Ga1 Y1 Ge1 125.15(3) . 73
Ga1 Y1 Ge1 125.15(3) 77 73
Ga1 Y1 Ge1 54.85(3) 5 73
Ga1 Y1 Ge1 54.85(3) 73 73
Ge1 Y1 Ge1 180.0 . 73
Ge1 Y1 Ge1 70.29(6) 81 73
Ge1 Y1 Ge1 109.71(6) 9 73
Ge1 Y1 Ge1 70.29(6) 77 73
Ge1 Y1 Ge1 109.71(6) 5 73
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Ge1 2.476(2) .
Mn1 Ge1 2.476(2) 57
Mn1 Ge1 2.476(2) 49
Mn1 Ge1 2.476(2) 5
Mn1 Ge1 2.476(2) 53
Mn1 Ge1 2.476(2) 9
Ge1 Ga1 2.7929(14) 77
Ge1 Ga1 2.7929(14) .
Ge1 Ga1 2.7929(14) 29_544
Ge1 Ga1 2.7929(14) 49_655
Ge1 Y1 3.0411(4) 4
Ge1 Y1 3.0411(4) .
Ge1 Y1 3.0411(4) 26_554
Ge1 Y1 3.0411(4) 27_545
Ga1 Ge1 2.7929(14) 81
Ga1 Ge1 2.7929(14) 33_554
Ga1 Ge1 2.7929(14) 49_655
Ga1 Y1 3.0222(4) 28
Ga1 Y1 3.0222(4) 26_554
Ga1 Y1 3.0222(4) .
Ga1 Y1 3.0222(4) 3_655
Y1 Ga1 3.0222(4) 81
Y1 Ga1 3.0222(4) 9
Y1 Ga1 3.0222(4) 77
Y1 Ga1 3.0222(4) 5
Y1 Ga1 3.0222(4) 73
Y1 Ge1 3.0411(4) 81
Y1 Ge1 3.0411(4) 9
Y1 Ge1 3.0411(4) 77
Y1 Ge1 3.0411(4) 5
Y1 Ge1 3.0411(4) 73
