#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000152.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_4000152
_journal_name_full 'Chemistry of Materials'
_journal_year    2002
_chemical_name_common             Eu13YbMnSb11
_chemical_formula_sum     'Eu13 Yb Mn Sb11'
_chemical_formula_weight          3542.71
_symmetry_cell_setting            tetragonal
_symmetry_space_group_name_H-M    'I 41/acd'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-y+1/4, x+3/4, z+1/4'
 'y+1/4, -x+1/4, z+3/4'
 '-x+1/2, y, -z'
 'x, -y, -z+1/2'
 'y+1/4, x+3/4, -z+3/4'
 '-y+1/4, -x+1/4, -z+1/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-y+3/4, x+5/4, z+3/4'
 'y+3/4, -x+3/4, z+5/4'
 '-x+1, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z+1'
 'y+3/4, x+5/4, -z+5/4'
 '-y+3/4, -x+3/4, -z+3/4'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'y-1/4, -x-3/4, -z-1/4'
 '-y-1/4, x-1/4, -z-3/4'
 'x-1/2, -y, z'
 '-x, y, z-1/2'
 '-y-1/4, -x-3/4, z-3/4'
 'y-1/4, x-1/4, z-1/4'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, y+1/2, -z'
 'y+1/4, -x-1/4, -z+1/4'
 '-y+1/4, x+1/4, -z-1/4'
 'x, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, z'
 '-y+1/4, -x-1/4, z-1/4'
 'y+1/4, x+1/4, z+1/4'
_cell_length_a                    17.2800(7)
_cell_length_b                    17.2800(7)
_cell_length_c                    22.7330(8)
_cell_angle_alpha                 90.0000(8)
_cell_angle_beta                  90.0000(9)
_cell_angle_gamma                 90.0000(9)
_cell_volume                      6788.0(5)
_cell_formula_units_Z             8
_cell_measurement_temperature     90(2)
_cell_measurement_reflns_used     4398
_cell_measurement_theta_min       4.718
_cell_measurement_theta_max       31.783
_exptl_crystal_description        needle
_exptl_crystal_colour             silver
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     6.933
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              11800
_exptl_absorpt_coefficient_mu     35.255
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.1054
_exptl_absorpt_correction_T_max   0.3329
_exptl_absorpt_process_details    'SADABS 2.01 (Sheldrick, 2000)'
_diffrn_ambient_temperature       90(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'normal-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker SMART 1000'
_diffrn_measurement_method        \w
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          '50 frames remeasured'
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         <0.1
_diffrn_reflns_number             30993
_diffrn_reflns_av_R_equivalents   0.0714
_diffrn_reflns_av_sigmaI/netI     0.0339
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -32
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          2.36
_diffrn_reflns_theta_max          31.49
_reflns_number_total              2790
_reflns_number_gt                 2307
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          2790
_refine_ls_number_parameters      50
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.0501
_refine_ls_R_factor_gt            0.0383
_refine_ls_wR_factor_ref          0.1050
_refine_ls_wR_factor_gt           0.1005
_refine_ls_goodness_of_fit_ref    1.002
_refine_ls_restrained_S_all       1.001
_refine_ls_shift/su_max           0.872
_refine_ls_shift/su_mean          0.048
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
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Sb1 Sb 0.13308(4) 0.38308(4) 0.1250 0.00608(18) Uani 1 2 d S . .
Sb2 Sb 0.00364(4) 0.11179(4) 0.81214(3) 0.00553(14) Uani 1 1 d . . .
Sb3 Sb 0.86845(4) 0.97445(4) 0.95301(3) 0.00741(14) Uani 1 1 d . . .
Sb4 Sb 0.0000 0.2500 0.1250 0.0082(2) Uani 1 4 d S . .
Mn Mn 0.0000 0.2500 0.8750 0.0051(5) Uiso 1 4 d S . .
Eu1 Eu -0.04333(3) -0.07293(3) 0.82792(2) 0.00727(12) Uiso 0.863(4) 1 d P . .
Yb1 Yb -0.04333(3) -0.07293(3) 0.82792(2) 0.00727(12) Uiso 0.137(4) 1 d P . .
Eu2 Eu -0.02097(3) 0.12442(3) 0.00098(2) 0.00859(12) Uiso 0.966(4) 1 d P . .
Yb2 Yb -0.02097(3) 0.12442(3) 0.00098(2) 0.00859(12) Uiso 0.034(4) 1 d P . .
Eu3 Eu 0.35682(4) 0.0000 0.2500 0.00614(15) Uiso 0.832(7) 2 d SP . .
Yb3 Yb 0.35682(4) 0.0000 0.2500 0.00614(15) Uiso 0.168(7) 2 d SP . .
Eu4 Eu 0.18075(3) 0.40838(3) 0.84302(2) 0.00827(12) Uiso 0.978(4) 1 d P . .
Yb4 Yb 0.18075(3) 0.40838(3) 0.84302(2) 0.00827(12) Uiso 0.022(4) 1 d P . .