#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000115.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_4000115
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm011624m
_journal_year                    2002
_chemical_formula_sum            'Ca Eu13 Mn Sb11'
_chemical_formula_weight         3409.75
_chemical_name_common            Eu₁₃CaMnSb₁₁
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000(8)
_cell_angle_beta                 90.0000(8)
_cell_angle_gamma                90.0000(8)
_cell_formula_units_Z            8
_cell_length_a                   17.2235(7)
_cell_length_b                   17.2235(7)
_cell_length_c                   22.6555(9)
_cell_measurement_reflns_used    5282
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.349
_cell_measurement_theta_min      4.734
_cell_volume                     6720.7(5)
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30806
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    33.012
_exptl_absorpt_correction_T_max  0.289
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.01 (Sheldrick, 2000)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             11400
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0724P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                2371
_reflns_number_total             2802
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'I 41/acd'
_cod_database_code               4000115
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'
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 0.13362(4) 0.38362(4) 0.1250 0.00668(17) Uani 1 2 d S . .
Sb2 Sb 0.00429(4) 0.11107(4) 0.81215(3) 0.00744(14) Uani 1 1 d . . .
Sb3 Sb 0.86796(4) 0.97407(4) 0.95308(3) 0.00903(15) Uani 1 1 d . . .
Sb4 Sb 0.0000 0.2500 0.1250 0.0106(2) Uani 1 4 d S . .
Mn Mn 0.0000 0.2500 0.8750 0.0064(5) Uiso 1 4 d S . .
Eu1 Eu -0.04315(3) -0.07306(3) 0.82775(2) 0.00722(15) Uiso 0.858(3) 1 d P . .
Ca1 Ca -0.04315(3) -0.07306(3) 0.82775(2) 0.00722(15) Uiso 0.142(3) 1 d P . .
Eu2 Eu -0.02124(3) 0.12406(3) 0.00104(2) 0.00863(14) Uiso 0.955(3) 1 d P . .
Ca2 Ca -0.02124(3) 0.12406(3) 0.00104(2) 0.00863(14) Uiso 0.045(3) 1 d P . .
Eu3 Eu 0.35632(5) 0.0000 0.2500 0.0069(2) Uiso 0.788(4) 2 d SP . .
Ca3 Ca 0.35632(5) 0.0000 0.2500 0.0069(2) Uiso 0.212(4) 2 d SP . .
Eu4 Eu 0.18032(3) 0.40910(3) 0.84300(2) 0.00905(15) Uiso 0.925(3) 1 d P . .
Ca4 Ca 0.18032(3) 0.40910(3) 0.84300(2) 0.00905(15) Uiso 0.075(3) 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.0062(2) 0.0062(2) 0.0076(4) -0.0006(2) 0.0006(2) -0.0003(3)
Sb2 0.0067(3) 0.0063(3) 0.0093(3) -0.0011(2) 0.0004(2) -0.00053(19)
Sb3 0.0120(3) 0.0070(3) 0.0081(3) -0.0003(2) 0.0013(2) 0.0023(2)
Sb4 0.0124(4) 0.0124(4) 0.0070(5) 0.000 0.000 0.0079(5)
