#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000186.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_4000186
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020065w
_journal_year                    2002
_chemical_formula_sum            'Ca5 Eu9 Mn Sb11'
_chemical_formula_weight         2962.23
_chemical_name_common            Ca₅Eu₉MnSB₁₁
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            8
_cell_length_a                   17.0832(8)
_cell_length_b                   17.0832(8)
_cell_length_c                   22.4131(10)
_cell_measurement_reflns_used    4783
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.500
_cell_measurement_theta_min      3.373
_cell_volume                     6540.9(5)
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29992
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    27.016
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.01 (Sheldrick, 2000)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.016
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             10024
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                1937
_reflns_number_total             2719
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'I 41/acd'
_cod_database_code               4000186
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 0.13439(4) 0.38439(4) 0.1250 0.00955(18) Uani 1 2 d S . .
Sb2 Sb 0.00502(4) 0.10957(4) 0.81214(3) 0.00996(14) Uani 1 1 d . . .
Sb3 Sb 0.86735(4) 0.97325(4) 0.95293(3) 0.01378(16) Uani 1 1 d . . .
Sb4 Sb 0.0000 0.2500 0.1250 0.0128(3) Uani 1 4 d S . .
Mn Mn 0.0000 0.2500 0.8750 0.0086(5) Uiso 1 4 d S . .
Eu1 Eu -0.04273(5) -0.07333(5) 0.82741(4) 0.0104(2) Uiso 0.472(3) 1 d P . .
Ca1 Ca -0.04273(5) -0.07333(5) 0.82741(4) 0.0104(2) Uiso 0.528(3) 1 d P . .
Eu2 Eu -0.02119(3) 0.12373(4) 0.00051(3) 0.01183(16) Uiso 0.845(3) 1 d P . .
Ca2 Ca -0.02119(3) 0.12373(4) 0.00051(3) 0.01183(16) Uiso 0.155(3) 1 d P . .
Eu3 Eu 0.35579(8) 0.0000 0.2500 0.0087(4) Uiso 0.325(4) 2 d SP . .
Ca3 Ca 0.35579(8) 0.0000 0.2500 0.0087(4) Uiso 0.675(4) 2 d SP . .
Eu4 Eu 0.17992(4) 0.41021(4) 0.84270(3) 0.01203(18) Uiso 0.684(3) 1 d P . .
Ca4 Ca 0.17992(4) 0.41021(4) 0.84270(3) 0.01203(18) Uiso 0.316(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 0.0079(2) 0.0079(2) 0.0128(4) -0.0008(2) 0.0008(2) -0.0001(3)
Sb2 0.0080(3) 0.0083(3) 0.0136(3) -0.0016(2) 0.0006(2) -0.0007(2)
Sb3 0.0171(3) 0.0093(3) 0.0149(3) 0.0006(2) 0.0043(3) 0.0032(2)
Sb4 0.0139(4) 0.0139(4) 0.0106(6) 0.000 0.000 0.0077(5)
