#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/98/4339855.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_4339855
loop_
_publ_author_name
'Ge, Ming-Hui'
'Corbett, John D.'
_publ_section_title
;
 Synthesis, structure, and bonding of Eu3Bi(Sn,Bi)4. A rare
 inverse-Cr5B3-type structure with a new tin/bismuth network.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6864
_journal_page_last               6870
_journal_paper_doi               10.1021/ic070281c
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Bi1.6 Eu3 Sn3.4'
_chemical_formula_weight         1193.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_sites_solution_hydrogens   geom
_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            8
_cell_length_a                   8.8255(12)
_cell_length_b                   8.8255(12)
_cell_length_c                   12.564(3)
_cell_measurement_temperature    293(2)
_cell_volume                     978.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1990
_diffrn_reflns_theta_full        23.18
_diffrn_reflns_theta_max         23.18
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    55.905
_exptl_crystal_density_diffrn    8.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1966
_refine_diff_density_max         41.691
_refine_diff_density_min         -48.613
_refine_diff_density_rms         4.248
_refine_ls_extinction_coef       0.0002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.496
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.496
_refine_ls_R_factor_all          0.2584
_refine_ls_R_factor_gt           0.2584
_refine_ls_shift/su_max          4.979
_refine_ls_shift/su_mean         1.191
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1359P)²+2415.6033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5202
_refine_ls_wR_factor_ref         0.5202
_reflns_number_gt                202
_reflns_number_total             202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070281c-file001.cif
_cod_data_source_block           Eu3Sn3.4Bi1.6
_cod_original_formula_sum        'Bi1.60 Eu3.00 Sn3.40'
_cod_database_code               4339855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+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'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+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'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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
Eu1 Eu 0.3399(11) 0.8399(11) 0.0000 0.000(5) Uiso 1 4 d S
Sn1 Sn 0.1442(10) 0.6442(10) 0.1868(11) 0.000(5) Uiso 1 2 d S
Q1 Sn 0.0000 0.0000 0.0000 0.000(5) Uiso 2.00 8 d SP
Q2 Bi 0.0000 0.0000 0.2500 0.041(5) Uiso 2.00 8 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 Q1 3.316(5) 1_565
Eu1 Q1 3.316(5) 13_554
Eu1 Sn1 3.387(17) 18
Eu1 Sn1 3.387(17) .
Eu1 Sn1 3.569(14) 3_665
Eu1 Sn1 3.569(14) 4_565
Eu1 Sn1 3.569(14) 20_665
Eu1 Sn1 3.569(14) 19_565
Eu1 Eu1 4.00(3) 17_675
Sn1 Sn1 3.00(2) 28
Sn1 Sn1 3.00(2) 27_455
Sn1 Sn1 3.08(3) 25_565
Sn1 Q2 3.480(6) 1_565
Sn1 Q2 3.480(6) 25
Sn1 Eu1 3.569(14) 3_655
Sn1 Eu1 3.569(14) 19_465
Q1 Q2 3.1410(6) 17
Q1 Q2 3.1410(6) .
Q1 Eu1 3.316(5) 3_655
Q1 Eu1 3.316(5) 19_455
Q1 Eu1 3.316(5) 17_565
Q1 Eu1 3.316(5) 1_545
Q2 Q1 3.1410(6) 5
Q2 Sn1 3.480(6) 4_455
Q2 Sn1 3.480(6) 27_455
Q2 Sn1 3.480(6) 3_655
Q2 Sn1 3.480(6) 28_545
Q2 Sn1 3.480(6) 1_545
Q2 Sn1 3.480(6) 25
Q2 Sn1 3.480(6) 2_565
Q2 Sn1 3.480(6) 26_445
