#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/12/4001253.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_4001253
loop_
_publ_author_name
'Mathieu, Josiah'
'Achey, Randall'
'Park, Ju-Hyun'
'Purcell, Kenneth M.'
'Tozer, Stanley W.'
'Latturner, Susan E.'
_publ_section_title
;
 Flux Growth and Electronic Properties of Ba2In5Pn5(Pn = P, As): Zintl
 Phases Exhibiting Metallic Behavior
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5675
_journal_paper_doi               10.1021/cm8015353
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'As5 Ba2 In5'
_chemical_formula_weight         1223.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   17.4609(15)
_cell_length_b                   4.2905(4)
_cell_length_c                   17.9614(15)
_cell_measurement_reflns_used    17871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.63
_cell_volume                     1345.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17871
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    26.323
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via SADABS (Bruker, 2000)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.385
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.467
_refine_ls_extinction_coef       0.00034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.347
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0390
_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)+(0.0169P)²+35.4109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                1847
_reflns_number_total             1894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8015353_si_002.cif
_cod_data_source_block           jm174cg
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4001253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-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
Ba1 Ba 0.02046(4) 0.2500 0.62073(4) 0.01155(17) Uani 1 2 d S
Ba2 Ba 0.04258(5) 0.2500 0.13045(4) 0.01495(18) Uani 1 2 d S
In1 In 0.15773(5) 0.2500 0.81209(5) 0.0127(2) Uani 1 2 d S
In2 In 0.31191(5) 0.2500 0.77898(5) 0.0125(2) Uani 1 2 d S
In3 In 0.17319(5) 0.2500 0.44182(5) 0.0129(2) Uani 1 2 d S
In4 In 0.32928(5) 0.2500 0.47149(5) 0.0132(2) Uani 1 2 d S
In5 In 0.28915(5) 0.2500 0.12686(4) 0.00943(18) Uani 1 2 d S
As1 As 0.10370(7) 0.2500 0.30931(7) 0.0104(3) Uani 1 2 d S
As2 As 0.38575(7) 0.2500 0.01156(7) 0.0092(2) Uani 1 2 d S
As3 As 0.39297(7) 0.2500 0.23718(7) 0.0103(3) Uani 1 2 d S
As4 As 0.58216(7) 0.2500 0.55705(7) 0.0101(3) Uani 1 2 d S
As5 As 0.30407(7) 0.2500 0.62603(6) 0.0088(2) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
As1 Ba1 As1 81.14(3) 5_556 5_566
As1 Ba1 As2 97.37(2) 5_556 2
As1 Ba1 As2 164.74(4) 5_566 2
As1 Ba1 As2 164.74(4) 5_556 2_565
As1 Ba1 As2 97.37(2) 5_566 2_565
As2 Ba1 As2 80.04(3) 2 2_565
As1 Ba1 As2 78.95(3) 5_556 6_556
As1 Ba1 As2 78.95(3) 5_566 6_556
As2 Ba1 As2 85.85(3) 2 6_556
As2 Ba1 As2 85.85(3) 2_565 6_556
As1 Ba1 As3 118.32(3) 5_556 2_565
As1 Ba1 As3 69.08(3) 5_566 2_565
As2 Ba1 As3 123.80(4) 2 2_565
As2 Ba1 As3 74.58(3) 2_565 2_565
As2 Ba1 As3 139.448(17) 6_556 2_565
As1 Ba1 As3 69.08(3) 5_556 2
As1 Ba1 As3 118.32(3) 5_566 2
As2 Ba1 As3 74.58(3) 2 2
As2 Ba1 As3 123.80(4) 2_565 2
As2 Ba1 As3 139.448(17) 6_556 2
As3 Ba1 As3 79.47(3) 2_565 2
As1 Ba1 In5 153.37(3) 5_556 2_565
As1 Ba1 In5 100.89(2) 5_566 2_565
As2 Ba1 In5 87.28(3) 2 2_565
As2 Ba1 In5 41.88(2) 2_565 2_565
As2 Ba1 In5 127.64(2) 6_556 2_565
As3 Ba1 In5 42.09(2) 2_565 2_565
As3 Ba1 In5 87.18(3) 2 2_565
As1 Ba1 In5 100.89(2) 5_556 2
As1 Ba1 In5 153.37(3) 5_566 2
As2 Ba1 In5 41.88(2) 2 2
As2 Ba1 In5 87.28(3) 2_565 2
As2 Ba1 In5 127.64(2) 6_556 2
As3 Ba1 In5 87.18(3) 2_565 2
As3 Ba1 In5 42.09(2) 2 2
In5 Ba1 In5 65.640(19) 2_565 2
As1 Ba1 In2 40.713(17) 5_556 6_557
As1 Ba1 In2 40.713(17) 5_566 6_557
As2 Ba1 In2 134.48(2) 2 6_557
As2 Ba1 In2 134.48(2) 2_565 6_557
As2 Ba1 In2 71.61(3) 6_556 6_557
As3 Ba1 In2 97.32(3) 2_565 6_557
As3 Ba1 In2 97.32(3) 2 6_557
In5 Ba1 In2 137.775(18) 2_565 6_557
In5 Ba1 In2 137.775(18) 2 6_557
As1 Ba1 Ba1 49.432(16) 5_556 1_545
As1 Ba1 Ba1 130.568(16) 5_566 1_545
As2 Ba1 Ba1 49.979(16) 2 1_545
As2 Ba1 Ba1 130.021(16) 2_565 1_545
As2 Ba1 Ba1 90.0 6_556 1_545
As3 Ba1 Ba1 129.737(16) 2_565 1_545
As3 Ba1 Ba1 50.262(16) 2 1_545
In5 Ba1 Ba1 122.820(9) 2_565 1_545
In5 Ba1 Ba1 57.180(9) 2 1_545
In2 Ba1 Ba1 90.0 6_557 1_545
As1 Ba1 Ba1 130.568(16) 5_556 1_565
As1 Ba1 Ba1 49.432(16) 5_566 1_565
As2 Ba1 Ba1 130.021(16) 2 1_565
As2 Ba1 Ba1 49.979(16) 2_565 1_565
As2 Ba1 Ba1 90.0 6_556 1_565
As3 Ba1 Ba1 50.262(16) 2_565 1_565
As3 Ba1 Ba1 129.737(16) 2 1_565
In5 Ba1 Ba1 57.180(9) 2_565 1_565
In5 Ba1 Ba1 122.820(9) 2 1_565
In2 Ba1 Ba1 90.0 6_557 1_565
Ba1 Ba1 Ba1 180.00(4) 1_545 1_565
As4 Ba2 As4 80.23(3) 2_554 2_564
As4 Ba2 As1 125.59(3) 2_554 .
As4 Ba2 As1 125.59(3) 2_564 .
As4 Ba2 As5 154.69(4) 2_554 2_564
As4 Ba2 As5 95.65(2) 2_564 2_564
As1 Ba2 As5 77.06(3) . 2_564
As4 Ba2 As5 95.65(2) 2_554 2_554
As4 Ba2 As5 154.69(4) 2_564 2_554
As1 Ba2 As5 77.06(3) . 2_554
As5 Ba2 As5 77.38(3) 2_564 2_554
As4 Ba2 As4 75.14(3) 2_554 6_556
As4 Ba2 As4 75.14(3) 2_564 6_556
As1 Ba2 As4 150.03(4) . 6_556
As5 Ba2 As4 79.66(3) 2_564 6_556
As5 Ba2 As4 79.66(3) 2_554 6_556
As4 Ba2 As3 77.45(3) 2_554 6_556
As4 Ba2 As3 77.45(3) 2_564 6_556
As1 Ba2 As3 66.07(3) . 6_556
As5 Ba2 As3 126.34(3) 2_564 6_556
As5 Ba2 As3 126.34(3) 2_554 6_556
As4 Ba2 As3 143.90(4) 6_556 6_556
As4 Ba2 Ba2 49.884(16) 2_554 1_545
As4 Ba2 Ba2 130.116(16) 2_564 1_545
As1 Ba2 Ba2 90.0 . 1_545
As5 Ba2 Ba2 128.689(15) 2_564 1_545
As5 Ba2 Ba2 51.310(15) 2_554 1_545
As4 Ba2 Ba2 90.0 6_556 1_545
As3 Ba2 Ba2 90.0 6_556 1_545
As4 Ba2 Ba2 130.116(16) 2_554 1_565
As4 Ba2 Ba2 49.884(16) 2_564 1_565
As1 Ba2 Ba2 90.0 . 1_565
As5 Ba2 Ba2 51.310(15) 2_564 1_565
As5 Ba2 Ba2 128.689(15) 2_554 1_565
As4 Ba2 Ba2 90.0 6_556 1_565
As3 Ba2 Ba2 90.0 6_556 1_565
Ba2 Ba2 Ba2 180.0 1_545 1_565
As3 In1 As3 106.20(5) 2 2_565
As3 In1 As4 106.01(4) 2 6_557
As3 In1 As4 106.01(4) 2_565 6_557
As3 In1 In2 102.36(4) 2 .
As3 In1 In2 102.36(4) 2_565 .
As4 In1 In2 131.77(5) 6_557 .
As1 In2 As1 107.57(5) 2_565 2
As1 In2 As5 103.43(4) 2_565 .
As1 In2 As5 103.43(4) 2 .
As1 In2 In1 119.80(3) 2_565 .
As1 In2 In1 119.80(3) 2 .
As5 In2 In1 99.60(4) . .
As1 In2 Ba1 54.02(3) 2_565 6_657
As1 In2 Ba1 54.02(3) 2 6_657
As5 In2 Ba1 119.17(4) . 6_657
In1 In2 Ba1 141.22(4) . 6_657
As1 In3 As2 103.96(4) . 2_565
As1 In3 As2 103.96(4) . 2
As2 In3 As2 105.84(5) 2_565 2
As1 In3 In4 128.08(5) . .
As2 In3 In4 106.63(3) 2_565 .
As2 In3 In4 106.63(3) 2 .
As4 In4 As4 105.58(5) 5_666 5_656
As4 In4 In3 121.79(3) 5_666 .
As4 In4 In3 121.79(3) 5_656 .
As4 In4 As5 106.13(4) 5_666 .
As4 In4 As5 106.13(4) 5_656 .
In3 In4 As5 92.05(4) . .
As2 In5 As3 98.38(5) . .
As2 In5 As5 112.18(3) . 2_554
As3 In5 As5 114.33(3) . 2_554
As2 In5 As5 112.18(3) . 2_564
As3 In5 As5 114.33(3) . 2_564
As5 In5 As5 105.62(5) 2_554 2_564
As2 In5 Ba1 56.50(3) . 2_564
As3 In5 Ba1 56.88(3) . 2_564
As5 In5 Ba1 159.94(3) 2_554 2_564
As5 In5 Ba1 94.34(2) 2_564 2_564
As2 In5 Ba1 56.50(3) . 2_554
As3 In5 Ba1 56.88(3) . 2_554
As5 In5 Ba1 94.34(2) 2_554 2_554
As5 In5 Ba1 159.94(3) 2_564 2_554
Ba1 In5 Ba1 65.641(19) 2_564 2_554
In2 As1 In2 107.57(5) 2_564 2_554
In2 As1 In3 86.03(4) 2_564 .
In2 As1 In3 86.03(4) 2_554 .
In2 As1 Ba1 165.23(4) 2_564 5_556
In2 As1 Ba1 85.27(2) 2_554 5_556
In3 As1 Ba1 87.66(3) . 5_556
In2 As1 Ba1 85.27(2) 2_564 5_566
In2 As1 Ba1 165.23(4) 2_554 5_566
In3 As1 Ba1 87.66(3) . 5_566
Ba1 As1 Ba1 81.14(3) 5_556 5_566
In2 As1 Ba2 88.87(4) 2_564 .
In2 As1 Ba2 88.87(4) 2_554 .
In3 As1 Ba2 171.36(5) . .
Ba1 As1 Ba2 98.88(3) 5_556 .
Ba1 As1 Ba2 98.88(3) 5_566 .
In5 As2 In3 96.86(4) . 2_554
In5 As2 In3 96.86(4) . 2_564
In3 As2 In3 105.84(5) 2_554 2_564
In5 As2 Ba1 81.62(3) . 2_564
In3 As2 Ba1 167.10(4) 2_554 2_564
In3 As2 Ba1 87.06(2) 2_564 2_564
In5 As2 Ba1 81.62(3) . 2_554
In3 As2 Ba1 87.06(2) 2_554 2_554
In3 As2 Ba1 167.10(4) 2_564 2_554
Ba1 As2 Ba1 80.04(3) 2_564 2_554
In5 As2 Ba1 174.46(5) . 6_656
In3 As2 Ba1 86.46(3) 2_554 6_656
In3 As2 Ba1 86.46(3) 2_564 6_656
Ba1 As2 Ba1 94.15(3) 2_564 6_656
Ba1 As2 Ba1 94.15(3) 2_554 6_656
In1 As3 In1 106.20(5) 2_564 2_554
In1 As3 In5 98.47(4) 2_564 .
In1 As3 In5 98.47(4) 2_554 .
In1 As3 Ba1 166.53(4) 2_564 2_554
In1 As3 Ba1 87.137(19) 2_554 2_554
In5 As3 Ba1 81.03(3) . 2_554
In1 As3 Ba1 87.14(2) 2_564 2_564
In1 As3 Ba1 166.53(4) 2_554 2_564
In5 As3 Ba1 81.03(3) . 2_564
Ba1 As3 Ba1 79.47(3) 2_554 2_564
In1 As3 Ba2 84.63(3) 2_564 6_656
In1 As3 Ba2 84.63(3) 2_554 6_656
In5 As3 Ba2 174.76(5) . 6_656
Ba1 As3 Ba2 94.96(3) 2_554 6_656
Ba1 As3 Ba2 94.96(3) 2_564 6_656
In4 As4 In4 105.57(5) 5_666 5_656
In4 As4 In1 83.39(4) 5_666 6_657
In4 As4 In1 83.39(4) 5_656 6_657
In4 As4 Ba2 164.60(4) 5_666 2
In4 As4 Ba2 86.43(2) 5_656 2
In1 As4 Ba2 88.57(3) 6_657 2
In4 As4 Ba2 86.43(2) 5_666 2_565
In4 As4 Ba2 164.60(4) 5_656 2_565
In1 As4 Ba2 88.57(3) 6_657 2_565
Ba2 As4 Ba2 80.23(3) 2 2_565
In4 As4 Ba2 85.93(3) 5_666 6_656
In4 As4 Ba2 85.93(3) 5_656 6_656
In1 As4 Ba2 162.29(5) 6_657 6_656
Ba2 As4 Ba2 104.86(3) 2 6_656
Ba2 As4 Ba2 104.86(3) 2_565 6_656
In5 As5 In5 105.62(5) 2 2_565
In5 As5 In2 91.41(4) 2 .
In5 As5 In2 91.41(4) 2_565 .
In5 As5 In4 95.75(4) 2 .
In5 As5 In4 95.75(3) 2_565 .
In2 As5 In4 168.14(6) . .
In5 As5 Ba2 165.80(4) 2 2_565
In5 As5 Ba2 88.48(2) 2_565 2_565
In2 As5 Ba2 86.45(3) . 2_565
In4 As5 Ba2 84.30(3) . 2_565
In5 As5 Ba2 88.48(2) 2 2
In5 As5 Ba2 165.80(4) 2_565 2
In2 As5 Ba2 86.45(3) . 2
In4 As5 Ba2 84.30(3) . 2
Ba2 As5 Ba2 77.38(3) 2_565 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 As1 3.2986(11) 5_556
Ba1 As1 3.2986(11) 5_566
Ba1 As2 3.3360(11) 2
Ba1 As2 3.3360(11) 2_565
Ba1 As2 3.3435(14) 6_556
Ba1 As3 3.3558(11) 2_565
Ba1 As3 3.3558(11) 2
Ba1 In5 3.9580(10) 2_565
Ba1 In5 3.9580(10) 2
Ba1 In2 4.0626(12) 6_557
Ba1 Ba1 4.2905(4) 1_545
Ba1 Ba1 4.2905(4) 1_565
Ba2 As4 3.3294(11) 2_554
Ba2 As4 3.3294(11) 2_564
Ba2 As1 3.3852(15) .
Ba2 As5 3.4318(11) 2_564
Ba2 As5 3.4318(11) 2_554
Ba2 As4 3.4380(15) 6_556
Ba2 As3 3.5323(15) 6_556
Ba2 Ba2 4.2905(4) 1_545
Ba2 Ba2 4.2905(4) 1_565
In1 As3 2.6826(9) 2
In1 As3 2.6826(9) 2_565
In1 As4 2.6954(15) 6_557
In1 In2 2.7571(13) .
In2 As1 2.6590(9) 2_565
In2 As1 2.6590(9) 2
In2 As5 2.7506(15) .
In2 Ba1 4.0626(12) 6_657
In3 As1 2.6714(15) .
In3 As2 2.6890(9) 2_565
In3 As2 2.6890(9) 2
In3 In4 2.7771(13) .
In4 As4 2.6937(9) 5_666
In4 As4 2.6937(9) 5_656
In4 As5 2.8105(15) .
In5 As2 2.6709(14) .
In5 As3 2.6858(15) .
In5 As5 2.6929(9) 2_554
In5 As5 2.6929(9) 2_564
In5 Ba1 3.9580(10) 2_564
In5 Ba1 3.9580(10) 2_554
As1 In2 2.6590(9) 2_564
As1 In2 2.6590(9) 2_554
As1 Ba1 3.2986(11) 5_556
As1 Ba1 3.2986(11) 5_566
As2 In3 2.6889(9) 2_554
As2 In3 2.6889(9) 2_564
As2 Ba1 3.3360(11) 2_564
As2 Ba1 3.3360(11) 2_554
As2 Ba1 3.3435(14) 6_656
As3 In1 2.6826(9) 2_564
As3 In1 2.6826(9) 2_554
As3 Ba1 3.3558(11) 2_554
As3 Ba1 3.3558(11) 2_564
As3 Ba2 3.5323(15) 6_656
As4 In4 2.6937(9) 5_666
As4 In4 2.6937(9) 5_656
As4 In1 2.6954(15) 6_657
As4 Ba2 3.3293(11) 2
As4 Ba2 3.3293(11) 2_565
As4 Ba2 3.4380(15) 6_656
As5 In5 2.6929(9) 2
As5 In5 2.6929(9) 2_565
As5 Ba2 3.4319(11) 2_565
As5 Ba2 3.4319(11) 2
