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#$Date: 2016-08-07 12:09:56 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039848.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_7039848
loop_
_publ_author_name
'Yin, Wenlong'
'Iyer, Abishek K.'
'Lin, Xinsong'
'Li, Chao'
'Yao, Jiyong'
'Mar, Arthur'
_publ_section_title
;
 Quaternary chalcogenides BaRE2In2Ch7 (RE = La-Nd; Ch = S, Se) containing
 InCh5 trigonal bipyramids.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12329
_journal_page_last               12337
_journal_paper_doi               10.1039/c6dt02385a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_structural     'Ba Ce2 In2 Se7'
_chemical_formula_sum            'Ba Ce2 In2 Se7'
_chemical_formula_weight         1199.94
_chemical_name_common            'barium cerium indium selenide (1/2/2/7)'
_chemical_name_systematic        'barium cerium indium selenide (1/2/2/7)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1364(7)
_cell_length_b                   12.8927(8)
_cell_length_c                   4.1741(3)
_cell_measurement_reflns_used    3321
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.30
_cell_volume                     653.13(7)
_computing_cell_refinement       'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.34A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9158
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.250
_diffrn_reflns_theta_min         2.305
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    32.729
_exptl_absorpt_correction_T_max  0.377
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.102
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.787
_refine_diff_density_min         -2.328
_refine_diff_density_rms         0.369
_refine_ls_extinction_coef       0.00141(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0211P)²+1.8173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1195
_reflns_number_total             1403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02385a2.cif
_cod_data_source_block           pbam
_cod_depositor_comments
'Adding full bibliography for 7039846--7039853.cif.'
_cod_database_code               7039848
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.248
_shelx_estimated_absorpt_t_max   0.340
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ba Ba 0.0000 0.5000 0.5000 0.01983(14) Uani 1 4 d S T P
Ce Ce 0.11734(3) 0.14183(3) 0.5000 0.01350(10) Uani 1 2 d S T P
In In 0.28480(4) 0.37729(4) 0.0000 0.01579(11) Uani 1 2 d S T P
Se1 Se 0.35925(6) 0.28261(5) 0.5000 0.01563(14) Uani 1 2 d S T P
Se2 Se 0.07923(5) 0.30446(5) 0.0000 0.01393(14) Uani 1 2 d S T P
Se3 Se 0.28731(5) 0.06478(5) 0.0000 0.01417(14) Uani 1 2 d S T P
Se4 Se 0.0000 0.0000 0.0000 0.01467(18) Uani 1 4 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 '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'
Ce Ce -0.2486 2.6331 '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
Se2 Ba Se2 180.00(2) . 5_566
Se2 Ba Se2 104.556(14) . 5_565
Se2 Ba Se2 75.444(14) 5_566 5_565
Se2 Ba Se2 75.444(14) . 1_556
Se2 Ba Se2 104.556(14) 5_566 1_556
Se2 Ba Se2 180.0 5_565 1_556
Se2 Ba Se3 70.074(14) . 7_565
Se2 Ba Se3 109.925(14) 5_566 7_565
Se2 Ba Se3 66.090(14) 5_565 7_565
Se2 Ba Se3 113.910(15) 1_556 7_565
Se2 Ba Se3 109.926(14) . 3_556
Se2 Ba Se3 70.075(14) 5_566 3_556
Se2 Ba Se3 113.910(15) 5_565 3_556
Se2 Ba Se3 66.090(15) 1_556 3_556
Se3 Ba Se3 180.0 7_565 3_556
Se2 Ba Se3 113.910(15) . 7_566
Se2 Ba Se3 66.090(15) 5_566 7_566
Se2 Ba Se3 109.925(14) 5_565 7_566
Se2 Ba Se3 70.075(14) 1_556 7_566
Se3 Ba Se3 75.139(14) 7_565 7_566
Se3 Ba Se3 104.861(14) 3_556 7_566
Se2 Ba Se3 66.090(14) . 3
Se2 Ba Se3 113.910(14) 5_566 3
Se2 Ba Se3 70.075(14) 5_565 3
Se2 Ba Se3 109.925(14) 1_556 3
Se3 Ba Se3 104.861(14) 7_565 3
Se3 Ba Se3 75.139(14) 3_556 3
Se3 Ba Se3 180.0 7_566 3
Se2 Ba Ba 52.278(7) . 1_554
Se2 Ba Ba 127.722(7) 5_566 1_554
Se2 Ba Ba 52.278(7) 5_565 1_554
Se2 Ba Ba 127.722(7) 1_556 1_554
Se3 Ba Ba 52.430(7) 7_565 1_554
Se3 Ba Ba 127.570(7) 3_556 1_554
Se3 Ba Ba 127.569(7) 7_566 1_554
Se3 Ba Ba 52.431(7) 3 1_554
Se2 Ba Ba 127.722(7) . 1_556
Se2 Ba Ba 52.278(7) 5_566 1_556
Se2 Ba Ba 127.722(7) 5_565 1_556
Se2 Ba Ba 52.278(7) 1_556 1_556
Se3 Ba Ba 127.570(7) 7_565 1_556
Se3 Ba Ba 52.430(7) 3_556 1_556
Se3 Ba Ba 52.431(7) 7_566 1_556
Se3 Ba Ba 127.569(7) 3 1_556
Ba Ba Ba 180.0 1_554 1_556
Se2 Ce Se2 88.37(2) 1_556 .
Se2 Ce Se3 81.826(15) 1_556 1_556
Se2 Ce Se3 142.84(2) . 1_556
Se2 Ce Se3 142.84(2) 1_556 .
Se2 Ce Se3 81.826(15) . .
Se3 Ce Se3 84.701(19) 1_556 .
Se2 Ce Se4 143.750(18) 1_556 .
Se2 Ce Se4 82.740(12) . .
Se3 Ce Se4 124.529(17) 1_556 .
Se3 Ce Se4 70.442(12) . .
Se2 Ce Se4 82.739(12) 1_556 1_556
Se2 Ce Se4 143.750(18) . 1_556
Se3 Ce Se4 70.442(12) 1_556 1_556
Se3 Ce Se4 124.530(17) . 1_556
Se4 Ce Se4 84.006(10) . 1_556
Se2 Ce Se1 69.181(16) 1_556 7_565
Se2 Ce Se1 69.180(16) . 7_565
Se3 Ce Se1 136.973(10) 1_556 7_565
Se3 Ce Se1 136.974(10) . 7_565
Se4 Ce Se1 74.819(11) . 7_565
Se4 Ce Se1 74.819(11) 1_556 7_565
Se2 Ce Se1 76.299(16) 1_556 .
Se2 Ce Se1 76.299(16) . .
Se3 Ce Se1 66.562(16) 1_556 .
Se3 Ce Se1 66.562(16) . .
Se4 Ce Se1 134.160(8) . .
Se4 Ce Se1 134.160(8) 1_556 .
Se1 Ce Se1 130.999(12) 7_565 .
Se3 In Se1 124.320(16) 3 .
Se3 In Se1 124.320(16) 3 1_554
Se1 In Se1 107.92(3) . 1_554
Se3 In Se2 90.72(3) 3 .
Se1 In Se2 99.27(2) . .
Se1 In Se2 99.27(2) 1_554 .
Se3 In Se4 78.69(2) 3 3
Se1 In Se4 86.88(2) . 3
Se1 In Se4 86.88(2) 1_554 3
Se2 In Se4 169.42(2) . 3
In Se1 In 107.92(3) . 1_556
In Se1 Ce 101.18(2) . 7_665
In Se1 Ce 101.18(2) 1_556 7_665
In Se1 Ce 87.19(2) . .
In Se1 Ce 87.19(2) 1_556 .
Ce Se1 Ce 165.55(2) 7_665 .
In Se2 Ce 95.86(2) . 1_554
In Se2 Ce 95.86(2) . .
Ce Se2 Ce 88.37(2) 1_554 .
In Se2 Ba 90.202(18) . .
Ce Se2 Ba 170.93(2) 1_554 .
Ce Se2 Ba 97.736(7) . .
In Se2 Ba 90.202(18) . 1_554
Ce Se2 Ba 97.736(8) 1_554 1_554
Ce Se2 Ba 170.93(2) . 1_554
Ba Se2 Ba 75.444(14) . 1_554
In Se3 Ce 94.29(2) 3_545 .
In Se3 Ce 94.29(2) 3_545 1_554
Ce Se3 Ce 84.700(19) . 1_554
In Se3 Ba 91.563(18) 3_545 3_546
Ce Se3 Ba 99.766(7) . 3_546
Ce Se3 Ba 172.36(2) 1_554 3_546
In Se3 Ba 91.563(18) 3_545 3_545
Ce Se3 Ba 172.36(2) . 3_545
Ce Se3 Ba 99.766(7) 1_554 3_545
Ba Se3 Ba 75.140(14) 3_546 3_545
In Se4 In 180.000(18) 7_565 3_545
In Se4 Ce 85.023(10) 7_565 5
In Se4 Ce 94.977(10) 3_545 5
In Se4 Ce 94.977(10) 7_565 .
In Se4 Ce 85.023(10) 3_545 .
Ce Se4 Ce 180.0 5 .
In Se4 Ce 85.023(10) 7_565 5_556
In Se4 Ce 94.977(10) 3_545 5_556
Ce Se4 Ce 84.006(10) 5 5_556
Ce Se4 Ce 95.994(10) . 5_556
In Se4 Ce 94.977(10) 7_565 1_554
In Se4 Ce 85.023(10) 3_545 1_554
Ce Se4 Ce 95.994(10) 5 1_554
Ce Se4 Ce 84.006(10) . 1_554
Ce Se4 Ce 180.000(16) 5_556 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba Se2 3.4111(5) .
Ba Se2 3.4112(5) 5_566
Ba Se2 3.4112(5) 5_565
Ba Se2 3.4112(5) 1_556
Ba Se3 3.4229(5) 7_565
Ba Se3 3.4229(5) 3_556
Ba Se3 3.4229(5) 7_566
Ba Se3 3.4229(5) 3
Ba Ba 4.1741(3) 1_554
Ba Ba 4.1741(3) 1_556
Ce Se2 2.9943(6) 1_556
Ce Se2 2.9944(5) .
Ce Se3 3.0980(6) 1_556
Ce Se3 3.0981(6) .
Ce Se4 3.1189(3) .
Ce Se4 3.1189(3) 1_556
Ce Se1 3.2802(8) 7_565
Ce Se1 3.4517(8) .
In Se3 2.5708(8) 3
In Se1 2.5811(5) .
In Se1 2.5811(5) 1_554
In Se2 2.6657(8) .
In Se4 3.0536(5) 3
Se1 In 2.5811(5) 1_556
Se1 Ce 3.2802(8) 7_665
Se2 Ce 2.9943(6) 1_554
Se2 Ba 3.4111(5) 1_554
Se3 In 2.5708(8) 3_545
Se3 Ce 3.0981(6) 1_554
Se3 Ba 3.4229(5) 3_546
Se3 Ba 3.4229(5) 3_545
Se4 In 3.0536(5) 7_565
Se4 In 3.0536(5) 3_545
Se4 Ce 3.1189(3) 5
Se4 Ce 3.1189(3) 5_556
Se4 Ce 3.1189(3) 1_554
