#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:09:56 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039849.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_7039849
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 Nd2 In2 Se7'
_chemical_formula_sum            'Ba In2 Nd2 Se7'
_chemical_formula_weight         1208.18
_chemical_name_common            'barium neodymium indium selenide (1/2/2/7)'
_chemical_name_systematic        'barium neodymium 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                   12.1358(10)
_cell_length_b                   12.8510(11)
_cell_length_c                   4.1363(4)
_cell_measurement_reflns_used    1331
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.03
_cell_measurement_theta_min      3.71
_cell_volume                     645.09(10)
_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 0.999
_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  0.0886
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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            9005
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.243
_diffrn_reflns_theta_min         2.308
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    34.129
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.220
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.972
_refine_diff_density_min         -2.433
_refine_diff_density_rms         0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0386
_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)+(0.0242P)²+4.2259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1062
_reflns_number_total             1391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02385a6.cif
_cod_data_source_block           pbam
_cod_depositor_comments
'Adding full bibliography for 7039846--7039853.cif.'
_cod_database_code               7039849
_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   0.255
_shelx_estimated_absorpt_t_max   0.448
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 0.0226(2) Uani 1 4 d S T P
Nd Nd 0.11659(5) 0.14121(4) 0.5000 0.01612(14) Uani 1 2 d S T P
In In 0.28615(6) 0.37645(6) 0.0000 0.01717(17) Uani 1 2 d S T P
Se1 Se 0.36180(9) 0.28109(8) 0.5000 0.0180(2) Uani 1 2 d S T P
Se2 Se 0.08085(9) 0.30288(8) 0.0000 0.0155(2) Uani 1 2 d S T P
Se3 Se 0.28535(9) 0.06494(8) 0.0000 0.0161(2) Uani 1 2 d S T P
Se4 Se 0.0000 0.0000 0.0000 0.0164(3) 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'
Nd Nd -0.1943 3.0179 '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 74.57(2) 5_566 5_565
Se2 Ba Se2 105.43(2) 5_566 1_556
Se2 Ba Se2 180.0 5_565 1_556
Se2 Ba Se2 180.0 5_566 .
Se2 Ba Se2 105.43(2) 5_565 .
Se2 Ba Se2 74.57(2) 1_556 .
Se2 Ba Se3 109.12(2) 5_566 7_565
Se2 Ba Se3 66.23(2) 5_565 7_565
Se2 Ba Se3 113.77(2) 1_556 7_565
Se2 Ba Se3 70.88(2) . 7_565
Se2 Ba Se3 70.88(2) 5_566 3_556
Se2 Ba Se3 113.77(2) 5_565 3_556
Se2 Ba Se3 66.23(2) 1_556 3_556
Se2 Ba Se3 109.12(2) . 3_556
Se3 Ba Se3 180.0 7_565 3_556
Se2 Ba Se3 66.23(2) 5_566 7_566
Se2 Ba Se3 109.12(2) 5_565 7_566
Se2 Ba Se3 70.88(2) 1_556 7_566
Se2 Ba Se3 113.77(2) . 7_566
Se3 Ba Se3 74.19(2) 7_565 7_566
Se3 Ba Se3 105.81(2) 3_556 7_566
Se2 Ba Se3 113.77(2) 5_566 3
Se2 Ba Se3 70.88(2) 5_565 3
Se2 Ba Se3 109.12(2) 1_556 3
Se2 Ba Se3 66.23(2) . 3
Se3 Ba Se3 105.81(2) 7_565 3
Se3 Ba Se3 74.19(2) 3_556 3
Se3 Ba Se3 180.0 7_566 3
Se2 Ba Ba 52.717(11) 5_566 1_556
Se2 Ba Ba 127.283(11) 5_565 1_556
Se2 Ba Ba 52.717(11) 1_556 1_556
Se2 Ba Ba 127.283(11) . 1_556
Se3 Ba Ba 127.093(11) 7_565 1_556
Se3 Ba Ba 52.907(11) 3_556 1_556
Se3 Ba Ba 52.907(11) 7_566 1_556
Se3 Ba Ba 127.093(11) 3 1_556
Se2 Ba Ba 127.283(11) 5_566 1_554
Se2 Ba Ba 52.717(11) 5_565 1_554
Se2 Ba Ba 127.283(11) 1_556 1_554
Se2 Ba Ba 52.717(11) . 1_554
Se3 Ba Ba 52.907(11) 7_565 1_554
Se3 Ba Ba 127.093(11) 3_556 1_554
Se3 Ba Ba 127.093(11) 7_566 1_554
Se3 Ba Ba 52.907(11) 3 1_554
Ba Ba Ba 180.0 1_556 1_554
Se2 Nd Se2 88.51(3) . 1_556
Se2 Nd Se3 81.45(2) . .
Se2 Nd Se3 142.31(3) 1_556 .
Se2 Nd Se3 142.31(3) . 1_556
Se2 Nd Se3 81.45(2) 1_556 1_556
Se3 Nd Se3 84.66(3) . 1_556
Se2 Nd Se4 82.980(19) . .
Se2 Nd Se4 144.17(3) 1_556 .
Se3 Nd Se4 70.588(19) . .
Se3 Nd Se4 124.61(3) 1_556 .
Se2 Nd Se4 144.17(3) . 1_556
Se2 Nd Se4 82.980(19) 1_556 1_556
Se3 Nd Se4 124.61(3) . 1_556
Se3 Nd Se4 70.589(19) 1_556 1_556
Se4 Nd Se4 83.897(16) . 1_556
Se2 Nd Se1 69.22(3) . 7_565
Se2 Nd Se1 69.22(3) 1_556 7_565
Se3 Nd Se1 137.109(16) . 7_565
Se3 Nd Se1 137.110(16) 1_556 7_565
Se4 Nd Se1 75.229(19) . 7_565
Se4 Nd Se1 75.229(19) 1_556 7_565
Se2 Nd Se1 76.28(3) . .
Se2 Nd Se1 76.28(3) 1_556 .
Se3 Nd Se1 66.06(3) . .
Se3 Nd Se1 66.06(3) 1_556 .
Se4 Nd Se1 134.005(12) . .
Se4 Nd Se1 134.005(12) 1_556 .
Se1 Nd Se1 130.968(19) 7_565 .
Se3 In Se1 124.65(3) 3 1_554
Se3 In Se1 124.65(3) 3 .
Se1 In Se1 106.97(5) 1_554 .
Se3 In Se2 91.07(4) 3 .
Se1 In Se2 99.48(3) 1_554 .
Se1 In Se2 99.48(3) . .
Se3 In Se4 78.25(3) 3 3
Se1 In Se4 86.80(3) 1_554 3
Se1 In Se4 86.80(3) . 3
Se2 In Se4 169.32(4) . 3
In Se1 In 106.97(5) 1_556 .
In Se1 Nd 101.14(3) 1_556 7_665
In Se1 Nd 101.14(3) . 7_665
In Se1 Nd 86.61(3) 1_556 .
In Se1 Nd 86.61(3) . .
Nd Se1 Nd 166.76(4) 7_665 .
In Se2 Nd 96.42(3) . .
In Se2 Nd 96.42(3) . 1_554
Nd Se2 Nd 88.51(3) . 1_554
In Se2 Ba 90.31(3) . .
Nd Se2 Ba 98.019(11) . .
Nd Se2 Ba 170.06(3) 1_554 .
In Se2 Ba 90.31(3) . 1_554
Nd Se2 Ba 170.06(3) . 1_554
Nd Se2 Ba 98.020(11) 1_554 1_554
Ba Se2 Ba 74.57(2) . 1_554
In Se3 Nd 94.33(3) 3_545 1_554
In Se3 Nd 94.33(3) 3_545 .
Nd Se3 Nd 84.66(3) 1_554 .
In Se3 Ba 91.55(3) 3_545 3_546
Nd Se3 Ba 172.04(3) 1_554 3_546
Nd Se3 Ba 100.259(11) . 3_546
In Se3 Ba 91.55(3) 3_545 3_545
Nd Se3 Ba 100.259(11) 1_554 3_545
Nd Se3 Ba 172.04(3) . 3_545
Ba Se3 Ba 74.18(2) 3_546 3_545
In Se4 In 180.00(3) 7_565 3_545
In Se4 Nd 85.181(16) 7_565 5
In Se4 Nd 94.819(16) 3_545 5
In Se4 Nd 94.819(16) 7_565 1_554
In Se4 Nd 85.181(16) 3_545 1_554
Nd Se4 Nd 96.103(16) 5 1_554
In Se4 Nd 85.181(16) 7_565 5_556
In Se4 Nd 94.819(16) 3_545 5_556
Nd Se4 Nd 83.897(16) 5 5_556
Nd Se4 Nd 180.00(3) 1_554 5_556
In Se4 Nd 94.818(16) 7_565 .
In Se4 Nd 85.182(16) 3_545 .
Nd Se4 Nd 180.0 5 .
Nd Se4 Nd 83.897(16) 1_554 .
Nd Se4 Nd 96.103(16) 5_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba Se2 3.4142(9) 5_566
Ba Se2 3.4142(9) 5_565
Ba Se2 3.4142(9) 1_556
Ba Se2 3.4142(9) .
Ba Se3 3.4292(9) 7_565
Ba Se3 3.4292(9) 3_556
Ba Se3 3.4292(9) 7_566
Ba Se3 3.4292(9) 3
Ba Ba 4.1363(4) 1_556
Ba Ba 4.1363(4) 1_554
Nd Se2 2.9635(9) .
Nd Se2 2.9635(9) 1_556
Nd Se3 3.0712(9) .
Nd Se3 3.0712(9) 1_556
Nd Se4 3.0939(5) .
Nd Se4 3.0939(5) 1_556
Nd Se1 3.2493(13) 7_565
Nd Se1 3.4767(13) .
In Se3 2.5731(13) 3
In Se1 2.5732(8) 1_554
In Se1 2.5732(8) .
In Se2 2.6648(13) .
In Se4 3.0424(8) 3
Se1 In 2.5732(8) 1_556
Se1 Nd 3.2493(13) 7_665
Se2 Nd 2.9635(9) 1_554
Se2 Ba 3.4142(9) 1_554
Se3 In 2.5731(13) 3_545
Se3 Nd 3.0712(9) 1_554
Se3 Ba 3.4292(9) 3_546
Se3 Ba 3.4292(9) 3_545
Se4 In 3.0425(8) 7_565
Se4 In 3.0425(8) 3_545
Se4 Nd 3.0939(5) 5
Se4 Nd 3.0939(5) 1_554
Se4 Nd 3.0939(5) 5_556
