#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:09:56 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039847.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_7039847
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 S7'
_chemical_formula_sum            'Ba In2 Nd2 S7'
_chemical_formula_weight         879.88
_chemical_name_common            'barium neodymium indium sulfide (1/2/2/7)'
_chemical_name_systematic        'barium neodymium indium sulfide (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                   11.5895(7)
_cell_length_b                   12.3001(8)
_cell_length_c                   4.0028(2)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.19
_cell_measurement_theta_min      2.41
_cell_volume                     570.61(6)
_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  0.0459
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8131
_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         33.275
_diffrn_reflns_theta_min         2.415
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.537
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.121
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.034
_refine_diff_density_max         2.107
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.353
_refine_ls_extinction_coef       0.0042(3)
_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   1.186
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0240P)²+2.4026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1061
_reflns_number_total             1228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02385a5.cif
_cod_data_source_block           pbam
_cod_depositor_comments
'Adding full bibliography for 7039846--7039853.cif.'
_cod_database_code               7039847
_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   0.457
_shelx_estimated_absorpt_t_max   0.587
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 0.01737(13) Uani 1 4 d S T P
Nd Nd 0.11828(3) 0.14265(3) 0.5000 0.01186(10) Uani 1 2 d S T P
In In 0.29083(4) 0.37542(3) 0.0000 0.01297(11) Uani 1 2 d S T P
S1 S 0.36283(14) 0.28200(13) 0.5000 0.0144(3) Uani 1 2 d S T P
S2 S 0.08574(13) 0.30275(12) 0.0000 0.0119(3) Uani 1 2 d S T P
S3 S 0.28383(12) 0.06236(12) 0.0000 0.0125(3) Uani 1 2 d S T P
S4 S 0.0000 0.0000 0.0000 0.0134(4) 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
S S 0.1246 0.1234 '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
S3 Ba S3 180.0 7_565 3_556
S3 Ba S3 74.75(3) 7_565 7_566
S3 Ba S3 105.25(3) 3_556 7_566
S3 Ba S3 105.25(3) 7_565 3
S3 Ba S3 74.75(3) 3_556 3
S3 Ba S3 180.0 7_566 3
S3 Ba S2 108.09(3) 7_565 5_566
S3 Ba S2 71.91(3) 3_556 5_566
S3 Ba S2 64.78(3) 7_566 5_566
S3 Ba S2 115.22(3) 3 5_566
S3 Ba S2 115.22(3) 7_565 1_556
S3 Ba S2 64.78(3) 3_556 1_556
S3 Ba S2 71.91(3) 7_566 1_556
S3 Ba S2 108.09(3) 3 1_556
S2 Ba S2 105.29(3) 5_566 1_556
S3 Ba S2 64.78(3) 7_565 5_565
S3 Ba S2 115.22(3) 3_556 5_565
S3 Ba S2 108.09(3) 7_566 5_565
S3 Ba S2 71.91(3) 3 5_565
S2 Ba S2 74.71(3) 5_566 5_565
S2 Ba S2 180.0 1_556 5_565
S3 Ba S2 71.91(3) 7_565 .
S3 Ba S2 108.09(3) 3_556 .
S3 Ba S2 115.22(3) 7_566 .
S3 Ba S2 64.78(3) 3 .
S2 Ba S2 180.0 5_566 .
S2 Ba S2 74.71(3) 1_556 .
S2 Ba S2 105.29(3) 5_565 .
S3 Ba Ba 127.375(15) 7_565 1_556
S3 Ba Ba 52.625(15) 3_556 1_556
S3 Ba Ba 52.625(15) 7_566 1_556
S3 Ba Ba 127.375(15) 3 1_556
S2 Ba Ba 52.643(16) 5_566 1_556
S2 Ba Ba 52.643(16) 1_556 1_556
S2 Ba Ba 127.357(16) 5_565 1_556
S2 Ba Ba 127.357(16) . 1_556
S3 Ba Ba 52.625(15) 7_565 1_554
S3 Ba Ba 127.375(15) 3_556 1_554
S3 Ba Ba 127.375(15) 7_566 1_554
S3 Ba Ba 52.625(15) 3 1_554
S2 Ba Ba 127.357(16) 5_566 1_554
S2 Ba Ba 127.357(16) 1_556 1_554
S2 Ba Ba 52.643(16) 5_565 1_554
S2 Ba Ba 52.643(16) . 1_554
Ba Ba Ba 180.0 1_556 1_554
S2 Nd S2 89.90(4) . 1_556
S2 Nd S3 143.17(4) . 1_556
S2 Nd S3 80.77(3) 1_556 1_556
S2 Nd S3 80.77(3) . .
S2 Nd S3 143.17(4) 1_556 .
S3 Nd S3 85.69(4) 1_556 .
S2 Nd S4 82.77(2) . .
S2 Nd S4 144.95(3) 1_556 .
S3 Nd S4 123.81(3) 1_556 .
S3 Nd S4 69.35(3) . .
S2 Nd S4 144.95(3) . 1_556
S2 Nd S4 82.77(2) 1_556 1_556
S3 Nd S4 69.34(3) 1_556 1_556
S3 Nd S4 123.81(3) . 1_556
S4 Nd S4 83.902(9) . 1_556
S2 Nd S1 70.44(4) . 7_565
S2 Nd S1 70.44(4) 1_556 7_565
S3 Nd S1 136.25(2) 1_556 7_565
S3 Nd S1 136.25(2) . 7_565
S4 Nd S1 74.82(2) . 7_565
S4 Nd S1 74.82(2) 1_556 7_565
S2 Nd S1 75.77(4) . .
S2 Nd S1 75.77(4) 1_556 .
S3 Nd S1 67.41(3) 1_556 .
S3 Nd S1 67.41(3) . .
S4 Nd S1 134.033(12) . .
S4 Nd S1 134.033(12) 1_556 .
S1 Nd S1 131.452(13) 7_565 .
S2 Nd Nd 134.95(2) . 1_556
S2 Nd Nd 45.05(2) 1_556 1_556
S3 Nd Nd 47.15(2) 1_556 1_556
S3 Nd Nd 132.85(2) . 1_556
S4 Nd Nd 131.951(5) . 1_556
S4 Nd Nd 48.048(5) 1_556 1_556
S1 Nd Nd 90.0 7_565 1_556
S1 Nd Nd 90.0 . 1_556
S2 Nd Nd 45.05(2) . 1_554
S2 Nd Nd 134.95(2) 1_556 1_554
S3 Nd Nd 132.85(2) 1_556 1_554
S3 Nd Nd 47.15(2) . 1_554
S4 Nd Nd 48.048(5) . 1_554
S4 Nd Nd 131.951(5) 1_556 1_554
S1 Nd Nd 90.0 7_565 1_554
S1 Nd Nd 90.0 . 1_554
Nd Nd Nd 180.0 1_556 1_554
S1 In S1 109.28(6) . 1_554
S1 In S3 123.92(3) . 3
S1 In S3 123.92(3) 1_554 3
S1 In S2 98.83(4) . .
S1 In S2 98.83(4) 1_554 .
S3 In S2 89.99(5) 3 .
S1 In S4 87.87(4) . 3
S1 In S4 87.87(4) 1_554 3
S3 In S4 78.32(4) 3 3
S2 In S4 168.31(4) . 3
In S1 In 109.28(6) 1_556 .
In S1 Nd 100.64(4) 1_556 7_665
In S1 Nd 100.64(4) . 7_665
In S1 Nd 87.21(4) 1_556 .
In S1 Nd 87.21(4) . .
Nd S1 Nd 166.22(6) 7_665 .
In S2 Nd 96.90(4) . .
In S2 Nd 96.90(4) . 1_554
Nd S2 Nd 89.90(4) . 1_554
In S2 Ba 91.32(4) . .
Nd S2 Ba 97.051(10) . .
Nd S2 Ba 168.54(5) 1_554 .
In S2 Ba 91.32(4) . 1_554
Nd S2 Ba 168.54(5) . 1_554
Nd S2 Ba 97.051(10) 1_554 1_554
Ba S2 Ba 74.71(3) . 1_554
In S3 Nd 94.84(4) 3_545 .
In S3 Nd 94.84(4) 3_545 1_554
Nd S3 Nd 85.69(4) . 1_554
In S3 Ba 92.86(4) 3_545 3_546
Nd S3 Ba 99.243(9) . 3_546
Nd S3 Ba 170.48(5) 1_554 3_546
In S3 Ba 92.86(4) 3_545 3_545
Nd S3 Ba 170.48(5) . 3_545
Nd S3 Ba 99.243(8) 1_554 3_545
Ba S3 Ba 74.75(3) 3_546 3_545
In S4 In 180.000(18) 7_565 3_545
In S4 Nd 85.763(10) 7_565 5
In S4 Nd 94.237(10) 3_545 5
In S4 Nd 94.237(10) 7_565 1_554
In S4 Nd 85.763(10) 3_545 1_554
Nd S4 Nd 96.097(9) 5 1_554
In S4 Nd 85.763(10) 7_565 5_556
In S4 Nd 94.237(10) 3_545 5_556
Nd S4 Nd 83.903(9) 5 5_556
Nd S4 Nd 180.000(15) 1_554 5_556
In S4 Nd 94.238(10) 7_565 .
In S4 Nd 85.762(10) 3_545 .
Nd S4 Nd 180.0 5 .
Nd S4 Nd 83.903(9) 1_554 .
Nd S4 Nd 96.097(9) 5_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba S3 3.2971(12) 7_565
Ba S3 3.2971(12) 3_556
Ba S3 3.2971(12) 7_566
Ba S3 3.2971(12) 3
Ba S2 3.2984(12) 5_566
Ba S2 3.2984(12) 1_556
Ba S2 3.2984(12) 5_565
Ba S2 3.2984(12) .
Ba Ba 4.0028(2) 1_556
Ba Ba 4.0028(2) 1_554
Nd S2 2.8330(11) .
Nd S2 2.8330(11) 1_556
Nd S3 2.9431(11) 1_556
Nd S3 2.9431(11) .
Nd S4 2.9939(3) .
Nd S4 2.9939(3) 1_556
Nd S1 3.1022(17) 7_565
Nd S1 3.3122(17) .
Nd Nd 4.0028(2) 1_556
Nd Nd 4.0028(2) 1_554
In S1 2.4540(10) .
In S1 2.4541(10) 1_554
In S3 2.4568(16) 3
In S2 2.5394(16) .
In S4 2.8679(5) 3
S1 In 2.4540(10) 1_556
S1 Nd 3.1022(17) 7_665
S2 Nd 2.8330(11) 1_554
S2 Ba 3.2984(12) 1_554
S3 In 2.4569(16) 3_545
S3 Nd 2.9431(11) 1_554
S3 Ba 3.2970(12) 3_546
S3 Ba 3.2970(12) 3_545
S4 In 2.8679(5) 7_565
S4 In 2.8679(5) 3_545
S4 Nd 2.9939(3) 5
S4 Nd 2.9939(3) 1_554
S4 Nd 2.9939(3) 5_556
