#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:09:56 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039851.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_7039851
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 Pr2 In2 S7'
_chemical_formula_sum            'Ba In2 Pr2 S7'
_chemical_formula_weight         873.22
_chemical_name_common
'barium praseodymium indium sulfide (1/2/2/7)'
_chemical_name_systematic
'barium praseodymium 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                   11.5920(6)
_cell_length_b                   12.3232(7)
_cell_length_c                   4.0210(2)
_cell_measurement_reflns_used    2416
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.02
_cell_measurement_theta_min      2.41
_cell_volume                     574.40(5)
_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  0.0596
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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            7994
_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         33.189
_diffrn_reflns_theta_min         2.412
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.864
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.049
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.210
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0300
_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)+(0.0222P)²+2.1305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1022
_reflns_number_total             1228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02385a7.cif
_cod_data_source_block           pbam
_cod_depositor_comments
'Adding full bibliography for 7039846--7039853.cif.'
_cod_database_code               7039851
_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   0.436
_shelx_estimated_absorpt_t_max   0.668
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 0.01825(14) Uani 1 4 d S T P
Pr Pr 0.11859(3) 0.14280(3) 0.5000 0.01274(9) Uani 1 2 d S T P
In In 0.29017(4) 0.37587(4) 0.0000 0.01475(11) Uani 1 2 d S T P
S1 S 0.36144(16) 0.28313(14) 0.5000 0.0161(3) Uani 1 2 d S T P
S2 S 0.08519(15) 0.30338(13) 0.0000 0.0136(3) Uani 1 2 d S T P
S3 S 0.28456(14) 0.06234(13) 0.0000 0.0132(3) Uani 1 2 d S T P
S4 S 0.0000 0.0000 0.0000 0.0148(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'
Pr Pr -0.2180 2.8214 '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 75.15(3) 7_565 7_566
S3 Ba S3 104.85(3) 3_556 7_566
S3 Ba S3 104.85(3) 7_565 3
S3 Ba S3 75.15(3) 3_556 3
S3 Ba S3 180.0 7_566 3
S3 Ba S2 71.58(4) 7_565 .
S3 Ba S2 108.42(4) 3_556 .
S3 Ba S2 115.29(4) 7_566 .
S3 Ba S2 64.71(4) 3 .
S3 Ba S2 108.42(4) 7_565 5_566
S3 Ba S2 71.58(4) 3_556 5_566
S3 Ba S2 64.71(4) 7_566 5_566
S3 Ba S2 115.29(4) 3 5_566
S2 Ba S2 180.0 . 5_566
S3 Ba S2 64.71(4) 7_565 5_565
S3 Ba S2 115.29(4) 3_556 5_565
S3 Ba S2 108.42(4) 7_566 5_565
S3 Ba S2 71.58(4) 3 5_565
S2 Ba S2 104.92(3) . 5_565
S2 Ba S2 75.08(3) 5_566 5_565
S3 Ba S2 115.29(4) 7_565 1_556
S3 Ba S2 64.71(4) 3_556 1_556
S3 Ba S2 71.58(4) 7_566 1_556
S3 Ba S2 108.42(4) 3 1_556
S2 Ba S2 75.08(3) . 1_556
S2 Ba S2 104.92(3) 5_566 1_556
S2 Ba S2 180.0 5_565 1_556
S3 Ba Ba 127.577(17) 7_565 1_556
S3 Ba Ba 52.423(17) 3_556 1_556
S3 Ba Ba 52.423(17) 7_566 1_556
S3 Ba Ba 127.577(17) 3 1_556
S2 Ba Ba 127.538(17) . 1_556
S2 Ba Ba 52.462(17) 5_566 1_556
S2 Ba Ba 127.538(17) 5_565 1_556
S2 Ba Ba 52.462(17) 1_556 1_556
S3 Ba Ba 52.423(17) 7_565 1_554
S3 Ba Ba 127.577(17) 3_556 1_554
S3 Ba Ba 127.577(17) 7_566 1_554
S3 Ba Ba 52.423(17) 3 1_554
S2 Ba Ba 52.462(17) . 1_554
S2 Ba Ba 127.538(17) 5_566 1_554
S2 Ba Ba 52.462(17) 5_565 1_554
S2 Ba Ba 127.538(17) 1_556 1_554
Ba Ba Ba 180.0 1_556 1_554
S2 Pr S2 89.83(5) 1_556 .
S2 Pr S3 80.87(4) 1_556 1_556
S2 Pr S3 143.35(5) . 1_556
S2 Pr S3 143.35(5) 1_556 .
S2 Pr S3 80.87(4) . .
S3 Pr S3 85.78(4) 1_556 .
S2 Pr S4 144.81(4) 1_556 .
S2 Pr S4 82.67(3) . .
S3 Pr S4 123.83(3) 1_556 .
S3 Pr S4 69.27(3) . .
S2 Pr S4 82.67(3) 1_556 1_556
S2 Pr S4 144.81(4) . 1_556
S3 Pr S4 69.27(3) 1_556 1_556
S3 Pr S4 123.83(3) . 1_556
S4 Pr S4 83.997(10) . 1_556
S2 Pr S1 70.52(4) 1_556 7_565
S2 Pr S1 70.52(4) . 7_565
S3 Pr S1 136.14(2) 1_556 7_565
S3 Pr S1 136.14(2) . 7_565
S4 Pr S1 74.58(2) . 7_565
S4 Pr S1 74.58(2) 1_556 7_565
S2 Pr S1 75.65(4) 1_556 .
S2 Pr S1 75.65(4) . .
S3 Pr S1 67.71(4) 1_556 .
S3 Pr S1 67.71(4) . .
S4 Pr S1 134.136(13) . .
S4 Pr S1 134.136(13) 1_556 .
S1 Pr S1 131.411(15) 7_565 .
S2 Pr Pr 45.08(2) 1_556 1_556
S2 Pr Pr 134.92(2) . 1_556
S3 Pr Pr 47.11(2) 1_556 1_556
S3 Pr Pr 132.89(2) . 1_556
S4 Pr Pr 131.999(5) . 1_556
S4 Pr Pr 48.002(5) 1_556 1_556
S1 Pr Pr 90.0 7_565 1_556
S1 Pr Pr 90.0 . 1_556
S2 Pr Pr 134.92(2) 1_556 1_554
S2 Pr Pr 45.08(2) . 1_554
S3 Pr Pr 132.89(2) 1_556 1_554
S3 Pr Pr 47.11(2) . 1_554
S4 Pr Pr 48.002(5) . 1_554
S4 Pr Pr 131.999(5) 1_556 1_554
S1 Pr Pr 90.0 7_565 1_554
S1 Pr Pr 90.0 . 1_554
Pr Pr Pr 180.0 1_556 1_554
S3 In S1 123.65(4) 3 1_554
S3 In S1 123.65(4) 3 .
S1 In S1 109.91(7) 1_554 .
S3 In S2 89.95(5) 3 .
S1 In S2 98.69(5) 1_554 .
S1 In S2 98.69(5) . .
S3 In S4 78.49(4) 3 3
S1 In S4 87.88(4) 1_554 3
S1 In S4 87.88(4) . 3
S2 In S4 168.44(4) . 3
In S1 In 109.91(7) 1_556 .
In S1 Pr 100.68(5) 1_556 7_665
In S1 Pr 100.68(5) . 7_665
In S1 Pr 87.53(5) 1_556 .
In S1 Pr 87.53(5) . .
Pr S1 Pr 165.46(6) 7_665 .
In S2 Pr 96.74(5) . 1_554
In S2 Pr 96.74(5) . .
Pr S2 Pr 89.83(5) 1_554 .
In S2 Ba 91.24(4) . .
Pr S2 Ba 168.87(6) 1_554 .
Pr S2 Ba 96.938(10) . .
In S2 Ba 91.24(4) . 1_554
Pr S2 Ba 96.938(10) 1_554 1_554
Pr S2 Ba 168.87(6) . 1_554
Ba S2 Ba 75.08(3) . 1_554
In S3 Pr 94.84(4) 3_545 .
In S3 Pr 94.84(4) 3_545 1_554
Pr S3 Pr 85.78(4) . 1_554
In S3 Ba 92.82(4) 3_545 3_546
Pr S3 Ba 99.005(9) . 3_546
Pr S3 Ba 170.61(5) 1_554 3_546
In S3 Ba 92.82(4) 3_545 3_545
Pr S3 Ba 170.61(5) . 3_545
Pr S3 Ba 99.006(9) 1_554 3_545
Ba S3 Ba 75.15(3) 3_546 3_545
In S4 In 180.000(11) 7_565 3_545
In S4 Pr 94.330(10) 7_565 .
In S4 Pr 85.670(10) 3_545 .
In S4 Pr 85.671(10) 7_565 5
In S4 Pr 94.329(10) 3_545 5
Pr S4 Pr 180.0 . 5
In S4 Pr 85.671(10) 7_565 5_556
In S4 Pr 94.329(10) 3_545 5_556
Pr S4 Pr 96.003(10) . 5_556
Pr S4 Pr 83.997(10) 5 5_556
In S4 Pr 94.329(10) 7_565 1_554
In S4 Pr 85.671(10) 3_545 1_554
Pr S4 Pr 83.997(10) . 1_554
Pr S4 Pr 96.003(10) 5 1_554
Pr S4 Pr 180.000(17) 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 S3 3.2968(13) 7_565
Ba S3 3.2968(13) 3_556
Ba S3 3.2968(13) 7_566
Ba S3 3.2968(13) 3
Ba S2 3.2997(13) .
Ba S2 3.2998(13) 5_566
Ba S2 3.2998(13) 5_565
Ba S2 3.2998(13) 1_556
Ba Ba 4.0210(2) 1_556
Ba Ba 4.0210(2) 1_554
Pr S2 2.8474(12) 1_556
Pr S2 2.8474(12) .
Pr S3 2.9541(12) 1_556
Pr S3 2.9541(12) .
Pr S4 3.0047(3) .
Pr S4 3.0047(3) 1_556
Pr S1 3.1175(19) 7_565
Pr S1 3.3039(19) .
Pr Pr 4.0210(2) 1_556
Pr Pr 4.0210(2) 1_554
In S3 2.4558(17) 3
In S1 2.4558(11) 1_554
In S1 2.4558(11) .
In S2 2.5385(17) .
In S4 2.8734(5) 3
S1 In 2.4558(11) 1_556
S1 Pr 3.1175(19) 7_665
S2 Pr 2.8474(12) 1_554
S2 Ba 3.2997(13) 1_554
S3 In 2.4557(17) 3_545
S3 Pr 2.9542(12) 1_554
S3 Ba 3.2968(13) 3_546
S3 Ba 3.2968(13) 3_545
S4 In 2.8734(5) 7_565
S4 In 2.8734(5) 3_545
S4 Pr 3.0047(3) 5
S4 Pr 3.0047(3) 5_556
S4 Pr 3.0047(3) 1_554
