#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:09:56 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039850.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_7039850
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 S7'
_chemical_formula_sum            'Ba Ce2 In2 S7'
_chemical_formula_weight         871.64
_chemical_name_common            'barium cerium indium sulfide (1/2/2/7)'
_chemical_name_systematic        'barium cerium 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                   11.5947(7)
_cell_length_b                   12.3439(8)
_cell_length_c                   4.0413(3)
_cell_measurement_reflns_used    2315
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      3.51
_cell_volume                     578.41(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 (Dotwy, 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 0.993
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.289
_diffrn_reflns_theta_min         2.410
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.194
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.005
_exptl_crystal_description       needle
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.024
_refine_diff_density_max         2.268
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0331
_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)+(0.0289P)²+3.7015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1022
_reflns_number_total             1239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02385a1.cif
_cod_data_source_block           pbam
_cod_depositor_comments
'Adding full bibliography for 7039846--7039853.cif.'
_cod_database_code               7039850
_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   0.410
_shelx_estimated_absorpt_t_max   0.697
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 0.01785(15) Uani 1 4 d S T P
Ce Ce 0.11884(4) 0.14306(3) 0.5000 0.01228(11) Uani 1 2 d S T P
In In 0.28925(5) 0.37649(4) 0.0000 0.01501(13) Uani 1 2 d S T P
S1 S 0.36016(17) 0.28423(16) 0.5000 0.0157(3) Uani 1 2 d S T P
S2 S 0.08445(16) 0.30450(14) 0.0000 0.0133(3) Uani 1 2 d S T P
S3 S 0.28563(15) 0.06262(14) 0.0000 0.0131(3) Uani 1 2 d S T P
S4 S 0.0000 0.0000 0.0000 0.0155(5) 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'
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
S3 Ba S3 180.0 7_565 3_556
S3 Ba S3 75.64(4) 7_565 7_566
S3 Ba S3 104.36(4) 3_556 7_566
S3 Ba S3 104.36(4) 7_565 3
S3 Ba S3 75.64(4) 3_556 3
S3 Ba S3 180.0 7_566 3
S3 Ba S2 71.12(4) 7_565 .
S3 Ba S2 108.88(4) 3_556 .
S3 Ba S2 115.35(4) 7_566 .
S3 Ba S2 64.65(4) 3 .
S3 Ba S2 108.88(4) 7_565 5_566
S3 Ba S2 71.12(4) 3_556 5_566
S3 Ba S2 64.65(4) 7_566 5_566
S3 Ba S2 115.35(4) 3 5_566
S2 Ba S2 180.0 . 5_566
S3 Ba S2 64.65(4) 7_565 5_565
S3 Ba S2 115.35(4) 3_556 5_565
S3 Ba S2 108.88(4) 7_566 5_565
S3 Ba S2 71.12(4) 3 5_565
S2 Ba S2 104.39(4) . 5_565
S2 Ba S2 75.61(4) 5_566 5_565
S3 Ba S2 115.35(4) 7_565 1_556
S3 Ba S2 64.65(4) 3_556 1_556
S3 Ba S2 71.12(4) 7_566 1_556
S3 Ba S2 108.88(4) 3 1_556
S2 Ba S2 75.61(4) . 1_556
S2 Ba S2 104.39(4) 5_566 1_556
S2 Ba S2 180.0 5_565 1_556
S3 Ba Ba 127.822(19) 7_565 1_556
S3 Ba Ba 52.178(19) 3_556 1_556
S3 Ba Ba 52.179(19) 7_566 1_556
S3 Ba Ba 127.822(19) 3 1_556
S2 Ba Ba 127.807(19) . 1_556
S2 Ba Ba 52.193(19) 5_566 1_556
S2 Ba Ba 127.807(19) 5_565 1_556
S2 Ba Ba 52.193(19) 1_556 1_556
S3 Ba Ba 52.178(19) 7_565 1_554
S3 Ba Ba 127.822(19) 3_556 1_554
S3 Ba Ba 127.821(19) 7_566 1_554
S3 Ba Ba 52.179(19) 3 1_554
S2 Ba Ba 52.193(19) . 1_554
S2 Ba Ba 127.807(19) 5_566 1_554
S2 Ba Ba 52.193(19) 5_565 1_554
S2 Ba Ba 127.807(19) 1_556 1_554
Ba Ba Ba 180.0 1_556 1_554
S2 Ce S2 89.67(5) 1_556 .
S2 Ce S3 143.45(5) 1_556 .
S2 Ce S3 80.98(4) . .
S2 Ce S3 80.98(4) 1_556 1_556
S2 Ce S3 143.45(5) . 1_556
S3 Ce S3 85.82(5) . 1_556
S2 Ce S4 144.66(4) 1_556 .
S2 Ce S4 82.60(3) . .
S3 Ce S4 69.25(3) . .
S3 Ce S4 123.91(4) 1_556 .
S2 Ce S4 82.60(3) 1_556 1_556
S2 Ce S4 144.66(4) . 1_556
S3 Ce S4 123.91(4) . 1_556
S3 Ce S4 69.25(3) 1_556 1_556
S4 Ce S4 84.108(12) . 1_556
S2 Ce S1 70.57(4) 1_556 7_565
S2 Ce S1 70.57(4) . 7_565
S3 Ce S1 136.07(3) . 7_565
S3 Ce S1 136.07(3) 1_556 7_565
S4 Ce S1 74.35(3) . 7_565
S4 Ce S1 74.35(3) 1_556 7_565
S2 Ce S1 75.55(5) 1_556 .
S2 Ce S1 75.55(5) . .
S3 Ce S1 67.90(4) . .
S3 Ce S1 67.90(4) 1_556 .
S4 Ce S1 134.203(14) . .
S4 Ce S1 134.203(14) 1_556 .
S1 Ce S1 131.426(17) 7_565 .
S2 Ce Ce 45.16(3) 1_556 1_556
S2 Ce Ce 134.84(3) . 1_556
S3 Ce Ce 132.91(2) . 1_556
S3 Ce Ce 47.09(2) 1_556 1_556
S4 Ce Ce 132.054(6) . 1_556
S4 Ce Ce 47.946(6) 1_556 1_556
S1 Ce Ce 90.0 7_565 1_556
S1 Ce Ce 90.0 . 1_556
S2 Ce Ce 134.84(3) 1_556 1_554
S2 Ce Ce 45.16(3) . 1_554
S3 Ce Ce 47.09(2) . 1_554
S3 Ce Ce 132.91(2) 1_556 1_554
S4 Ce Ce 47.946(6) . 1_554
S4 Ce Ce 132.054(6) 1_556 1_554
S1 Ce Ce 90.0 7_565 1_554
S1 Ce Ce 90.0 . 1_554
Ce Ce Ce 180.00(3) 1_556 1_554
S3 In S1 123.44(4) 3 1_554
S3 In S1 123.44(4) 3 .
S1 In S1 110.39(8) 1_554 .
S3 In S2 89.82(6) 3 .
S1 In S2 98.67(5) 1_554 .
S1 In S2 98.67(5) . .
S3 In S4 78.74(4) 3 3
S1 In S4 87.80(5) 1_554 3
S1 In S4 87.80(5) . 3
S2 In S4 168.56(5) . 3
In S1 In 110.39(8) 1_556 .
In S1 Ce 100.80(5) 1_556 7_665
In S1 Ce 100.80(5) . 7_665
In S1 Ce 87.77(5) 1_556 .
In S1 Ce 87.77(5) . .
Ce S1 Ce 164.75(7) 7_665 .
In S2 Ce 96.51(5) . 1_554
In S2 Ce 96.51(5) . .
Ce S2 Ce 89.67(5) 1_554 .
In S2 Ba 91.24(5) . .
Ce S2 Ba 169.30(6) 1_554 .
Ce S2 Ba 96.788(12) . .
In S2 Ba 91.24(5) . 1_554
Ce S2 Ba 96.788(12) 1_554 1_554
Ce S2 Ba 169.30(6) . 1_554
Ba S2 Ba 75.61(4) . 1_554
In S3 Ce 94.74(5) 3_545 1_554
In S3 Ce 94.74(5) 3_545 .
Ce S3 Ce 85.82(5) 1_554 .
In S3 Ba 92.70(5) 3_545 3_546
Ce S3 Ba 170.91(6) 1_554 3_546
Ce S3 Ba 98.770(10) . 3_546
In S3 Ba 92.70(5) 3_545 3_545
Ce S3 Ba 98.770(10) 1_554 3_545
Ce S3 Ba 170.91(6) . 3_545
Ba S3 Ba 75.64(4) 3_546 3_545
In S4 In 180.00(2) 7_565 3_545
In S4 Ce 94.454(12) 7_565 .
In S4 Ce 85.546(12) 3_545 .
In S4 Ce 85.546(12) 7_565 5
In S4 Ce 94.454(12) 3_545 5
Ce S4 Ce 180.000(13) . 5
In S4 Ce 85.546(12) 7_565 5_556
In S4 Ce 94.454(12) 3_545 5_556
Ce S4 Ce 95.892(12) . 5_556
Ce S4 Ce 84.108(12) 5 5_556
In S4 Ce 94.454(12) 7_565 1_554
In S4 Ce 85.546(12) 3_545 1_554
Ce S4 Ce 84.108(12) . 1_554
Ce S4 Ce 95.892(12) 5 1_554
Ce S4 Ce 180.000(19) 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 3.2952(14) 7_565
Ba S3 3.2952(14) 3_556
Ba S3 3.2952(14) 7_566
Ba S3 3.2952(14) 3
Ba S2 3.2963(14) .
Ba S2 3.2963(14) 5_566
Ba S2 3.2963(14) 5_565
Ba S2 3.2963(14) 1_556
Ba Ba 4.0413(3) 1_556
Ba Ba 4.0413(3) 1_554
Ce S2 2.8659(13) 1_556
Ce S2 2.8659(13) .
Ce S3 2.9679(13) .
Ce S3 2.9679(13) 1_556
Ce S4 3.0167(3) .
Ce S4 3.0167(3) 1_556
Ce S1 3.131(2) 7_565
Ce S1 3.296(2) .
Ce Ce 4.0413(3) 1_556
Ce Ce 4.0413(3) 1_554
In S3 2.4562(19) 3
In S1 2.4609(12) 1_554
In S1 2.4609(12) .
In S2 2.5355(19) .
In S4 2.8801(6) 3
S1 In 2.4609(12) 1_556
S1 Ce 3.131(2) 7_665
S2 Ce 2.8659(13) 1_554
S2 Ba 3.2963(14) 1_554
S3 In 2.4562(19) 3_545
S3 Ce 2.9679(13) 1_554
S3 Ba 3.2953(14) 3_546
S3 Ba 3.2952(14) 3_545
S4 In 2.8802(6) 7_565
S4 In 2.8802(6) 3_545
S4 Ce 3.0167(3) 5
S4 Ce 3.0167(3) 5_556
S4 Ce 3.0167(3) 1_554
