#===============================================================================
data_global
#===============================================================================

_audit_creation_date              'May 15, 2016'
_audit_creation_method            'manual editing of .cif file'
_audit_update_record
;
;
#===============================================================================

# SUBMISSION DETAILS

_publ_contact_author_name         'Dr. Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_phone        '(780) 492-5592'
_publ_contact_author_fax          '(780) 492-8231'
_publ_contact_author_email        arthur.mar@ualberta.ca

_publ_requested_journal           'Dalton Transactions'
_publ_requested_category          ?
_publ_requested_coeditor_name     ?

_publ_contact_letter
; ?
;
#===============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
;
Barium neodymium indium sulfide (1/2/2/7)
;
_publ_section_title_footnote
.

loop_
        _publ_author_name
        _publ_author_footnote
        _publ_author_address
'Yin, Wenlong'
; ?
;
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
'Iyer, Abishek K.'
; ?
;
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
'Lin, Xinsong'
; ?
;
; Centre for Oil Sands Sustainability
  Northern Alberta Institute of Technology
  Edmonton, AB
  Canada  T6N 1E5
;
'Mar, Arthur'
; ?
;
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
#===============================================================================

# TEXT

_publ_section_abstract
; ?
; 
_publ_section_comment
; ?
; 
_publ_section_exptl_prep
; ?
; 
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
; 
_publ_section_figure_captions
; ?
; 
_publ_section_acknowledgments
; ?
; 

#===============================================================================  
data_pbam
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         'barium neodymium indium sulfide (1/2/2/7)'
_chemical_name_common             'barium neodymium indium sulfide (1/2/2/7)'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'Ba In2 Nd2 S7' 
_chemical_formula_structural      'Ba Nd2 In2 S7'
_chemical_formula_weight          879.88

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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            55
_space_group_name_H-M_alt         'P b a m'
_space_group_name_Hall            '-P 2 2ab'
 
_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.
;
 
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'
 
_cell_length_a                    11.5895(7)
_cell_length_b                    12.3001(8)
_cell_length_c                    4.0028(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      570.61(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     3933
_cell_measurement_theta_min       2.41
_cell_measurement_theta_max       32.19
 
_exptl_crystal_description        prism
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     5.121          
_exptl_crystal_F_000              772
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.053
_exptl_crystal_size_mid           0.036
_exptl_crystal_size_min           0.034
_exptl_absorpt_coefficient_mu     17.537
_shelx_estimated_absorpt_T_min    0.457
_shelx_estimated_absorpt_T_max    0.587
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.461
_exptl_absorpt_correction_T_max   0.647
_exptl_absorpt_process_details    'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method        'ω and φ scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             8131
_diffrn_reflns_av_unetI/netI      0.0258
_diffrn_reflns_av_R_equivalents   0.0459
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_theta_min          2.415
_diffrn_reflns_theta_max          33.275
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              1228
_reflns_number_gt                 1061
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker APEX 2 (Bruker, 2008)'
_computing_cell_refinement        'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_reduction         'Bruker SAINT 8.34A'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material   'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0240P)²+2.4026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.0042(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          1228
_refine_ls_number_parameters      40
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0339
_refine_ls_R_factor_gt            0.0276
_refine_ls_wR_factor_ref          0.0621
_refine_ls_wR_factor_gt           0.0598
_refine_ls_goodness_of_fit_ref    1.186
_refine_ls_restrained_S_all       1.186
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
 _atom_site_disorder_assembly
 _atom_site_disorder_group
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 . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
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 ?
 
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
 _geom_angle_publ_flag
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 . ?
 
_refine_diff_density_max    2.107
_refine_diff_density_min   -1.906
_refine_diff_density_rms    0.353



