# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Jiyong Yao'
_publ_contact_author_address     
;

;

_publ_contact_author_email       jyao@mail.ipc.ac.cn
_publ_author_name                'Jiyong Yao'
# Attachment '- BaAl4Se7.cif'

data_finala
_database_code_depnum_ccdc_archive 'CCDC 802910'
#TrackingRef '- BaAl4Se7.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al4 Ba Se7'
_chemical_formula_weight         797.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Pc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   7.5563(15)
_cell_length_b                   6.4524(13)
_cell_length_c                   14.574(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.23(2)
_cell_angle_gamma                90.00
_cell_volume                     607.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2312
_cell_measurement_theta_min      3.1529
_cell_measurement_theta_max      30.0303

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    4.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    24.468
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_T_max  0.345
_exptl_absorpt_process_details   NUMABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            6758
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         30.26
_reflns_number_total             3464
_reflns_number_gt                3009
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         3464
_refine_ls_number_parameters     55
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.43540(13) 0.64073(14) 0.95456(10) 0.0139(2) Uani 1 1 d . . .
Al1 Al 0.9931(6) 0.8379(5) 0.2586(3) 0.0035(7) Uiso 1 1 d . . .
Al2 Al 0.9977(6) 0.9901(5) 0.9977(4) 0.0049(8) Uiso 1 1 d . . .
Al3 Al 0.5087(7) 0.8463(5) 0.2710(3) 0.0052(7) Uiso 1 1 d . . .
Al4 Al 0.7659(7) 0.6349(6) 0.7754(4) 0.0063(8) Uiso 1 1 d . . .
Se1 Se 0.2104(2) 0.85303(16) 0.44601(15) 0.0068(3) Uiso 1 1 d . . .
Se2 Se 0.9887(3) 0.6367(2) 0.9589(2) 0.0106(3) Uiso 1 1 d . . .
Se3 Se 0.6714(2) 0.89241(17) 0.45499(15) 0.0094(3) Uiso 1 1 d . . .
Se4 Se 0.6727(2) 0.97843(16) 0.69167(14) 0.0027(3) Uiso 1 1 d . . .
Se5 Se 0.9074(3) 0.48862(17) 0.68141(14) 0.0083(3) Uiso 1 1 d . . .
Se6 Se 0.4361(3) 0.49950(16) 0.71862(14) 0.0074(3) Uiso 1 1 d . . .
Se7 Se 0.1812(2) 0.97397(17) 0.69342(14) 0.0041(3) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba 0.0139(7) 0.0169(4) 0.0050(4) -0.0033(4) 0.0007(6) -0.0024(3)

_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 Se2 3.4093(16) 1_455 ?
Ba Se5 3.481(3) 2_565 ?
Ba Se3 3.4988(14) 2_575 ?
Ba Se6 3.560(3) . ?
Ba Se1 3.5827(17) 2_565 ?
Ba Se1 3.6544(17) 2_575 ?
Ba Se4 3.8432(19) 2_575 ?
Ba Se3 3.8732(14) 2_565 ?
Al1 Se5 2.317(4) 2_564 ?
Al1 Se1 2.349(5) 1_655 ?
Al1 Se4 2.401(4) 2_574 ?
Al1 Se7 2.407(4) 2_674 ?
Al2 Se1 2.331(4) 2_675 ?
Al2 Se3 2.335(4) 2_575 ?
Al2 Se2 2.341(4) . ?
Al2 Se7 2.452(5) 2_675 ?
Al2 Ba 4.309(4) 1_655 ?
Al3 Se3 2.317(5) . ?
Al3 Se6 2.330(3) 2_564 ?
Al3 Se4 2.375(5) 2_574 ?
Al3 Se7 2.418(5) 2_574 ?
Al3 Ba 4.344(4) 2_564 ?
Al4 Se2 2.306(6) . ?
Al4 Se5 2.330(5) . ?
Al4 Se6 2.350(5) . ?
Al4 Se4 2.451(4) . ?
Al4 Ba 4.326(5) 1_655 ?
Se1 Al2 2.331(4) 2_474 ?
Se1 Al1 2.349(5) 1_455 ?
Se1 Ba 3.5827(17) 2_564 ?
Se1 Ba 3.6545(17) 2_574 ?
Se2 Ba 3.4093(15) 1_655 ?
Se3 Al2 2.335(4) 2_574 ?
Se3 Ba 3.4988(14) 2_574 ?
Se3 Ba 3.8732(14) 2_564 ?
Se4 Al3 2.375(5) 2_575 ?
Se4 Al1 2.401(4) 2_575 ?
Se4 Ba 3.8432(19) 2_574 ?
Se5 Al1 2.317(4) 2_565 ?
Se5 Ba 3.481(3) 2_564 ?
Se5 Ba 4.032(3) 1_655 ?
Se6 Al3 2.330(4) 2_565 ?
Se6 Ba 3.951(3) 2_564 ?
Se7 Al1 2.407(4) 2_475 ?
Se7 Al3 2.418(5) 2_575 ?
Se7 Al2 2.452(5) 2_474 ?

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
Se2 Ba Se5 121.14(7) 1_455 2_565 ?
Se2 Ba Se3 121.01(4) 1_455 2_575 ?
Se5 Ba Se3 86.24(4) 2_565 2_575 ?
Se2 Ba Se6 120.89(7) 1_455 . ?
Se5 Ba Se6 110.00(4) 2_565 . ?
Se3 Ba Se6 88.06(4) 2_575 . ?
Se2 Ba Se1 62.44(3) 1_455 2_565 ?
Se5 Ba Se1 93.08(5) 2_565 2_565 ?
Se3 Ba Se1 176.23(4) 2_575 2_565 ?
Se6 Ba Se1 88.69(5) . 2_565 ?
Se2 Ba Se1 63.89(3) 1_455 2_575 ?
Se5 Ba Se1 118.43(5) 2_565 2_575 ?
Se3 Ba Se1 57.19(3) 2_575 2_575 ?
Se6 Ba Se1 115.44(5) . 2_575 ?
Se1 Ba Se1 126.14(4) 2_565 2_575 ?
Se2 Ba Se4 89.60(6) 1_455 2_575 ?
Se5 Ba Se4 61.88(4) 2_565 2_575 ?
Se3 Ba Se4 56.50(4) 2_575 2_575 ?
Se6 Ba Se4 142.99(5) . 2_575 ?
Se1 Ba Se4 126.27(5) 2_565 2_575 ?
Se1 Ba Se4 56.71(4) 2_575 2_575 ?
Se2 Ba Se3 116.91(4) 1_455 2_565 ?
Se5 Ba Se3 62.71(4) 2_565 2_565 ?
Se3 Ba Se3 122.07(4) 2_575 2_565 ?
Se6 Ba Se3 62.80(4) . 2_565 ?
Se1 Ba Se3 54.55(3) 2_565 2_565 ?
Se1 Ba Se3 178.24(5) 2_575 2_565 ?
Se4 Ba Se3 124.51(5) 2_575 2_565 ?
Se5 Al1 Se1 116.95(16) 2_564 1_655 ?
Se5 Al1 Se4 106.40(17) 2_564 2_574 ?
Se1 Al1 Se4 113.69(17) 1_655 2_574 ?
Se5 Al1 Se7 109.90(18) 2_564 2_674 ?
Se1 Al1 Se7 103.77(16) 1_655 2_674 ?
Se4 Al1 Se7 105.55(14) 2_574 2_674 ?
Se1 Al2 Se3 125.65(17) 2_675 2_575 ?
Se1 Al2 Se2 106.48(15) 2_675 . ?
Se3 Al2 Se2 110.93(15) 2_575 . ?
Se1 Al2 Se7 105.43(16) 2_675 2_675 ?
Se3 Al2 Se7 99.30(15) 2_575 2_675 ?
Se2 Al2 Se7 107.52(17) . 2_675 ?
Se1 Al2 Ba 57.99(9) 2_675 1_655 ?
Se3 Al2 Ba 156.25(16) 2_575 1_655 ?
Se2 Al2 Ba 51.98(7) . 1_655 ?
Se7 Al2 Ba 101.85(12) 2_675 1_655 ?
Se3 Al3 Se6 113.31(16) . 2_564 ?
Se3 Al3 Se4 113.88(17) . 2_574 ?
Se6 Al3 Se4 112.96(19) 2_564 2_574 ?
Se3 Al3 Se7 106.25(17) . 2_574 ?
Se6 Al3 Se7 107.21(18) 2_564 2_574 ?
Se4 Al3 Se7 102.11(14) 2_574 2_574 ?
Se3 Al3 Ba 62.68(9) . 2_564 ?
Se6 Al3 Ba 54.94(10) 2_564 2_564 ?
Se4 Al3 Ba 155.47(16) 2_574 2_564 ?
Se7 Al3 Ba 102.04(14) 2_574 2_564 ?
Se2 Al4 Se5 113.74(19) . . ?
Se2 Al4 Se6 114.4(2) . . ?
Se5 Al4 Se6 111.64(19) . . ?
Se2 Al4 Se4 114.91(17) . . ?
Se5 Al4 Se4 100.05(17) . . ?
Se6 Al4 Se4 100.51(16) . . ?
Se2 Al4 Ba 51.54(10) . 1_655 ?
Se5 Al4 Ba 66.98(12) . 1_655 ?
Se6 Al4 Ba 155.61(15) . 1_655 ?
Se4 Al4 Ba 103.69(13) . 1_655 ?
Al2 Se1 Al1 102.14(16) 2_474 1_455 ?
Al2 Se1 Ba 140.29(11) 2_474 2_564 ?
Al1 Se1 Ba 92.10(10) 1_455 2_564 ?
Al2 Se1 Ba 89.27(10) 2_474 2_574 ?
Al1 Se1 Ba 96.27(10) 1_455 2_574 ?
Ba Se1 Ba 126.14(4) 2_564 2_574 ?
Al4 Se2 Al2 101.38(16) . . ?
Al4 Se2 Ba 96.47(14) . 1_655 ?
Al2 Se2 Ba 95.27(10) . 1_655 ?
Al4 Se2 Ba 81.87(12) . . ?
Al2 Se2 Ba 84.30(9) . . ?
Ba Se2 Ba 178.15(9) 1_655 . ?
Al3 Se3 Al2 101.74(17) . 2_574 ?
Al3 Se3 Ba 98.30(11) . 2_574 ?
Al2 Se3 Ba 100.81(9) 2_574 2_574 ?
Al3 Se3 Ba 85.21(10) . 2_564 ?
Al2 Se3 Ba 135.28(10) 2_574 2_564 ?
Ba Se3 Ba 122.07(4) 2_574 2_564 ?
Al3 Se4 Al1 103.76(14) 2_575 2_575 ?
Al3 Se4 Al4 106.02(16) 2_575 . ?
Al1 Se4 Al4 105.97(15) 2_575 . ?
Al3 Se4 Ba 90.88(10) 2_575 2_574 ?
Al1 Se4 Ba 87.25(10) 2_575 2_574 ?
Al4 Se4 Ba 154.90(12) . 2_574 ?
Al1 Se5 Al4 100.42(16) 2_565 . ?
Al1 Se5 Ba 97.69(12) 2_565 2_564 ?
Al4 Se5 Ba 95.68(13) . 2_564 ?
Al1 Se5 Ba 81.82(12) 2_565 1_655 ?
Al4 Se5 Ba 80.89(13) . 1_655 ?
Ba Se5 Ba 176.37(6) 2_564 1_655 ?
Al3 Se6 Al4 102.35(17) 2_565 . ?
Al3 Se6 Ba 92.67(12) 2_565 . ?
Al4 Se6 Ba 95.58(13) . . ?
Al3 Se6 Ba 88.92(12) 2_565 2_564 ?
Al4 Se6 Ba 83.89(13) . 2_564 ?
Ba Se6 Ba 178.40(4) . 2_564 ?
Al1 Se7 Al3 104.13(14) 2_475 2_575 ?
Al1 Se7 Al2 108.53(14) 2_475 2_474 ?
Al3 Se7 Al2 108.85(15) 2_575 2_474 ?
Al1 Se7 Ba 89.18(11) 2_475 . ?
Al3 Se7 Ba 86.62(10) 2_575 . ?
Al2 Se7 Ba 151.96(9) 2_474 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.26
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         3.822
_refine_diff_density_min         -3.893
_refine_diff_density_rms         0.459