# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Kang Min Ok.'
'Vinna Jo.'
'Min Kyung Kim.'
'Dong Woo Lee.'

_publ_contact_author_name        'Kang Min Ok'
_publ_contact_author_email       KMOK@CAU.AC.KR

_publ_section_title              
;
Anionic templating
in a new layered bismuth tellurium oxychloride, Bi3Te4O10Cl5
;

# Attachment 'Bi3Te4O10Cl5.cif'

#
data_Bi3Te4O10Cl5
_database_code_depnum_ccdc_archive 'CCDC 760676'
#TrackingRef 'Bi3Te4O10Cl5.cif'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
Bismusth Tellurium Oxychloride
;
_chemical_formula_sum            'Bi3 Cl5 O10 Te4'
_chemical_formula_weight         1474.59

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

loop_
_symmetry_equiv_pos_as_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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m
_cell_length_a                   15.372(3)
_cell_length_b                   4.1004(7)
_cell_length_c                   13.301(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.336(5)
_cell_angle_gamma                90
_cell_volume                     829.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298.0(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    5.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_crystal_description       Rod
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    39.482
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   
;
SADABS(Blessing, 1995)
;
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_T_max  0.45
#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       CCD
_diffrn_ambient_temperature      298.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_number            1891
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_full        23.27
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             696
_reflns_number_gt                668
_reflns_threshold_expression     >2\(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0437P)^2^+462.6216P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_number_reflns         696
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.1808
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.983
_refine_diff_density_min         -4.351
_refine_diff_density_rms         0.633

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Bi1 Bi 0 0 0 0.0313(10) Uani 1 4 d S . .
Bi2 Bi -0.21628(19) -1 0.19752(17) 0.0420(10) Uani 1 2 d S . .
Te1 Te 0.1587(2) -1 0.5029(2) 0.0132(9) Uani 1 2 d S . .
Te2 Te -0.02620(19) -0.5 0.2307(2) 0.0226(10) Uani 1 2 d S . .
Cl1 Cl 0.1491(8) -1 0.2711(10) 0.035(3) Uani 1 2 d S . .
Cl2 Cl 0 -0.5 0.5 0.035(5) Uani 1 4 d S . .
Cl3 Cl 0.1747(8) 0 0.0247(10) 0.034(3) Uani 1 2 d S . .
O1 O 0.2935(19) -1 0.499(2) 0.017(7) Uiso 1 2 d S . .
O2 O 0.168(2) -1 0.646(2) 0.019(7) Uiso 1 2 d S . .
O3 O -0.153(2) -0.5 0.204(2) 0.017(7) Uiso 1 2 d S . .
O4 O 0.0044(18) -0.5 0.100(2) 0.013(7) Uiso 1 2 d S . .
O5 O 0.062(3) 0 -0.202(3) 0.037(10) Uiso 1 2 d S . .

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
Bi1 0.0182(15) 0.0228(17) 0.053(2) 0 0.0060(13) 0
Bi2 0.077(2) 0.0207(13) 0.0282(14) 0 0.0086(11) 0
Te1 0.0273(17) 0.0071(15) 0.0077(15) 0 0.0110(12) 0
Te2 0.0143(17) 0.043(2) 0.0117(16) 0 0.0049(12) 0
Cl1 0.023(6) 0.051(9) 0.032(7) 0 0.006(5) 0
Cl2 0.040(11) 0.035(11) 0.029(10) 0 0.008(8) 0
Cl3 0.026(7) 0.038(8) 0.034(7) 0 -0.010(5) 0

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Bi1 O4 2.441(15) 1_565 ?
Bi1 O4 2.441(15) 5_545 ?
Bi1 O4 2.441(15) . ?
Bi1 O4 2.441(15) 5 ?
Bi1 Cl3 2.658(13) 5 ?
Bi1 Cl3 2.658(13) . ?
Bi2 O2 2.10(3) 5_536 ?
Bi2 O3 2.266(13) . ?
Bi2 O3 2.266(13) 1_545 ?
Bi2 O5 2.36(4) 5_545 ?
Bi2 Cl3 3.113(14) 2_545 ?
Bi2 Cl1 3.167(11) 3_455 ?
Bi2 Cl1 3.167(11) 3_445 ?
Te1 O2 1.89(3) . ?
Te1 O1 2.08(3) . ?
Te1 O1 2.180(10) 7_536 ?
Te1 O1 2.180(10) 7_526 ?
Te2 O4 1.86(3) . ?
Te2 O3 1.93(3) . ?
Te2 O5 2.142(11) 5_545 ?
Te2 O5 2.142(11) 5 ?
O1 Te1 2.180(10) 7_536 ?
O1 Te1 2.180(10) 7_526 ?
O2 Bi2 2.10(3) 5_536 ?
O3 Bi2 2.266(13) 1_565 ?
O4 Bi1 2.441(15) 1_545 ?
O5 Te2 2.142(11) 5_545 ?
O5 Te2 2.142(11) 5 ?
O5 Bi2 2.36(4) 5_545 ?

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
O4 Bi1 O4 180.0(11) 1_565 5_545 ?
O4 Bi1 O4 114.2(11) 1_565 . ?
O4 Bi1 O4 65.8(11) 5_545 . ?
O4 Bi1 O4 65.8(11) 1_565 5 ?
O4 Bi1 O4 114.2(11) 5_545 5 ?
O4 Bi1 O4 180.0(11) . 5 ?
O4 Bi1 Cl3 90.9(7) 1_565 5 ?
O4 Bi1 Cl3 89.1(7) 5_545 5 ?
O4 Bi1 Cl3 90.9(7) . 5 ?
O4 Bi1 Cl3 89.1(7) 5 5 ?
O4 Bi1 Cl3 89.1(7) 1_565 . ?
O4 Bi1 Cl3 90.9(7) 5_545 . ?
O4 Bi1 Cl3 89.1(7) . . ?
O4 Bi1 Cl3 90.9(7) 5 . ?
Cl3 Bi1 Cl3 180.00(7) 5 . ?
O2 Bi2 O3 82.9(8) 5_536 . ?
O2 Bi2 O3 82.9(8) 5_536 1_545 ?
O3 Bi2 O3 129.6(14) . 1_545 ?
O2 Bi2 O5 76.6(12) 5_536 5_545 ?
O3 Bi2 O5 64.9(7) . 5_545 ?
O3 Bi2 O5 64.9(7) 1_545 5_545 ?
O2 Te1 O1 95.2(12) . . ?
O2 Te1 O1 92.1(9) . 7_536 ?
O1 Te1 O1 70.2(7) . 7_536 ?
O2 Te1 O1 92.1(8) . 7_526 ?
O1 Te1 O1 70.2(7) . 7_526 ?
O1 Te1 O1 140.3(15) 7_536 7_526 ?
O4 Te2 O3 102.3(12) . . ?
O4 Te2 O5 85.9(10) . 5_545 ?
O3 Te2 O5 75.0(10) . 5_545 ?
O4 Te2 O5 85.9(10) . 5 ?
O3 Te2 O5 75.0(10) . 5 ?
O5 Te2 O5 146(2) 5_545 5 ?
Te1 O1 Te1 109.8(7) . 7_536 ?
Te1 O1 Te1 109.8(7) . 7_526 ?
Te1 O1 Te1 140.3(15) 7_536 7_526 ?
Te1 O2 Bi2 164.2(17) . 5_536 ?
Te2 O3 Bi2 115.1(7) . . ?
Te2 O3 Bi2 115.1(7) . 1_565 ?
Bi2 O3 Bi2 129.6(14) . 1_565 ?
Te2 O4 Bi1 121.2(6) . 1_545 ?
Te2 O4 Bi1 121.2(6) . . ?
Bi1 O4 Bi1 114.2(11) 1_545 . ?
Te2 O5 Te2 146(2) 5_545 5 ?
Te2 O5 Bi2 103.6(10) 5_545 5_545 ?
Te2 O5 Bi2 103.6(10) 5 5_545 ?

#===END