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


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_publ_contact_author_address     
;
School of Environmental and Chemical Engineering,
Nanchang Hangkong University, Nanchang, Jiangxi 330063, P. R. China
;
_publ_contact_author_email       'zjp 112@126.com'
_publ_contact_author_name        'Dr. Zou Jian-Ping'
loop_
_publ_author_name
'Jian-Ping Zou'
'Sheng-Lian Luo'
'Xin-Hua Tang'
'Qiang Peng'
'Ai-Qing Zhang'
'Guo-Cong Guo'

data_h
_database_code_depnum_ccdc_archive 'CCDC 787184'
#TrackingRef '- compound1.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;

_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Br4 Cd4 Hg4 S4'
_chemical_formula_sum            'Br4 Cd4 Hg4 S4'
_chemical_formula_weight         1699.84
_symmetry_space_group_name_Hall  '-C 2 2'

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m m m'

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

_cell_length_a                   9.0533(15)
_cell_length_b                   18.467(3)
_cell_length_c                   4.6354(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     775.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    7.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    55.652
_exptl_absorpt_correction_type   Psi-scan
_exptl_absorpt_correction_T_min  0.5676
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            451
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.05
_reflns_number_total             434
_reflns_number_gt                358
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       WinAFC
_computing_cell_refinement       WinAFC
_computing_data_reduction        'CrystalStructure Version 3.10'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'

_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^)+(0.0749P)^2^+208.2133P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         434
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1566
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Hg1 Hg 0.2382(2) 0.5000 0.5000 0.0372(8) Uani 1 4 d S . .
Hg2 Hg 0.5000 0.35290(13) 0.5000 0.0479(9) Uani 1 4 d S . .
Cd1 Cd 0.2133(4) 0.36030(17) 0.0000 0.0409(9) Uani 1 2 d S . .
Br1 Br 0.5000 0.2525(3) 0.0000 0.0324(13) Uani 1 4 d S . .
Br2 Br 0.0000 0.5000 0.0000 0.0271(16) Uani 1 8 d S . .
Br3 Br 0.5000 0.5000 0.0000 0.0271(16) Uani 1 8 d S . .
S1 S 0.2371(9) 0.3707(4) 0.5000 0.027(2) Uani 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
Hg1 0.0296(12) 0.0202(10) 0.0618(16) 0.000 0.000 0.000
Hg2 0.0226(11) 0.0341(12) 0.087(2) 0.000 0.000 0.000
Cd1 0.0438(17) 0.0403(16) 0.0386(17) 0.000 0.000 -0.0018(14)
Br1 0.043(3) 0.015(2) 0.039(3) 0.000 0.000 0.000
Br2 0.011(3) 0.039(4) 0.031(4) 0.000 0.000 0.000
Br3 0.028(3) 0.022(3) 0.032(4) 0.000 0.000 0.000
S1 0.021(4) 0.017(4) 0.043(5) 0.000 0.000 -0.008(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
Hg1 S1 2.387(8) . ?
Hg1 S1 2.387(8) 11_565 ?
Hg2 S1 2.402(9) . ?
Hg2 S1 2.402(9) 3_656 ?
Hg2 Br1 2.968(4) . ?
Hg2 Br1 2.968(4) 1_556 ?
Cd1 S1 2.3356(12) . ?
Cd1 S1 2.3356(12) 1_554 ?
Cd1 Br1 2.841(5) 13 ?
Br1 Cd1 2.841(5) 13 ?
Br1 Cd1 2.841(5) 15 ?
Br1 Hg2 2.968(4) 1_554 ?
S1 Cd1 2.3356(12) 1_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
S1 Hg1 S1 179.5(4) . 11_565 ?
S1 Hg2 S1 164.3(4) . 3_656 ?
S1 Hg2 Br1 94.91(12) . . ?
S1 Hg2 Br1 94.91(12) 3_656 . ?
S1 Hg2 Br1 94.91(12) . 1_556 ?
S1 Hg2 Br1 94.91(12) 3_656 1_556 ?
Br1 Hg2 Br1 102.69(17) . 1_556 ?
S1 Cd1 S1 165.8(4) . 1_554 ?
S1 Cd1 Br1 97.1(2) . 13 ?
S1 Cd1 Br1 97.1(2) 1_554 13 ?
Cd1 Br1 Cd1 85.67(19) 13 15 ?
Cd1 Br1 Hg2 117.26(4) 13 . ?
Cd1 Br1 Hg2 117.26(4) 15 . ?
Cd1 Br1 Hg2 117.26(4) 13 1_554 ?
Cd1 Br1 Hg2 117.26(4) 15 1_554 ?
Hg2 Br1 Hg2 102.69(17) . 1_554 ?
Cd1 S1 Cd1 165.8(4) . 1_556 ?
Cd1 S1 Hg1 94.7(2) . . ?
Cd1 S1 Hg1 94.7(2) 1_556 . ?
Cd1 S1 Hg2 94.6(2) . . ?
Cd1 S1 Hg2 94.6(2) 1_556 . ?
Hg1 S1 Hg2 97.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.856
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.510