# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1020344'
_audit_update_record             
;
2014-08-20 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;

_audit_creation_date             2014-03-27T10:45:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'C8 H2 Cl2 O4 Zn'
_chemical_formula_moiety         'C8 H2 Cl2 O4 Zn'
_chemical_formula_sum            'C8 H2 Cl2 O4 Zn'
_chemical_formula_weight         298.37

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P121/c1
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9914(4)
_cell_length_b                   7.1576(2)
_cell_length_c                   7.4801(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.0140(10)
_cell_angle_gamma                90
_cell_volume                     898.48(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6701
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      31.11
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.2688
_exptl_absorpt_correction_T_max  0.7245

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_number            12695
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         31.19
_diffrn_reflns_theta_full        31.19
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             2885
_reflns_number_gt                2545
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker Instrument Service v2011.2.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0268P)²+0.5254P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0174(8)
_refine_ls_number_reflns         2885
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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
Zn1 Zn 0.434222(10) 0.73134(2) 0.35020(2) 0.01604(7) Uani 1 1 d . . .
Cl2 Cl 0.06107(3) 0.20664(9) 0.37552(10) 0.04945(16) Uani 1 1 d . . .
Cl1 Cl 0.11340(3) 0.63114(8) 0.43285(11) 0.05573(19) Uani 1 1 d . . .
C4 C 0.29541(8) 0.1700(2) 0.52641(19) 0.0145(3) Uani 1 1 d . . .
C5 C 0.31939(8) 0.3563(2) 0.54608(19) 0.0141(3) Uani 1 1 d . . .
C6 C 0.26210(9) 0.4965(2) 0.5182(2) 0.0199(3) Uani 1 1 d . . .
C1 C 0.18240(9) 0.4531(2) 0.4675(2) 0.0245(3) Uani 1 1 d . . .
C2 C 0.15894(9) 0.2673(2) 0.4448(3) 0.0241(3) Uani 1 1 d . . .
C3 C 0.21547(9) 0.1267(2) 0.4756(2) 0.0218(3) Uani 1 1 d . . .
C7 C 0.40572(8) 0.4062(2) 0.59470(19) 0.0133(3) Uani 1 1 d . . .
O1 O 0.42791(6) 0.57470(15) 0.58571(14) 0.0172(2) Uani 1 1 d . . .
O2 O 0.54788(7) 0.72719(15) 0.35648(17) 0.0201(2) Uani 1 1 d . . .
O4 O 0.35747(7) 0.57078(17) 0.20704(15) 0.0216(2) Uani 1 1 d . . .
O3 O 0.38477(8) 0.95703(17) 0.42544(15) 0.0251(3) Uani 1 1 d . . .
H3 H 0.1960(14) 0.002(4) 0.454(3) 0.039(6) Uiso 1 1 d . . .
C8 C 0.35225(8) 1.0075(2) 0.55669(19) 0.0140(3) Uani 1 1 d . . .
H6 H 0.2789(11) 0.625(3) 0.534(3) 0.024(5) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   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
Zn1 O2 1.9246(11) . ?
Zn1 O4 1.9315(11) . ?
Zn1 O3 1.9443(11) . ?
Zn1 O1 2.1050(10) . ?
Zn1 O1 2.4055(11) 4_575 ?
Cl2 C2 1.7183(17) . ?
Cl1 C1 1.7235(17) . ?
C4 C3 1.387(2) . ?
C4 C5 1.395(2) . ?
C4 C8 1.506(2) 1_545 ?
C5 C6 1.391(2) . ?
C5 C7 1.498(2) . ?
C6 C1 1.383(2) . ?
C6 H6 0.97(2) . ?
C1 C2 1.391(3) . ?
C2 C3 1.385(2) . ?
C3 H3 0.96(2) . ?
C7 O2 1.2555(18) 3_666 ?
C7 O1 1.2686(18) . ?
O1 Zn1 2.4055(11) 4_576 ?
O2 C7 1.2554(18) 3_666 ?
O4 C8 1.2471(18) 4_575 ?
O3 C8 1.2528(17) . ?
C8 O4 1.2471(18) 4_576 ?
C8 C4 1.506(2) 1_565 ?

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
O2 Zn1 O4 126.31(5) . . ?
O2 Zn1 O3 118.90(5) . . ?
O4 Zn1 O3 111.71(6) . . ?
O2 Zn1 O1 98.85(5) . . ?
O4 Zn1 O1 91.64(5) . . ?
O3 Zn1 O1 96.85(5) . . ?
O2 Zn1 O1 86.80(4) . 4_575 ?
O4 Zn1 O1 87.03(4) . 4_575 ?
O3 Zn1 O1 78.05(4) . 4_575 ?
O1 Zn1 O1 173.79(5) . 4_575 ?
C3 C4 C5 119.96(14) . . ?
C3 C4 C8 116.52(14) . 1_545 ?
C5 C4 C8 123.52(13) . 1_545 ?
C6 C5 C4 119.19(14) . . ?
C6 C5 C7 120.00(13) . . ?
C4 C5 C7 120.81(13) . . ?
C1 C6 C5 120.76(15) . . ?
C1 C6 H6 120.4(12) . . ?
C5 C6 H6 118.9(12) . . ?
C6 C1 C2 119.83(15) . . ?
C6 C1 Cl1 119.28(14) . . ?
C2 C1 Cl1 120.89(13) . . ?
C3 C2 C1 119.74(15) . . ?
C3 C2 Cl2 118.68(13) . . ?
C1 C2 Cl2 121.57(13) . . ?
C2 C3 C4 120.49(15) . . ?
C2 C3 H3 116.0(14) . . ?
C4 C3 H3 123.4(14) . . ?
O2 C7 O1 124.06(13) 3_666 . ?
O2 C7 C5 115.82(13) 3_666 . ?
O1 C7 C5 120.11(13) . . ?
C7 O1 Zn1 127.25(9) . . ?
C7 O1 Zn1 118.71(9) . 4_576 ?
Zn1 O1 Zn1 112.29(5) . 4_576 ?
C7 O2 Zn1 126.93(10) 3_666 . ?
C8 O4 Zn1 135.52(10) 4_575 . ?
C8 O3 Zn1 136.88(11) . . ?
O4 C8 O3 126.84(14) 4_576 . ?
O4 C8 C4 115.83(12) 4_576 1_565 ?
O3 C8 C4 117.12(13) . 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C5 C6 1.4(2) . . . . ?
C8 C4 C5 C6 -178.86(14) 1_545 . . . ?
C3 C4 C5 C7 -177.91(14) . . . . ?
C8 C4 C5 C7 1.8(2) 1_545 . . . ?
C4 C5 C6 C1 -1.5(2) . . . . ?
C7 C5 C6 C1 177.90(15) . . . . ?
C5 C6 C1 C2 0.3(3) . . . . ?
C5 C6 C1 Cl1 -179.57(13) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
Cl1 C1 C2 C3 -179.24(14) . . . . ?
C6 C1 C2 Cl2 -178.03(14) . . . . ?
Cl1 C1 C2 Cl2 1.8(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
Cl2 C2 C3 C4 178.06(13) . . . . ?
C5 C4 C3 C2 -0.3(2) . . . . ?
C8 C4 C3 C2 -179.98(15) 1_545 . . . ?
C6 C5 C7 O2 169.85(14) . . . 3_666 ?
C4 C5 C7 O2 -10.8(2) . . . 3_666 ?
C6 C5 C7 O1 -9.9(2) . . . . ?
C4 C5 C7 O1 169.42(13) . . . . ?
O2 C7 O1 Zn1 107.42(15) 3_666 . . . ?
C5 C7 O1 Zn1 -72.81(16) . . . . ?
O2 C7 O1 Zn1 -88.86(15) 3_666 . . 4_576 ?
C5 C7 O1 Zn1 90.91(14) . . . 4_576 ?
O2 Zn1 O1 C7 -104.46(12) . . . . ?
O4 Zn1 O1 C7 22.70(12) . . . . ?
O3 Zn1 O1 C7 134.79(12) . . . . ?
O1 Zn1 O1 C7 100.2(3) 4_575 . . . ?
O2 Zn1 O1 Zn1 90.95(5) . . . 4_576 ?
O4 Zn1 O1 Zn1 -141.89(5) . . . 4_576 ?
O3 Zn1 O1 Zn1 -29.80(6) . . . 4_576 ?
O1 Zn1 O1 Zn1 -64.4(4) 4_575 . . 4_576 ?
O4 Zn1 O2 C7 -61.41(15) . . . 3_666 ?
O3 Zn1 O2 C7 140.17(13) . . . 3_666 ?
O1 Zn1 O2 C7 37.23(14) . . . 3_666 ?
O1 Zn1 O2 C7 -145.36(14) 4_575 . . 3_666 ?
O2 Zn1 O4 C8 -32.10(18) . . . 4_575 ?
O3 Zn1 O4 C8 127.63(15) . . . 4_575 ?
O1 Zn1 O4 C8 -134.33(15) . . . 4_575 ?
O1 Zn1 O4 C8 51.74(15) 4_575 . . 4_575 ?
O2 Zn1 O3 C8 -109.18(17) . . . . ?
O4 Zn1 O3 C8 89.42(17) . . . . ?
O1 Zn1 O3 C8 -5.10(17) . . . . ?
O1 Zn1 O3 C8 171.30(17) 4_575 . . . ?
Zn1 O3 C8 O4 17.2(3) . . . 4_576 ?
Zn1 O3 C8 C4 -157.32(12) . . . 1_565 ?


# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1020345'
_audit_update_record             
;
2014-08-20 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;

_audit_creation_date             2014-03-27T16:16:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'C8 H2 Cd Cl2 O4'
_chemical_formula_moiety         'C8 H2 Cd Cl2 O4'
_chemical_formula_sum            'C8 H2 Cd Cl2 O4'
_chemical_formula_weight         345.4
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/a
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   7.882(5)
_cell_length_b                   7.035(5)
_cell_length_c                   16.863(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.547(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     927.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3465
_cell_measurement_theta_min      2.731
_cell_measurement_theta_max      25.085
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_T_max  0.7452

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_number            4523
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             1645
_reflns_number_gt                1575
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker Instrument Service v2011.2.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0283P)²+1.6020P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1645
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
#                   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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cd Cd -0.8075 1.2024 '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
Cd1 Cd 0.20063(3) 0.11386(3) 0.559475(13) 0.01847(10) Uani 1 1 d . . .
Cl2 Cl 0.6532(2) -0.11680(18) 0.94351(6) 0.0635(4) Uani 1 1 d . . .
Cl1 Cl 0.55413(18) -0.53554(16) 0.88380(6) 0.0552(3) Uani 1 1 d . . .
O3 O 0.4932(3) 0.1273(3) 0.58229(14) 0.0257(5) Uani 1 1 d . . .
O1 O 0.4446(3) -0.4456(3) 0.57194(13) 0.0228(5) Uani 1 1 d . . .
O2 O 0.2853(3) -0.1929(3) 0.55848(14) 0.0246(5) Uani 1 1 d . . .
O4 O 0.6982(3) 0.2200(3) 0.67506(15) 0.0301(6) Uani 1 1 d . . .
C8 C 0.5760(4) 0.1093(4) 0.6512(2) 0.0204(7) Uani 1 1 d . . .
C4 C 0.5408(4) -0.0504(5) 0.70683(19) 0.0190(6) Uani 1 1 d . . .
C2 C 0.5916(5) -0.1643(6) 0.8437(2) 0.0340(8) Uani 1 1 d . . .
C6 C 0.4869(5) -0.3788(5) 0.7378(2) 0.0256(8) Uani 1 1 d . . .
H6 H 0.4535 -0.5006 0.7209 0.031 Uiso 1 1 calc R . .
C7 C 0.4017(4) -0.2888(4) 0.59906(18) 0.0176(6) Uani 1 1 d . . .
C3 C 0.5953(5) -0.0203(5) 0.7881(2) 0.0291(8) Uani 1 1 d . . .
H3 H 0.6351 0.0992 0.8052 0.035 Uiso 1 1 calc R . .
C5 C 0.4787(4) -0.2315(4) 0.68199(18) 0.0192(6) Uani 1 1 d . . .
C1 C 0.5441(5) -0.3464(5) 0.8178(2) 0.0300(8) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   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
Cd1 O2 2.260(3) . ?
Cd1 O4 2.275(3) 4_565 ?
Cd1 O3 2.290(3) . ?
Cd1 O1 2.373(2) 4 ?
Cd1 O1 2.394(2) 2_556 ?
Cd1 O2 2.424(2) 2_556 ?
Cd1 O3 2.510(3) 4_565 ?
Cd1 C8 2.748(3) 4_565 ?
Cl2 C2 1.723(4) . ?
Cl1 C1 1.730(4) . ?
O3 C8 1.263(4) . ?
O3 Cd1 2.510(3) 4_665 ?
O1 C7 1.257(4) . ?
O1 Cd1 2.373(2) 4_655 ?
O1 Cd1 2.394(2) 2_546 ?
O2 C7 1.265(4) . ?
O2 Cd1 2.424(2) 2_546 ?
O4 C8 1.262(4) . ?
O4 Cd1 2.275(2) 4_665 ?
C8 C4 1.512(5) . ?
C8 Cd1 2.748(3) 4_665 ?
C4 C3 1.397(5) . ?
C4 C5 1.409(5) . ?
C2 C3 1.383(5) . ?
C2 C1 1.389(5) . ?
C6 C1 1.384(5) . ?
C6 C5 1.395(5) . ?
C7 C5 1.505(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
_geom_angle_publ_flag
O2 Cd1 O4 122.20(9) . 4_565 ?
O2 Cd1 O3 75.46(8) . . ?
O4 Cd1 O3 87.51(9) 4_565 . ?
O2 Cd1 O1 77.28(9) . 4 ?
O4 Cd1 O1 94.43(9) 4_565 4 ?
O3 Cd1 O1 148.82(8) . 4 ?
O2 Cd1 O1 86.09(8) . 2_556 ?
O4 Cd1 O1 145.71(8) 4_565 2_556 ?
O3 Cd1 O1 120.75(8) . 2_556 ?
O1 Cd1 O1 71.70(9) 4 2_556 ?
O2 Cd1 O2 118.96(5) . 2_556 ?
O4 Cd1 O2 114.92(10) 4_565 2_556 ?
O3 Cd1 O2 87.76(8) . 2_556 ?
O1 Cd1 O2 118.92(8) 4 2_556 ?
O1 Cd1 O2 53.57(8) 2_556 2_556 ?
O2 Cd1 O3 153.23(8) . 4_565 ?
O4 Cd1 O3 54.33(8) 4_565 4_565 ?
O3 Cd1 O3 127.31(6) . 4_565 ?
O1 Cd1 O3 76.67(9) 4 4_565 ?
O1 Cd1 O3 91.54(8) 2_556 4_565 ?
O2 Cd1 O3 79.62(9) 2_556 4_565 ?
O2 Cd1 C8 143.98(9) . 4_565 ?
O4 Cd1 C8 27.06(9) 4_565 4_565 ?
O3 Cd1 C8 107.62(9) . 4_565 ?
O1 Cd1 C8 86.13(9) 4 4_565 ?
O1 Cd1 C8 118.85(9) 2_556 4_565 ?
O2 Cd1 C8 97.06(10) 2_556 4_565 ?
O3 Cd1 C8 27.31(9) 4_565 4_565 ?
C8 O3 Cd1 122.5(2) . . ?
C8 O3 Cd1 86.91(19) . 4_665 ?
Cd1 O3 Cd1 131.77(10) . 4_665 ?
C7 O1 Cd1 137.9(2) . 4_655 ?
C7 O1 Cd1 93.70(18) . 2_546 ?
Cd1 O1 Cd1 108.30(9) 4_655 2_546 ?
C7 O2 Cd1 134.4(2) . . ?
C7 O2 Cd1 92.10(18) . 2_546 ?
Cd1 O2 Cd1 125.96(10) . 2_546 ?
C8 O4 Cd1 97.8(2) . 4_665 ?
O4 C8 O3 120.7(3) . . ?
O4 C8 C4 117.1(3) . . ?
O3 C8 C4 122.1(3) . . ?
O4 C8 Cd1 55.09(17) . 4_665 ?
O3 C8 Cd1 65.78(17) . 4_665 ?
C4 C8 Cd1 169.7(2) . 4_665 ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C8 116.0(3) . . ?
C5 C4 C8 124.9(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 Cl2 119.5(3) . . ?
C1 C2 Cl2 121.0(3) . . ?
C1 C6 C5 121.0(3) . . ?
O1 C7 O2 118.8(3) . . ?
O1 C7 C5 118.6(3) . . ?
O2 C7 C5 122.4(3) . . ?
C2 C3 C4 121.5(3) . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 C7 113.9(3) . . ?
C4 C5 C7 126.9(3) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 Cl1 118.8(3) . . ?
C2 C1 Cl1 121.3(3) . . ?


# END of CIF
