# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1056408'
_audit_update_record             
;
2015-03-27 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'Cd3(SO4)2(C6H5N2O2)2(H2O)4' 
;
_chemical_name_common            Cd3(SO4)2(C6H5N2O2)2(H2O)4
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Cd3(SO4)2(C6H5N2O2)2(H2O)4
_chemical_formula_sum            'C12 H26 Cd3 N4 O20 S2'
_chemical_formula_weight         947.69

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   16.934(7)
_cell_length_b                   10.365(4)
_cell_length_c                   7.251(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.875(9)
_cell_angle_gamma                90.00
_cell_volume                     1271.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3892
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11085
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.35
_reflns_number_total             2333
_reflns_number_gt                2265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'



_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)+(0.0793P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2333
_refine_ls_number_parameters     211
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.318188(14) 0.56187(2) 0.71519(3) 0.01385(15) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.5000 0.5000 0.01594(15) Uani 1 2 d S . .
S1 S 0.13394(5) 0.52237(8) 0.89084(12) 0.0125(2) Uani 1 1 d . . .
O1W O 0.26215(15) 0.7796(3) 0.6868(4) 0.0212(6) Uani 1 1 d D . .
H1WA H 0.2209(14) 0.784(5) 0.615(5) 0.032 Uiso 1 1 d D . .
H1WB H 0.2977(17) 0.814(4) 0.624(5) 0.032 Uiso 1 1 d D . .
O1 O 0.59353(15) 0.3640(2) 0.4806(4) 0.0201(6) Uani 1 1 d . . .
O2 O 0.61456(14) 0.1545(2) 0.5335(4) 0.0169(5) Uani 1 1 d . . .
O2W O 0.23465(15) 0.5274(3) 0.4533(4) 0.0221(6) Uani 1 1 d D . .
H2WA H 0.237(3) 0.581(4) 0.366(5) 0.033 Uiso 1 1 d D . .
H2WB H 0.1857(9) 0.518(5) 0.469(6) 0.033 Uiso 1 1 d D . .
O3W O -0.08049(19) 0.6419(3) 0.6522(4) 0.0284(6) Uani 1 1 d D . .
H3WA H -0.082(3) 0.636(4) 0.7696(17) 0.043 Uiso 1 1 d D . .
H3WB H -0.079(3) 0.7235(13) 0.637(6) 0.043 Uiso 1 1 d D . .
O4W O 0.0461(2) 0.6569(3) 0.3264(4) 0.0390(8) Uani 1 1 d D . .
H4WA H 0.073(3) 0.720(4) 0.370(7) 0.058 Uiso 1 1 d D . .
H4WB H 0.065(3) 0.648(6) 0.221(4) 0.058 Uiso 1 1 d D . .
O11 O 0.22113(14) 0.5009(2) 0.8994(4) 0.0183(6) Uani 1 1 d . . .
O12 O 0.09449(17) 0.4112(3) 0.9684(4) 0.0271(6) Uani 1 1 d . . .
O13 O 0.11838(16) 0.6408(3) 0.9980(4) 0.0225(6) Uani 1 1 d . . .
O14 O 0.10693(17) 0.5441(3) 0.6959(4) 0.0258(6) Uani 1 1 d . . .
C1 C 0.3398(2) 0.2431(3) 0.7357(5) 0.0147(7) Uani 1 1 d . . .
C2 C 0.3794(2) 0.1258(3) 0.7059(5) 0.0167(7) Uani 1 1 d . . .
H2A H 0.3547 0.0476 0.7282 0.020 Uiso 1 1 calc R . .
C3 C 0.4546(2) 0.1278(3) 0.6438(5) 0.0154(7) Uani 1 1 d . . .
H3A H 0.4812 0.0509 0.6246 0.018 Uiso 1 1 calc R . .
C4 C 0.49125(19) 0.2460(3) 0.6094(5) 0.0132(7) Uani 1 1 d . . .
C5 C 0.4478(2) 0.3566(3) 0.6369(5) 0.0129(7) Uani 1 1 d . . .
H5A H 0.4710 0.4353 0.6101 0.015 Uiso 1 1 calc R . .
C6 C 0.57221(19) 0.2551(3) 0.5373(5) 0.0126(7) Uani 1 1 d . . .
N1 N 0.37410(17) 0.3584(3) 0.7000(4) 0.0132(6) Uani 1 1 d . . .
N2 N 0.26695(18) 0.2421(3) 0.7983(5) 0.0248(7) Uani 1 1 d . . .
H2B H 0.2426 0.3137 0.8154 0.030 Uiso 1 1 calc R . .
H2C H 0.2444 0.1700 0.8216 0.030 Uiso 1 1 calc R . .


_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 O1 2.248(3) 3_666 ?
Cd1 O11 2.259(3) . ?
Cd1 O2 2.309(3) 2_656 ?
Cd1 N1 2.317(3) . ?
Cd1 O2W 2.338(3) . ?
Cd1 O1W 2.453(3) . ?
Cd2 O4W 2.222(3) . ?
Cd2 O4W 2.222(3) 3_566 ?
Cd2 O14 2.291(3) . ?
Cd2 O14 2.291(3) 3_566 ?
Cd2 O3W 2.321(3) 3_566 ?
Cd2 O3W 2.321(3) . ?
S1 O12 1.459(3) . ?
S1 O14 1.481(3) . ?
S1 O13 1.484(3) . ?
S1 O11 1.491(3) . ?
O1W H1WA 0.851(10) . ?
O1W H1WB 0.851(10) . ?
O1 C6 1.261(4) . ?
O1 Cd1 2.248(3) 3_666 ?
O2 C6 1.266(4) . ?
O2 Cd1 2.309(3) 2_646 ?
O2W H2WA 0.849(10) . ?
O2W H2WB 0.847(10) . ?
O3W H3WA 0.855(10) . ?
O3W H3WB 0.854(10) . ?
O4W H4WA 0.855(10) . ?
O4W H4WB 0.852(10) . ?
C1 N2 1.336(5) . ?
C1 N1 1.359(5) . ?
C1 C2 1.410(5) . ?
C2 C3 1.372(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(5) . ?
C4 C6 1.495(4) . ?
C5 N1 1.351(5) . ?
C5 H5A 0.9300 . ?
N2 H2B 0.8600 . ?
N2 H2C 0.8600 . ?

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
O1 Cd1 O11 174.52(9) 3_666 . ?
O1 Cd1 O2 92.22(10) 3_666 2_656 ?
O11 Cd1 O2 89.68(10) . 2_656 ?
O1 Cd1 N1 89.69(10) 3_666 . ?
O11 Cd1 N1 94.87(10) . . ?
O2 Cd1 N1 103.28(10) 2_656 . ?
O1 Cd1 O2W 86.21(10) 3_666 . ?
O11 Cd1 O2W 90.51(10) . . ?
O2 Cd1 O2W 163.54(10) 2_656 . ?
N1 Cd1 O2W 93.10(10) . . ?
O1 Cd1 O1W 84.23(9) 3_666 . ?
O11 Cd1 O1W 90.97(9) . . ?
O2 Cd1 O1W 81.78(9) 2_656 . ?
N1 Cd1 O1W 172.27(10) . . ?
O2W Cd1 O1W 81.76(9) . . ?
O4W Cd2 O4W 180.0 . 3_566 ?
O4W Cd2 O14 85.18(12) . . ?
O4W Cd2 O14 94.82(12) 3_566 . ?
O4W Cd2 O14 94.82(12) . 3_566 ?
O4W Cd2 O14 85.18(12) 3_566 3_566 ?
O14 Cd2 O14 180.0 . 3_566 ?
O4W Cd2 O3W 87.89(12) . 3_566 ?
O4W Cd2 O3W 92.11(12) 3_566 3_566 ?
O14 Cd2 O3W 87.50(11) . 3_566 ?
O14 Cd2 O3W 92.50(11) 3_566 3_566 ?
O4W Cd2 O3W 92.11(12) . . ?
O4W Cd2 O3W 87.89(12) 3_566 . ?
O14 Cd2 O3W 92.50(11) . . ?
O14 Cd2 O3W 87.50(11) 3_566 . ?
O3W Cd2 O3W 180.00(12) 3_566 . ?
O12 S1 O14 111.26(17) . . ?
O12 S1 O13 110.79(17) . . ?
O14 S1 O13 108.65(17) . . ?
O12 S1 O11 109.75(16) . . ?
O14 S1 O11 108.66(16) . . ?
O13 S1 O11 107.64(15) . . ?
Cd1 O1W H1WA 114(3) . . ?
Cd1 O1W H1WB 99(3) . . ?
H1WA O1W H1WB 103(2) . . ?
C6 O1 Cd1 136.2(2) . 3_666 ?
C6 O2 Cd1 125.7(2) . 2_646 ?
Cd1 O2W H2WA 118(3) . . ?
Cd1 O2W H2WB 118(3) . . ?
H2WA O2W H2WB 105(2) . . ?
Cd2 O3W H3WA 118(3) . . ?
Cd2 O3W H3WB 123(3) . . ?
H3WA O3W H3WB 101(2) . . ?
Cd2 O4W H4WA 123(4) . . ?
Cd2 O4W H4WB 126(4) . . ?
H4WA O4W H4WB 101(2) . . ?
S1 O11 Cd1 133.00(16) . . ?
S1 O14 Cd2 139.30(18) . . ?
N2 C1 N1 118.8(3) . . ?
N2 C1 C2 120.0(3) . . ?
N1 C1 C2 121.2(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C6 120.1(3) . . ?
C3 C4 C6 122.7(3) . . ?
N1 C5 C4 124.6(3) . . ?
N1 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
O1 C6 O2 124.0(3) . . ?
O1 C6 C4 117.0(3) . . ?
O2 C6 C4 119.1(3) . . ?
C5 N1 C1 117.6(3) . . ?
C5 N1 Cd1 114.5(2) . . ?
C1 N1 Cd1 127.7(2) . . ?
C1 N2 H2B 120.0 . . ?
C1 N2 H2C 120.0 . . ?
H2B N2 H2C 120.0 . . ?

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
O12 S1 O11 Cd1 147.3(2) . . . . ?
O14 S1 O11 Cd1 25.4(3) . . . . ?
O13 S1 O11 Cd1 -92.1(2) . . . . ?
O1 Cd1 O11 S1 14.9(11) 3_666 . . . ?
O2 Cd1 O11 S1 125.3(2) 2_656 . . . ?
N1 Cd1 O11 S1 -131.4(2) . . . . ?
O2W Cd1 O11 S1 -38.2(2) . . . . ?
O1W Cd1 O11 S1 43.5(2) . . . . ?
O12 S1 O14 Cd2 23.7(3) . . . . ?
O13 S1 O14 Cd2 -98.5(3) . . . . ?
O11 S1 O14 Cd2 144.6(3) . . . . ?
O4W Cd2 O14 S1 161.2(3) . . . . ?
O4W Cd2 O14 S1 -18.8(3) 3_566 . . . ?
O14 Cd2 O14 S1 -38(87) 3_566 . . . ?
O3W Cd2 O14 S1 -110.7(3) 3_566 . . . ?
O3W Cd2 O14 S1 69.3(3) . . . . ?
N2 C1 C2 C3 -179.2(4) . . . . ?
N1 C1 C2 C3 1.5(6) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C2 C3 C4 C6 -178.4(3) . . . . ?
C3 C4 C5 N1 2.3(5) . . . . ?
C6 C4 C5 N1 179.4(3) . . . . ?
Cd1 O1 C6 O2 22.2(6) 3_666 . . . ?
Cd1 O1 C6 C4 -156.6(2) 3_666 . . . ?
Cd1 O2 C6 O1 104.3(4) 2_646 . . . ?
Cd1 O2 C6 C4 -76.9(3) 2_646 . . . ?
C5 C4 C6 O1 -9.3(5) . . . . ?
C3 C4 C6 O1 167.7(3) . . . . ?
C5 C4 C6 O2 171.8(3) . . . . ?
C3 C4 C6 O2 -11.2(5) . . . . ?
C4 C5 N1 C1 -1.2(5) . . . . ?
C4 C5 N1 Cd1 -177.3(3) . . . . ?
N2 C1 N1 C5 179.9(3) . . . . ?
C2 C1 N1 C5 -0.7(5) . . . . ?
N2 C1 N1 Cd1 -4.6(5) . . . . ?
C2 C1 N1 Cd1 174.8(3) . . . . ?
O1 Cd1 N1 C5 18.6(2) 3_666 . . . ?
O11 Cd1 N1 C5 -164.4(2) . . . . ?
O2 Cd1 N1 C5 -73.6(2) 2_656 . . . ?
O2W Cd1 N1 C5 104.8(2) . . . . ?
O1W Cd1 N1 C5 56.7(8) . . . . ?
O1 Cd1 N1 C1 -157.0(3) 3_666 . . . ?
O11 Cd1 N1 C1 20.0(3) . . . . ?
O2 Cd1 N1 C1 110.8(3) 2_656 . . . ?
O2W Cd1 N1 C1 -70.8(3) . . . . ?
O1W Cd1 N1 C1 -118.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.802
_refine_diff_density_min         -3.391
_refine_diff_density_rms         0.401

