# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1400307'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H6 Cd K2 N2 O8'
_chemical_formula_weight         520.81

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'
K K 0.2009 0.2494 '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           tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   14.3031(5)
_cell_length_b                   14.3031(5)
_cell_length_c                   16.4279(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3360.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5003
_cell_measurement_theta_min      2.0136
_cell_measurement_theta_max      27.4662

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8617
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13939
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         27.46
_reflns_number_total             1903
_reflns_number_gt                1592
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1064P)²+9.9842P] 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         1903
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003

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 0.5000 0.2500 -0.34233(3) 0.0251(2) Uani 1 2 d S . .
K1 K 0.58285(11) 0.10362(13) -0.51532(15) 0.0764(7) Uani 1 1 d . . .
O3 O 0.5114(4) -0.0438(3) -0.3343(3) 0.0594(15) Uani 1 1 d . . .
N1 N 0.4177(3) 0.1606(3) -0.2482(3) 0.0319(9) Uani 1 1 d . . .
O4 O 0.5629(3) 0.1028(3) -0.3405(3) 0.0392(10) Uani 1 1 d . . .
O1 O 0.3351(3) -0.1503(3) -0.2231(4) 0.0621(15) Uani 1 1 d . . .
C1 C 0.4340(3) 0.0684(3) -0.2521(3) 0.0247(9) Uani 1 1 d . . .
C5 C 0.3499(4) 0.1924(4) -0.1988(4) 0.0403(13) Uani 1 1 d . . .
H5A H 0.3394 0.2565 -0.1957 0.048 Uiso 1 1 calc R . .
C6 C 0.5091(4) 0.0392(3) -0.3142(3) 0.0333(11) Uani 1 1 d . . .
C4 C 0.2951(4) 0.1331(4) -0.1524(4) 0.0423(13) Uani 1 1 d . . .
H4A H 0.2473 0.1564 -0.1199 0.051 Uiso 1 1 calc R . .
C2 C 0.3835(3) 0.0045(3) -0.2052(3) 0.0269(10) Uani 1 1 d . . .
C3 C 0.3133(4) 0.0387(4) -0.1556(4) 0.0382(12) Uani 1 1 d . . .
H3A H 0.2781 -0.0024 -0.1242 0.046 Uiso 1 1 calc R . .
O2 O 0.4792(3) -0.1267(3) -0.1766(3) 0.0382(9) Uani 1 1 d . . .
C7 C 0.4013(4) -0.0995(3) -0.2036(3) 0.0301(10) Uani 1 1 d . . .


_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 2.261(4) 7_444 ?
Cd1 O2 2.261(4) 4_554 ?
Cd1 O4 2.290(4) . ?
Cd1 O4 2.290(4) 6_554 ?
Cd1 N1 2.326(4) 6_554 ?
Cd1 N1 2.326(4) . ?
Cd1 K1 3.7235(18) . ?
Cd1 K1 3.7235(18) 6_554 ?
K1 O1 2.714(5) 7_444 ?
K1 O1 2.717(5) 15_654 ?
K1 O3 2.850(6) 4_554 ?
K1 O2 2.860(4) 4_554 ?
K1 O4 2.886(5) . ?
K1 O3 2.942(6) 9_654 ?
K1 K1 3.828(3) 9_654 ?
K1 K1 4.812(4) 6_554 ?
K1 K1 4.956(5) 11_664 ?
K1 K1 4.956(5) 16_654 ?
O3 C6 1.232(7) . ?
O3 K1 2.850(6) 3_545 ?
O3 K1 2.942(6) 9_654 ?
N1 C1 1.342(6) . ?
N1 C5 1.343(7) . ?
O4 C6 1.267(6) . ?
O1 C7 1.236(6) . ?
O1 K1 2.714(5) 8_444 ?
O1 K1 2.717(5) 12_655 ?
C1 C2 1.396(6) . ?
C1 C6 1.540(7) . ?
C5 C4 1.384(8) . ?
C4 C3 1.376(8) . ?
C2 C3 1.382(7) . ?
C2 C7 1.510(7) . ?
O2 C7 1.261(6) . ?
O2 Cd1 2.261(4) 3_545 ?
O2 K1 2.860(4) 3_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
O2 Cd1 O2 104.5(2) 7_444 4_554 ?
O2 Cd1 O4 101.15(16) 7_444 . ?
O2 Cd1 O4 79.79(14) 4_554 . ?
O2 Cd1 O4 79.79(14) 7_444 6_554 ?
O2 Cd1 O4 101.15(16) 4_554 6_554 ?
O4 Cd1 O4 178.5(2) . 6_554 ?
O2 Cd1 N1 150.91(14) 7_444 6_554 ?
O2 Cd1 N1 86.57(15) 4_554 6_554 ?
O4 Cd1 N1 107.32(16) . 6_554 ?
O4 Cd1 N1 71.62(14) 6_554 6_554 ?
O2 Cd1 N1 86.57(15) 7_444 . ?
O2 Cd1 N1 150.91(14) 4_554 . ?
O4 Cd1 N1 71.62(14) . . ?
O4 Cd1 N1 107.32(16) 6_554 . ?
N1 Cd1 N1 96.7(2) 6_554 . ?
O2 Cd1 K1 72.96(11) 7_444 . ?
O2 Cd1 K1 50.11(10) 4_554 . ?
O4 Cd1 K1 50.81(11) . . ?
O4 Cd1 K1 130.71(12) 6_554 . ?
N1 Cd1 K1 130.95(11) 6_554 . ?
N1 Cd1 K1 111.07(11) . . ?
O2 Cd1 K1 50.11(10) 7_444 6_554 ?
O2 Cd1 K1 72.96(11) 4_554 6_554 ?
O4 Cd1 K1 130.71(12) . 6_554 ?
O4 Cd1 K1 50.81(11) 6_554 6_554 ?
N1 Cd1 K1 111.07(11) 6_554 6_554 ?
N1 Cd1 K1 130.95(11) . 6_554 ?
K1 Cd1 K1 80.50(8) . 6_554 ?
O1 K1 O1 90.35(13) 7_444 15_654 ?
O1 K1 O3 139.74(17) 7_444 4_554 ?
O1 K1 O3 126.18(16) 15_654 4_554 ?
O1 K1 O2 98.38(13) 7_444 4_554 ?
O1 K1 O2 148.06(19) 15_654 4_554 ?
O3 K1 O2 60.74(12) 4_554 4_554 ?
O1 K1 O4 69.53(16) 7_444 . ?
O1 K1 O4 94.25(18) 15_654 . ?
O3 K1 O4 117.37(13) 4_554 . ?
O2 K1 O4 61.07(12) 4_554 . ?
O1 K1 O3 75.24(16) 7_444 9_654 ?
O1 K1 O3 72.12(16) 15_654 9_654 ?
O3 K1 O3 98.45(14) 4_554 9_654 ?
O2 K1 O3 139.82(15) 4_554 9_654 ?
O4 K1 O3 142.10(14) . 9_654 ?
O1 K1 Cd1 63.49(11) 7_444 . ?
O1 K1 Cd1 129.81(16) 15_654 . ?
O3 K1 Cd1 96.88(10) 4_554 . ?
O2 K1 Cd1 37.35(8) 4_554 . ?
O4 K1 Cd1 37.95(8) . . ?
O3 K1 Cd1 131.19(11) 9_654 . ?
O1 K1 K1 45.21(10) 7_444 9_654 ?
O1 K1 K1 45.15(10) 15_654 9_654 ?
O3 K1 K1 163.71(14) 4_554 9_654 ?
O2 K1 K1 134.87(12) 4_554 9_654 ?
O4 K1 K1 78.74(12) . 9_654 ?
O3 K1 K1 66.51(10) 9_654 9_654 ?
Cd1 K1 K1 97.93(7) . 9_654 ?
O1 K1 K1 67.11(11) 7_444 6_554 ?
O1 K1 K1 155.28(11) 15_654 6_554 ?
O3 K1 K1 73.47(11) 4_554 6_554 ?
O2 K1 K1 51.08(10) 4_554 6_554 ?
O4 K1 K1 87.42(9) . 6_554 ?
O3 K1 K1 91.57(10) 9_654 6_554 ?
Cd1 K1 K1 49.75(4) . 6_554 ?
K1 K1 K1 111.65(7) 9_654 6_554 ?
O1 K1 K1 64.36(14) 7_444 11_664 ?
O1 K1 K1 100.95(14) 15_654 11_664 ?
O3 K1 K1 89.78(12) 4_554 11_664 ?
O2 K1 K1 110.55(10) 4_554 11_664 ?
O4 K1 K1 131.22(10) . 11_664 ?
O3 K1 K1 30.62(10) 9_654 11_664 ?
Cd1 K1 K1 103.96(4) . 11_664 ?
K1 K1 K1 80.10(8) 9_654 11_664 ?
K1 K1 K1 60.96(2) 6_554 11_664 ?
O1 K1 K1 115.25(14) 7_444 16_654 ?
O1 K1 K1 126.18(16) 15_654 16_654 ?
O3 K1 K1 31.71(11) 4_554 16_654 ?
O2 K1 K1 77.31(9) 4_554 16_654 ?
O4 K1 K1 138.11(10) . 16_654 ?
O3 K1 K1 70.48(10) 9_654 16_654 ?
Cd1 K1 K1 103.96(4) . 16_654 ?
K1 K1 K1 136.17(10) 9_654 16_654 ?
K1 K1 K1 60.96(2) 6_554 16_654 ?
K1 K1 K1 58.08(4) 11_664 16_654 ?
C6 O3 K1 120.6(4) . 3_545 ?
C6 O3 K1 119.5(4) . 9_654 ?
K1 O3 K1 117.67(17) 3_545 9_654 ?
C1 N1 C5 119.2(5) . . ?
C1 N1 Cd1 114.9(3) . . ?
C5 N1 Cd1 125.5(3) . . ?
C6 O4 Cd1 115.2(3) . . ?
C6 O4 K1 113.7(4) . . ?
Cd1 O4 K1 91.25(14) . . ?
C7 O1 K1 123.9(4) . 8_444 ?
C7 O1 K1 146.2(4) . 12_655 ?
K1 O1 K1 89.65(13) 8_444 12_655 ?
N1 C1 C2 121.8(4) . . ?
N1 C1 C6 114.8(4) . . ?
C2 C1 C6 123.3(4) . . ?
N1 C5 C4 122.3(5) . . ?
O3 C6 O4 125.7(5) . . ?
O3 C6 C1 117.3(5) . . ?
O4 C6 C1 117.0(4) . . ?
C3 C4 C5 118.3(5) . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 C7 117.5(4) . . ?
C1 C2 C7 124.5(5) . . ?
C4 C3 C2 120.4(5) . . ?
C7 O2 Cd1 125.0(3) . 3_545 ?
C7 O2 K1 128.4(4) . 3_545 ?
Cd1 O2 K1 92.55(13) 3_545 3_545 ?
O1 C7 O2 125.9(5) . . ?
O1 C7 C2 116.5(5) . . ?
O2 C7 C2 117.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.664
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.299
