# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1479792'
_audit_update_record             
;
2016-09-29 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        {[Cd(L)(DMF)(H2O)2].H2O}n
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 Cd N2 O8'
_chemical_formula_sum            'C26 H27 Cd N2 O8'
_chemical_formula_weight         607.89

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.019(4)
_cell_length_b                   7.2862(13)
_cell_length_c                   20.303(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.340(3)
_cell_angle_gamma                90
_cell_volume                     2542.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6223
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            'faint yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.912
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            31120
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.008
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5757
_reflns_number_gt                4669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+3.4475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5757
_refine_ls_number_parameters     352
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.011
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.08029(2) 0.74236(3) 0.45634(2) 0.03019(8) Uani 1 1 d D . . . .
O1 O 0.06591(12) 0.6579(4) 0.32504(11) 0.0454(5) Uani 1 1 d D . . . .
C4 C 0.14048(15) 0.7054(4) 0.22833(14) 0.0284(5) Uani 1 1 d . . . . .
H4A H 0.0864 0.7061 0.2058 0.034 Uiso 1 1 calc R U . . .
C8 C 0.13677(16) 0.7012(4) 0.35059(15) 0.0296(5) Uani 1 1 d . . . . .
C5 C 0.18011(15) 0.6975(4) 0.30369(14) 0.0277(5) Uani 1 1 d . . . . .
C9 C 0.14235(16) 0.7771(4) 0.60489(14) 0.0299(6) Uani 1 1 d . . . . .
C1 C 0.30378(15) 0.6899(4) 0.29666(15) 0.0310(6) Uani 1 1 d . . . . .
O7 O -0.05623(13) 0.7075(4) 0.41109(13) 0.0507(6) Uani 1 1 d . . . . .
C3 C 0.18267(15) 0.7121(4) 0.18682(14) 0.0265(5) Uani 1 1 d . . . . .
C2 C 0.26339(15) 0.7075(4) 0.22086(15) 0.0299(6) Uani 1 1 d . . . . .
H2A H 0.2912 0.7162 0.1928 0.036 Uiso 1 1 calc R U . . .
N2 N -0.17562(15) 0.7082(4) 0.31539(16) 0.0439(6) Uani 1 1 d . . . . .
O3 O 0.06931(12) 0.7801(3) 0.57243(11) 0.0413(5) Uani 1 1 d . . . . .
C6 C 0.26122(15) 0.6890(4) 0.33784(14) 0.0313(6) Uani 1 1 d . . . . .
H6A H 0.2869 0.6825 0.3884 0.038 Uiso 1 1 calc R U . . .
N1 N 0.38436(13) 0.6767(4) 0.32824(13) 0.0409(6) Uani 1 1 d . . . . .
H1A H 0.4101 0.7184 0.3055 0.049 Uiso 1 1 calc R U . . .
C15 C 0.50610(16) 0.5299(4) 0.41145(15) 0.0365(6) Uani 1 1 d . . . . .
C16 C 0.57219(16) 0.6349(5) 0.45382(15) 0.0396(7) Uani 1 1 d . . . . .
C21 C 0.64814(17) 0.5653(5) 0.46639(17) 0.0457(8) Uani 1 1 d . . . . .
C14 C 0.51286(18) 0.3638(5) 0.37972(17) 0.0409(7) Uani 1 1 d . . . . .
C10 C -0.09915(18) 0.7035(5) 0.34486(19) 0.0446(7) Uani 1 1 d . . . . .
H10A H -0.0753 0.6966 0.3134 0.053 Uiso 1 1 calc R U . . .
O5 O 0.07750(17) 0.4317(4) 0.47018(16) 0.0584(7) Uani 1 1 d D . . . .
HO5A H 0.047(2) 0.370(6) 0.4339(18) 0.088 Uiso 1 1 d D U . . .
H05B H 0.083(3) 0.384(7) 0.513(3) 0.088 Uiso 1 1 d . U . . .
O2 O 0.17322(13) 0.7479(3) 0.41546(12) 0.0433(6) Uani 1 1 d . . . . .
O4 O 0.18272(13) 0.7640(4) 0.57096(12) 0.0533(7) Uani 1 1 d . . . . .
O6 O 0.04760(18) 1.0313(4) 0.41657(19) 0.0685(9) Uani 1 1 d D . . . .
HO6A H 0.011(2) 1.078(7) 0.424(3) 0.103 Uiso 1 1 d D U . . .
H06B H 0.058(3) 1.083(8) 0.387(3) 0.103 Uiso 1 1 d . U . . .
C7 C 0.42539(16) 0.5926(5) 0.39956(16) 0.0411(7) Uani 1 1 d . . . . .
H7A H 0.3959 0.4882 0.4037 0.049 Uiso 1 1 calc R U . . .
H7B H 0.4298 0.6805 0.4370 0.049 Uiso 1 1 calc R U . . .
C22 C 0.65393(19) 0.3964(6) 0.4366(2) 0.0557(10) Uani 1 1 d . . . . .
H22A H 0.7031 0.3508 0.4463 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5887(2) 0.2935(5) 0.3928(2) 0.0469(8) Uani 1 1 d . . . . .
C19 C 0.7098(3) 0.8329(8) 0.5373(2) 0.0765(13) Uani 1 1 d . . . . .
H19A H 0.7543 0.9014 0.5637 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5697(2) 0.8059(5) 0.4859(2) 0.0545(9) Uani 1 1 d . . . . .
H17A H 0.5218 0.8542 0.4792 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5945(3) 0.1242(6) 0.3614(3) 0.0691(12) Uani 1 1 d . . . . .
H24A H 0.6433 0.0763 0.3715 0.083 Uiso 1 1 calc R U . . .
C11 C -0.2193(2) 0.6968(6) 0.2365(2) 0.0626(11) Uani 1 1 d . . . . .
H11A H -0.2740 0.7021 0.2239 0.094 Uiso 1 1 calc R U . . .
H11B H -0.2052 0.7977 0.2141 0.094 Uiso 1 1 calc R U . . .
H11C H -0.2074 0.5833 0.2194 0.094 Uiso 1 1 calc R U . . .
C12 C -0.2180(2) 0.7241(6) 0.3597(3) 0.0599(10) Uani 1 1 d . . . . .
H12A H -0.2729 0.7253 0.3288 0.090 Uiso 1 1 calc R U . . .
H12B H -0.2058 0.6216 0.3924 0.090 Uiso 1 1 calc R U . . .
H12C H -0.2036 0.8360 0.3872 0.090 Uiso 1 1 calc R U . . .
C18 C 0.6355(3) 0.9012(7) 0.5264(2) 0.0765(13) Uani 1 1 d . . . . .
H18A H 0.6320 1.0125 0.5472 0.092 Uiso 1 1 calc R U . . .
C20 C 0.7152(2) 0.6727(7) 0.5100(2) 0.0673(12) Uani 1 1 d . . . . .
H20A H 0.7643 0.6274 0.5193 0.081 Uiso 1 1 calc R U . . .
C25 C 0.5293(4) 0.0296(6) 0.3164(3) 0.0830(15) Uani 1 1 d . . . . .
H25A H 0.5342 -0.0800 0.2952 0.100 Uiso 1 1 calc R U . . .
C26 C 0.4553(3) 0.0977(6) 0.3021(3) 0.0755(12) Uani 1 1 d . . . . .
H26A H 0.4113 0.0337 0.2710 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4471(2) 0.2560(5) 0.3332(2) 0.0526(9) Uani 1 1 d . . . . .
H13A H 0.3973 0.2959 0.3242 0.063 Uiso 1 1 calc R U . . .
O1W O 0.05779(17) 0.2515(4) 0.30948(16) 0.0579(7) Uani 1 1 d D . . . .
H1WA H 0.059(3) 0.3674(15) 0.311(2) 0.087 Uiso 1 1 d D U . . .
H1WB H 0.020(2) 0.222(5) 0.2699(17) 0.087 Uiso 1 1 d D U . . .


_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 O6 2.245(3) . ?
Cd1 O2 2.252(2) . ?
Cd1 O5 2.284(3) . ?
Cd1 O4 2.314(2) . ?
Cd1 O7 2.368(2) . ?
Cd1 O3 2.469(2) . ?
Cd1 O1 2.634(2) . ?
Cd1 C9 2.740(3) . ?
O1 C8 1.259(3) . ?
C4 C5 1.388(4) . ?
C4 C3 1.391(4) . ?
C8 O2 1.245(3) . ?
C8 C5 1.503(4) . ?
C5 C6 1.396(4) . ?
C9 O4 1.235(4) . ?
C9 O3 1.257(3) . ?
C9 C3 1.507(4) 4_576 ?
C1 N1 1.389(3) . ?
C1 C6 1.391(4) . ?
C1 C2 1.401(4) . ?
O7 C10 1.239(4) . ?
C3 C2 1.388(4) . ?
C3 C9 1.507(4) 4_575 ?
N2 C10 1.315(4) . ?
N2 C12 1.447(5) . ?
N2 C11 1.458(5) . ?
N1 C7 1.454(4) . ?
C15 C14 1.403(4) . ?
C15 C16 1.407(4) . ?
C15 C7 1.519(4) . ?
C16 C17 1.417(5) . ?
C16 C21 1.447(4) . ?
C21 C22 1.396(5) . ?
C21 C20 1.434(5) . ?
C14 C13 1.436(5) . ?
C14 C23 1.444(4) . ?
C22 C23 1.396(6) . ?
C23 C24 1.414(6) . ?
C19 C20 1.316(7) . ?
C19 C18 1.422(7) . ?
C17 C18 1.357(6) . ?
C24 C25 1.371(7) . ?
C25 C26 1.400(7) . ?
C26 C13 1.355(6) . ?

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
O6 Cd1 O2 89.48(9) . . ?
O6 Cd1 O5 162.93(12) . . ?
O2 Cd1 O5 97.25(9) . . ?
O6 Cd1 O4 106.39(12) . . ?
O2 Cd1 O4 85.05(8) . . ?
O5 Cd1 O4 89.87(10) . . ?
O6 Cd1 O7 82.65(10) . . ?
O2 Cd1 O7 139.66(8) . . ?
O5 Cd1 O7 82.08(10) . . ?
O4 Cd1 O7 135.13(8) . . ?
O6 Cd1 O3 96.62(10) . . ?
O2 Cd1 O3 138.62(8) . . ?
O5 Cd1 O3 88.69(9) . . ?
O4 Cd1 O3 53.92(7) . . ?
O7 Cd1 O3 81.70(8) . . ?
O6 Cd1 O1 87.83(10) . . ?
O2 Cd1 O1 52.32(7) . . ?
O5 Cd1 O1 83.99(9) . . ?
O4 Cd1 O1 135.39(7) . . ?
O7 Cd1 O1 87.75(7) . . ?
O3 Cd1 O1 167.90(7) . . ?
O6 Cd1 C9 103.41(11) . . ?
O2 Cd1 C9 111.58(8) . . ?
O5 Cd1 C9 88.73(9) . . ?
O4 Cd1 C9 26.62(8) . . ?
O7 Cd1 C9 108.74(8) . . ?
O3 Cd1 C9 27.31(8) . . ?
O1 Cd1 C9 160.91(8) . . ?
C8 O1 Cd1 83.99(16) . . ?
C5 C4 C3 119.2(2) . . ?
O2 C8 O1 121.2(2) . . ?
O2 C8 C5 117.9(2) . . ?
O1 C8 C5 121.0(2) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 C8 120.8(2) . . ?
C6 C5 C8 118.4(2) . . ?
O4 C9 O3 121.3(3) . . ?
O4 C9 C3 118.4(2) . 4_576 ?
O3 C9 C3 120.3(2) . 4_576 ?
O4 C9 Cd1 57.10(15) . . ?
O3 C9 Cd1 64.26(15) . . ?
C3 C9 Cd1 175.04(19) 4_576 . ?
N1 C1 C6 122.2(2) . . ?
N1 C1 C2 119.4(2) . . ?
C6 C1 C2 118.3(2) . . ?
C10 O7 Cd1 121.8(2) . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 C9 118.9(2) . 4_575 ?
C4 C3 C9 121.2(2) . 4_575 ?
C3 C2 C1 121.2(2) . . ?
C10 N2 C12 121.4(3) . . ?
C10 N2 C11 119.8(3) . . ?
C12 N2 C11 118.7(3) . . ?
C9 O3 Cd1 88.43(17) . . ?
C1 C6 C5 120.3(2) . . ?
C1 N1 C7 120.3(2) . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 C7 118.2(3) . . ?
C16 C15 C7 120.8(3) . . ?
C15 C16 C17 124.2(3) . . ?
C15 C16 C21 118.7(3) . . ?
C17 C16 C21 117.0(3) . . ?
C22 C21 C20 122.3(3) . . ?
C22 C21 C16 119.4(3) . . ?
C20 C21 C16 118.4(4) . . ?
C15 C14 C13 123.3(3) . . ?
C15 C14 C23 120.1(3) . . ?
C13 C14 C23 116.6(3) . . ?
O7 C10 N2 125.4(3) . . ?
C8 O2 Cd1 102.45(18) . . ?
C9 O4 Cd1 96.28(18) . . ?
N1 C7 C15 111.1(2) . . ?
C21 C22 C23 122.4(3) . . ?
C22 C23 C24 122.5(3) . . ?
C22 C23 C14 118.2(3) . . ?
C24 C23 C14 119.4(4) . . ?
C20 C19 C18 119.8(4) . . ?
C18 C17 C16 121.6(4) . . ?
C25 C24 C23 121.2(4) . . ?
C17 C18 C19 120.8(5) . . ?
C19 C20 C21 122.3(4) . . ?
C24 C25 C26 120.1(4) . . ?
C13 C26 C25 120.8(5) . . ?
C26 C13 C14 122.0(4) . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.075

_shelxl_version_number           2014/6

