# Electronic Supplementary Material (ESI) for Environmental Science: Nano.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1946452'
loop_
_audit_author_name
_audit_author_address
'Tianyu Zeng'
;Wuhan Institute Of Technology
China
;
_audit_update_record             
;
2019-08-10 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H14 Cd O6 P2'
_chemical_formula_weight         404.55

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   4.6221(4)
_cell_length_b                   19.4673(19)
_cell_length_c                   14.7079(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.627(4)
_cell_angle_gamma                90
_cell_volume                     1308.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2045
_cell_measurement_theta_min      2.9908
_cell_measurement_theta_max      25.3549

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.932
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4848
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8741
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.802
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2283
_reflns_number_gt                1544
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0306P)²+0.2261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2283
_refine_ls_number_parameters     174
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_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_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
C1 C -0.1711(16) 0.2469(3) 0.9019(5) 0.0132(17) Uani 1 1 d . . . . .
C2 C -0.0396(16) 0.1994(4) 0.9662(5) 0.0153(18) Uani 1 1 d . . . . .
H2 H -0.0861 0.2014 1.0269 0.018 Uiso 1 1 calc R U . . .
C3 C 0.1564(16) 0.1490(4) 0.9465(5) 0.0142(17) Uani 1 1 d . . . . .
C4 C 0.2284(16) 0.1468(4) 0.8575(5) 0.0149(18) Uani 1 1 d . . . . .
C5 C 0.0969(16) 0.1943(4) 0.7926(5) 0.0149(17) Uani 1 1 d . . . . .
H5 H 0.1463 0.1928 0.7322 0.018 Uiso 1 1 calc R U . . .
C6 C -0.1030(16) 0.2435(4) 0.8126(5) 0.0142(17) Uani 1 1 d . . . . .
C7 C -0.3658(14) 0.3022(4) 0.9322(5) 0.0118(17) Uani 1 1 d . . . . .
H7A H -0.4653 0.2844 0.9825 0.014 Uiso 1 1 calc R U . . .
H7B H -0.5177 0.3149 0.8801 0.014 Uiso 1 1 calc R U . . .
C8 C 0.5536(16) 0.5963(4) 0.6690(5) 0.0147(18) Uani 1 1 d . . . . .
H8A H 0.4355 0.5788 0.6120 0.018 Uiso 1 1 calc R U . . .
H8B H 0.4190 0.6212 0.7038 0.018 Uiso 1 1 calc R U . . .
C9 C 0.2840(19) 0.0995(4) 1.0214(5) 0.022(2) Uani 1 1 d . . . . .
H9A H 0.2142 0.1116 1.0790 0.033 Uiso 1 1 calc R U . . .
H9B H 0.4981 0.1022 1.0299 0.033 Uiso 1 1 calc R U . . .
H9C H 0.2223 0.0526 1.0037 0.033 Uiso 1 1 calc R U . . .
C10 C -0.2383(19) 0.2915(4) 0.7365(6) 0.027(2) Uani 1 1 d . . . . .
H10A H -0.4510 0.2928 0.7349 0.040 Uiso 1 1 calc R U . . .
H10B H -0.1932 0.2750 0.6773 0.040 Uiso 1 1 calc R U . . .
H10C H -0.1580 0.3378 0.7482 0.040 Uiso 1 1 calc R U . . .
Cd1 Cd 0.29559(12) 0.48577(3) 0.89160(4) 0.01033(16) Uani 1 1 d . . . . .
O1 O 0.0411(11) 0.3508(2) 1.0615(4) 0.0195(13) Uani 1 1 d . . . . .
H1A H 0.0649 0.3834 1.1003 0.023 Uiso 1 1 d R U . . .
O2 O -0.3514(10) 0.4355(2) 0.9963(3) 0.0139(12) Uani 1 1 d . . . . .
O3 O 0.0249(11) 0.3965(2) 0.8990(4) 0.0178(13) Uani 1 1 d . . . . .
O4 O 0.4366(10) 0.4808(2) 0.7559(3) 0.0134(11) Uani 1 1 d . . . . .
O5 O 0.8861(10) 0.4816(3) 0.6752(3) 0.0137(11) Uani 1 1 d . . . . .
H5A H 0.7790 0.4460 0.6719 0.016 Uiso 1 1 d R U . . .
O6 O -0.1069(10) 0.5462(2) 0.8225(3) 0.0121(11) Uani 1 1 d . U . . .
P1 P -0.1553(4) 0.37651(10) 0.97112(13) 0.0104(4) Uani 1 1 d . . . . .
P2 P 0.6978(4) 0.52403(10) 0.73626(13) 0.0104(4) 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
C1 C2 1.396(10) . ?
C1 C6 1.398(11) . ?
C1 C7 1.512(10) . ?
C2 C3 1.395(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(11) . ?
C3 C9 1.515(10) . ?
C4 C5 1.399(10) . ?
C4 C8 1.501(10) 2_646 ?
C5 C6 1.393(11) . ?
C5 H5 0.9500 . ?
C6 C10 1.520(10) . ?
C7 P1 1.789(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C4 1.501(10) 2_656 ?
C8 P2 1.790(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Cd1 O3 2.153(5) . ?
Cd1 O4 2.192(5) . ?
Cd1 O2 2.238(5) 3_567 ?
Cd1 O2 2.289(5) 1_655 ?
Cd1 O6 2.304(4) . ?
O1 P1 1.574(5) . ?
O1 H1A 0.8500 . ?
O2 P1 1.542(5) . ?
O2 Cd1 2.238(5) 3_567 ?
O2 Cd1 2.289(4) 1_455 ?
O3 P1 1.495(6) . ?
O4 P2 1.535(5) . ?
O5 P2 1.574(5) . ?
O5 H5A 0.8500 . ?
O6 P2 1.506(5) 1_455 ?
P2 O6 1.506(5) 1_655 ?
P2 H5A 1.8580 . ?

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
C2 C1 C6 117.9(7) . . ?
C2 C1 C7 119.4(7) . . ?
C6 C1 C7 122.6(7) . . ?
C1 C2 C3 123.7(8) . . ?
C1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 118.0(7) . . ?
C2 C3 C9 119.3(7) . . ?
C4 C3 C9 122.7(7) . . ?
C3 C4 C5 118.6(7) . . ?
C3 C4 C8 121.7(7) . 2_646 ?
C5 C4 C8 119.7(7) . 2_646 ?
C6 C5 C4 123.0(8) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 118.8(7) . . ?
C5 C6 C10 118.7(7) . . ?
C1 C6 C10 122.5(7) . . ?
C1 C7 P1 110.5(5) . . ?
C1 C7 H7A 109.5 . . ?
P1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C4 C8 P2 116.7(5) 2_656 . ?
C4 C8 H8A 108.1 2_656 . ?
P2 C8 H8A 108.1 . . ?
C4 C8 H8B 108.1 2_656 . ?
P2 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 Cd1 O4 105.37(19) . . ?
O3 Cd1 O2 121.3(2) . 3_567 ?
O4 Cd1 O2 133.13(19) . 3_567 ?
O3 Cd1 O2 88.94(17) . 1_655 ?
O4 Cd1 O2 108.33(18) . 1_655 ?
O2 Cd1 O2 78.79(18) 3_567 1_655 ?
O3 Cd1 O6 89.85(18) . . ?
O4 Cd1 O6 87.25(17) . . ?
O2 Cd1 O6 88.34(16) 3_567 . ?
O2 Cd1 O6 164.12(18) 1_655 . ?
P1 O1 H1A 109.3 . . ?
P1 O2 Cd1 132.9(3) . 3_567 ?
P1 O2 Cd1 122.8(3) . 1_455 ?
Cd1 O2 Cd1 101.21(18) 3_567 1_455 ?
P1 O3 Cd1 129.5(3) . . ?
P2 O4 Cd1 119.8(3) . . ?
P2 O5 H5A 95.4 . . ?
P2 O6 Cd1 124.6(3) 1_455 . ?
O3 P1 O2 112.7(3) . . ?
O3 P1 O1 111.7(3) . . ?
O2 P1 O1 108.6(3) . . ?
O3 P1 C7 108.5(3) . . ?
O2 P1 C7 111.6(3) . . ?
O1 P1 C7 103.3(3) . . ?
O6 P2 O4 112.8(3) 1_655 . ?
O6 P2 O5 108.5(3) 1_655 . ?
O4 P2 O5 109.7(3) . . ?
O6 P2 C8 111.5(3) 1_655 . ?
O4 P2 C8 107.3(3) . . ?
O5 P2 C8 106.8(3) . . ?
O6 P2 H5A 121.5 1_655 . ?
O4 P2 H5A 82.7 . . ?
O5 P2 H5A 27.1 . . ?
C8 P2 H5A 116.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O6 0.85 1.77 2.620(7) 177.5 3_567
O1 H1A O6 0.85 1.77 2.620(7) 177.5 3_567

_refine_diff_density_max         1.341
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.185

