# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2024960'
loop_
_audit_author_name
_audit_author_address
'He-rui Wen'
;Jiangxi university of science and technology
China
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 '[Dy(C6N4H6)2(NO3)2(H2O)2](NO3)' 
;
_chemical_name_common            '[Dy(C6N4H6)2(NO3)2(H2O)2](NO3)'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '[Dy(C6N4H6)2(NO3)2(H2O)2](NO3)'
_chemical_formula_sum            'C12 H16 Dy N11 O11'
_chemical_formula_weight         652.86

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   14.3641(2)
_cell_length_b                   15.5489(2)
_cell_length_c                   9.79550(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0960(10)
_cell_angle_gamma                90.00
_cell_volume                     2041.16(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    14474
_cell_measurement_theta_min      5.112
_cell_measurement_theta_max      54.912

_exptl_crystal_description       blcok
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_absorpt_coefficient_mu    3.747
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5908
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12586
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1756
_reflns_number_gt                1552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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)+(0.0183P)²+11.2529P] 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         1756
_refine_ls_number_parameters     168
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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
Dy1 Dy 0.0000 0.251844(13) 0.2500 0.03219(9) Uani 1 2 d S . .
N3 N 0.0752(2) 0.11378(17) 0.1920(3) 0.0365(7) Uani 1 1 d . . .
N1 N 0.0782(2) 0.39032(17) 0.3831(3) 0.0368(7) Uani 1 1 d . . .
N2 N 0.0830(2) 0.53100(19) 0.4057(4) 0.0488(9) Uani 1 1 d . . .
H2 H 0.0691 0.5845 0.3862 0.059 Uiso 1 1 calc R . .
N4 N 0.0793(2) -0.02735(18) 0.1764(4) 0.0435(8) Uani 1 1 d . . .
H4 H 0.0661 -0.0806 0.1847 0.052 Uiso 1 1 calc R . .
C5 C 0.1458(3) 0.0040(3) 0.1181(5) 0.0461(9) Uani 1 1 d . . .
H5 H 0.1855 -0.0279 0.0798 0.055 Uiso 1 1 calc R . .
C2 C 0.1535(3) 0.4987(2) 0.5288(5) 0.0501(10) Uani 1 1 d . . .
H2A H 0.1958 0.5300 0.6077 0.060 Uiso 1 1 calc R . .
N5 N 0.1887(2) 0.29499(18) 0.1988(4) 0.0432(8) Uani 1 1 d . . .
C4 C 0.0383(3) 0.0403(2) 0.2181(4) 0.0361(8) Uani 1 1 d . . .
C3 C 0.1499(3) 0.4129(2) 0.5137(4) 0.0408(9) Uani 1 1 d . . .
H3 H 0.1903 0.3744 0.5821 0.049 Uiso 1 1 calc R . .
C1 C 0.0393(3) 0.4641(2) 0.3204(4) 0.0365(8) Uani 1 1 d . . .
C6 C 0.1424(3) 0.0910(2) 0.1275(5) 0.0448(9) Uani 1 1 d . . .
H6 H 0.1797 0.1293 0.0952 0.054 Uiso 1 1 calc R . .
N6 N 0.0000 0.2628(3) 0.7500 0.0448(11) Uani 1 2 d S . .
O1W O 0.0952(2) 0.20752(17) 0.4945(3) 0.0433(6) Uani 1 1 d D . .
O2 O 0.1994(2) 0.26270(16) 0.3210(3) 0.0463(7) Uani 1 1 d . . .
O3 O 0.2594(2) 0.3205(2) 0.1692(4) 0.0668(9) Uani 1 1 d . . .
O1 O 0.10000(19) 0.30061(17) 0.1074(3) 0.0473(7) Uani 1 1 d . . .
O5 O 0.0000 0.1834(2) 0.7500 0.0666(13) Uani 1 2 d S . .
O4 O 0.0500(3) 0.3042(2) 0.6946(4) 0.0708(9) Uani 1 1 d . . .
H1WA H 0.074(3) 0.226(3) 0.558(3) 0.045(13) Uiso 1 1 d D . .
H1WB H 0.1564(11) 0.218(4) 0.525(5) 0.09(2) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy1 0.03230(14) 0.01595(12) 0.04485(15) 0.000 0.00969(11) 0.000
N3 0.0338(16) 0.0224(14) 0.0521(19) -0.0006(13) 0.0140(14) -0.0001(12)
N1 0.0325(16) 0.0216(14) 0.0505(19) -0.0005(13) 0.0077(14) -0.0003(12)
N2 0.052(2) 0.0197(15) 0.062(2) -0.0033(14) 0.0050(18) -0.0008(14)
N4 0.0474(19) 0.0207(14) 0.062(2) -0.0029(14) 0.0184(17) 0.0024(13)
C5 0.042(2) 0.038(2) 0.061(3) -0.0039(19) 0.021(2) 0.0039(17)
C2 0.052(2) 0.0301(19) 0.057(3) -0.0072(18) 0.006(2) -0.0041(18)
N5 0.0375(19) 0.0208(15) 0.072(2) 0.0057(15) 0.0207(18) 0.0005(13)
C4 0.0325(18) 0.0242(17) 0.046(2) -0.0001(15) 0.0081(16) 0.0006(14)
C3 0.035(2) 0.0300(19) 0.049(2) 0.0009(17) 0.0058(17) 0.0014(15)
C1 0.0346(18) 0.0179(16) 0.054(2) -0.0032(15) 0.0116(16) -0.0021(14)
C6 0.041(2) 0.035(2) 0.060(3) 0.0012(18) 0.021(2) -0.0003(17)
N6 0.048(3) 0.038(3) 0.047(3) 0.000 0.016(2) 0.000
O1W 0.0386(16) 0.0353(15) 0.0538(17) 0.0029(13) 0.0141(14) -0.0011(12)
O2 0.0452(16) 0.0353(14) 0.0577(17) 0.0062(13) 0.0174(14) 0.0016(12)
O3 0.0414(16) 0.064(2) 0.098(3) 0.0229(18) 0.0287(17) -0.0030(15)
O1 0.0341(15) 0.0367(15) 0.0645(18) 0.0086(13) 0.0097(14) 0.0016(11)
O5 0.076(3) 0.020(2) 0.118(4) 0.000 0.051(3) 0.000
O4 0.092(3) 0.0422(17) 0.093(3) 0.0092(17) 0.052(2) -0.0045(17)

_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
Dy1 O1W 2.392(3) 2 ?
Dy1 O1W 2.392(3) . ?
Dy1 O1 2.456(3) 2 ?
Dy1 O1 2.456(3) . ?
Dy1 N3 2.557(3) 2 ?
Dy1 N3 2.557(3) . ?
Dy1 N1 2.558(3) . ?
Dy1 N1 2.558(3) 2 ?
Dy1 O2 2.699(3) . ?
Dy1 O2 2.699(3) 2 ?
N3 C4 1.322(4) . ?
N3 C6 1.376(5) . ?
N1 C1 1.326(4) . ?
N1 C3 1.369(5) . ?
N2 C1 1.340(4) . ?
N2 C2 1.361(5) . ?
N2 H2 0.8600 . ?
N4 C4 1.339(4) . ?
N4 C5 1.368(5) . ?
N4 H4 0.8600 . ?
C5 C6 1.358(5) . ?
C5 H5 0.9300 . ?
C2 C3 1.341(5) . ?
C2 H2A 0.9300 . ?
N5 O3 1.219(4) . ?
N5 O2 1.255(4) . ?
N5 O1 1.269(4) . ?
C4 C4 1.448(7) 2 ?
C3 H3 0.9300 . ?
C1 C1 1.435(7) 2 ?
C6 H6 0.9300 . ?
N6 O4 1.227(4) . ?
N6 O4 1.227(4) 2_556 ?
N6 O5 1.234(6) . ?
O1W H1WA 0.835(10) . ?
O1W H1WB 0.836(10) . ?

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
O1W Dy1 O1W 146.52(13) 2 . ?
O1W Dy1 O1 114.69(9) 2 2 ?
O1W Dy1 O1 76.12(9) . 2 ?
O1W Dy1 O1 76.12(9) 2 . ?
O1W Dy1 O1 114.69(9) . . ?
O1 Dy1 O1 144.03(12) 2 . ?
O1W Dy1 N3 81.12(10) 2 2 ?
O1W Dy1 N3 70.78(9) . 2 ?
O1 Dy1 N3 75.67(9) 2 2 ?
O1 Dy1 N3 139.98(9) . 2 ?
O1W Dy1 N3 70.78(9) 2 . ?
O1W Dy1 N3 81.12(10) . . ?
O1 Dy1 N3 139.98(9) 2 . ?
O1 Dy1 N3 75.67(9) . . ?
N3 Dy1 N3 65.85(13) 2 . ?
O1W Dy1 N1 137.78(9) 2 . ?
O1W Dy1 N1 75.19(9) . . ?
O1 Dy1 N1 71.91(9) 2 . ?
O1 Dy1 N1 77.92(10) . . ?
N3 Dy1 N1 137.43(10) 2 . ?
N3 Dy1 N1 132.59(9) . . ?
O1W Dy1 N1 75.19(9) 2 2 ?
O1W Dy1 N1 137.78(9) . 2 ?
O1 Dy1 N1 77.92(9) 2 2 ?
O1 Dy1 N1 71.91(9) . 2 ?
N3 Dy1 N1 132.59(9) 2 2 ?
N3 Dy1 N1 137.43(10) . 2 ?
N1 Dy1 N1 65.34(13) . 2 ?
O1W Dy1 O2 116.55(9) 2 . ?
O1W Dy1 O2 65.74(9) . . ?
O1 Dy1 O2 128.17(9) 2 . ?
O1 Dy1 O2 48.96(9) . . ?
N3 Dy1 O2 119.31(8) 2 . ?
N3 Dy1 O2 67.39(8) . . ?
N1 Dy1 O2 65.52(9) . . ?
N1 Dy1 O2 108.00(9) 2 . ?
O1W Dy1 O2 65.74(9) 2 2 ?
O1W Dy1 O2 116.55(9) . 2 ?
O1 Dy1 O2 48.96(9) 2 2 ?
O1 Dy1 O2 128.17(9) . 2 ?
N3 Dy1 O2 67.39(8) 2 2 ?
N3 Dy1 O2 119.31(8) . 2 ?
N1 Dy1 O2 108.00(8) . 2 ?
N1 Dy1 O2 65.52(9) 2 2 ?
O2 Dy1 O2 172.82(11) . 2 ?
C4 N3 C6 105.2(3) . . ?
C4 N3 Dy1 116.8(2) . . ?
C6 N3 Dy1 137.8(2) . . ?
C1 N1 C3 105.1(3) . . ?
C1 N1 Dy1 117.3(2) . . ?
C3 N1 Dy1 137.5(2) . . ?
C1 N2 C2 107.3(3) . . ?
C1 N2 H2 126.3 . . ?
C2 N2 H2 126.3 . . ?
C4 N4 C5 107.3(3) . . ?
C4 N4 H4 126.4 . . ?
C5 N4 H4 126.4 . . ?
C6 C5 N4 106.2(3) . . ?
C6 C5 H5 126.9 . . ?
N4 C5 H5 126.9 . . ?
C3 C2 N2 106.4(4) . . ?
C3 C2 H2A 126.8 . . ?
N2 C2 H2A 126.8 . . ?
O3 N5 O2 122.0(3) . . ?
O3 N5 O1 121.4(4) . . ?
O2 N5 O1 116.6(3) . . ?
N3 C4 N4 111.7(3) . . ?
N3 C4 C4 120.2(2) . 2 ?
N4 C4 C4 128.1(2) . 2 ?
C2 C3 N1 110.2(3) . . ?
C2 C3 H3 124.9 . . ?
N1 C3 H3 124.9 . . ?
N1 C1 N2 111.0(3) . . ?
N1 C1 C1 120.0(2) . 2 ?
N2 C1 C1 129.0(2) . 2 ?
C5 C6 N3 109.7(3) . . ?
C5 C6 H6 125.2 . . ?
N3 C6 H6 125.2 . . ?
O4 N6 O4 116.7(5) . 2_556 ?
O4 N6 O5 121.7(2) . . ?
O4 N6 O5 121.7(2) 2_556 . ?
Dy1 O1W H1WA 115(3) . . ?
Dy1 O1W H1WB 117(4) . . ?
H1WA O1W H1WB 106.9(17) . . ?
N5 O2 Dy1 91.4(2) . . ?
N5 O1 Dy1 102.8(2) . . ?

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
N2 H2 O4 0.86 2.36 3.135(5) 149.9 5_566
N2 H2 O4 0.86 2.49 3.218(5) 142.3 6_565
O1W H1WB O2 0.836(10) 2.10(2) 2.889(4) 157(4) 7_556
N4 H4 O5 0.86 2.07 2.880(4) 155.8 5_556
O1W H1WA O4 0.835(10) 1.931(18) 2.728(4) 159(4) .
O1W H1WA O5 0.835(10) 2.56(2) 3.276(3) 145(4) .

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.073
