# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2018431'
loop_
_audit_author_name
_audit_author_address
'Bing Yu'
;East China Normal University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 Ni O4 Se'
_chemical_formula_sum            'H2 Ni O4 Se'
_chemical_formula_weight         203.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.7137(9)
_cell_length_b                   13.083(3)
_cell_length_c                   5.6105(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.12(5)
_cell_angle_gamma                90
_cell_volume                     346.00(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1714
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.224
_cell_measurement_theta_min      3.114
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.362
_exptl_absorpt_coefficient_mu    15.967
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1195 before and 0.0789 after correction. The Ratio of minimum to maximum transmission is 0.5373. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3499
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_min         3.114
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                566
_reflns_number_total             703
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.393
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1181P)²+5.2762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O4(H4A,H4B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Se1 Se 0.7677(3) 0.60275(9) 0.6195(2) 0.0281(6) Uani 1 1 d . . . . .
Ni1 Ni 0.6807(3) 0.73681(12) 0.1200(3) 0.0287(6) Uani 1 1 d . . . . .
O1 O 0.9116(17) 0.6769(6) 0.3937(14) 0.0271(18) Uani 1 1 d . . . . .
O4 O 0.398(2) 0.6148(7) 0.1203(16) 0.032(2) Uani 1 1 d . . . . .
H4A H 0.417810 0.579296 0.251712 0.048 Uiso 1 1 d GR . . . .
H4B H 0.444015 0.571693 0.007078 0.048 Uiso 1 1 d GR . . . .
O3 O 0.4217(17) 0.6304(7) 0.6201(15) 0.0288(19) Uani 1 1 d . . . . .
O2 O 0.9110(18) 0.6750(7) 0.8435(15) 0.031(2) Uani 1 1 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
Se1 0.0228(8) 0.0271(8) 0.0345(9) 0.0002(4) -0.0010(5) 0.0004(4)
Ni1 0.0235(10) 0.0295(10) 0.0331(10) 0.0004(6) -0.0008(7) -0.0003(6)
O1 0.023(4) 0.027(4) 0.032(4) 0.001(3) -0.011(4) -0.005(3)
O4 0.034(5) 0.028(4) 0.034(5) -0.002(3) 0.002(4) -0.005(4)
O3 0.021(4) 0.028(5) 0.037(5) -0.002(4) 0.003(4) -0.001(3)
O2 0.024(5) 0.037(5) 0.032(4) -0.012(4) -0.001(4) 0.001(4)

_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
Se1 Ni1 2.863(2) 4_676 ?
Se1 O1 1.734(8) . ?
Se1 O3 1.671(8) . ?
Se1 O2 1.711(8) . ?
Ni1 O1 2.037(8) . ?
Ni1 O1 2.119(8) 4_575 ?
Ni1 O4 2.080(9) . ?
Ni1 O3 2.075(9) 4_675 ?
Ni1 O2 2.060(8) 1_554 ?
Ni1 O2 2.128(9) 4_575 ?

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 Se1 Ni1 47.5(3) . 4_676 ?
O3 Se1 Ni1 120.3(3) . 4_676 ?
O3 Se1 O1 105.3(4) . . ?
O3 Se1 O2 105.2(4) . . ?
O2 Se1 Ni1 47.7(3) . 4_676 ?
O2 Se1 O1 94.2(4) . . ?
O1 Ni1 Se1 130.2(3) . 4_575 ?
O1 Ni1 Se1 37.1(2) 4_575 4_575 ?
O1 Ni1 O1 167.1(4) . 4_575 ?
O1 Ni1 O4 92.6(3) . . ?
O1 Ni1 O3 91.7(3) . 4_675 ?
O1 Ni1 O2 97.7(4) . 1_554 ?
O1 Ni1 O2 72.9(3) 4_575 4_575 ?
O1 Ni1 O2 94.8(3) . 4_575 ?
O4 Ni1 Se1 97.3(3) . 4_575 ?
O4 Ni1 O1 91.5(4) . 4_575 ?
O4 Ni1 O2 91.9(4) . 4_575 ?
O3 Ni1 Se1 76.0(2) 4_675 4_575 ?
O3 Ni1 O1 83.2(3) 4_675 4_575 ?
O3 Ni1 O4 173.3(4) 4_675 . ?
O3 Ni1 O2 82.7(3) 4_675 4_575 ?
O2 Ni1 Se1 130.3(3) 1_554 4_575 ?
O2 Ni1 Se1 36.5(2) 4_575 4_575 ?
O2 Ni1 O1 94.2(3) 1_554 4_575 ?
O2 Ni1 O4 92.2(4) 1_554 . ?
O2 Ni1 O3 92.3(4) 1_554 4_675 ?
O2 Ni1 O2 166.7(4) 1_554 4_575 ?
Se1 O1 Ni1 95.5(4) . 4_676 ?
Se1 O1 Ni1 123.8(4) . . ?
Ni1 O1 Ni1 124.4(4) . 4_676 ?
Se1 O3 Ni1 135.7(5) . 4_576 ?
Se1 O2 Ni1 124.2(5) . 1_556 ?
Se1 O2 Ni1 95.8(4) . 4_676 ?
Ni1 O2 Ni1 123.2(4) 1_556 4_676 ?

_iucr_refine_instructions_details 
;
TITL 1_a.res in P2(1)/n
    1.res
    created by SHELXL-2018/3 at 14:31:50 on 12-Nov-2019
REM Old TITL 1 in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.099, Rweak 0.002, Alpha 0.025, Orientation as input
REM Formula found by SHELXT: O4 Ni Se
CELL 0.71073 4.7137 13.0832 5.6105 90 90.12 90
ZERR 4 0.0009 0.0027 0.001 0 0.05 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC H Ni O Se
UNIT 8 4 16 4

L.S. 4 0 0
PLAN  20
SIZE 0.08 0.05 0.02
TEMP -103.15
list 4
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.118100    5.276200
FVAR       0.19608
SE1   4    0.767717    0.602751    0.619468    11.00000    0.02282    0.02708 =
         0.03454    0.00017   -0.00096    0.00037
NI1   2    0.680745    0.736808    0.119970    11.00000    0.02350    0.02953 =
         0.03313    0.00039   -0.00083   -0.00028
O1    3    0.911612    0.676865    0.393717    11.00000    0.02253    0.02664 =
         0.03204    0.00072   -0.01131   -0.00503
O4    3    0.398104    0.614759    0.120299    11.00000    0.03358    0.02778 =
         0.03367   -0.00151    0.00204   -0.00539
AFIX   7
H4A   1    0.417810    0.579296    0.251712    11.00000   -1.50000
H4B   1    0.444015    0.571693    0.007078    11.00000   -1.50000
AFIX   0
O3    3    0.421715    0.630444    0.620086    11.00000    0.02092    0.02847 =
         0.03695   -0.00180    0.00306   -0.00068
O2    3    0.911050    0.674968    0.843546    11.00000    0.02445    0.03680 =
         0.03230   -0.01158   -0.00056    0.00058
HKLF 4




REM  1_a.res in P2(1)/n
REM wR2 = 0.2060, GooF = S = 1.143, Restrained GooF = 1.143 for all data
REM R1 = 0.0711 for 566 Fo > 4sig(Fo) and 0.0837 for all 703 data
REM 56 parameters refined using 0 restraints

END  
     
WGHT      0.1180      5.2835 

REM Highest difference peak  1.963,  deepest hole -1.373,  1-sigma level  0.393
Q1    1   0.6743  0.7423  0.3036  11.00000  0.05    1.91
Q2    1   0.7805  0.6049  0.8084  11.00000  0.05    1.73
Q3    1   0.5762  0.6027  0.6049  11.00000  0.05    1.70
Q4    1   0.8201  0.5652  0.3913  11.00000  0.05    1.61
Q5    1   0.7222  0.6194  0.4259  11.00000  0.05    1.55
Q6    1   0.8981  0.6082  0.4803  11.00000  0.05    1.53
Q7    1   0.6657  0.7439 -0.0514  11.00000  0.05    1.50
Q8    1   0.8738  0.7374  0.1207  11.00000  0.05    1.49
Q9    1   0.6854  0.8072  0.1027  11.00000  0.05    1.34
Q10   1   0.3378  0.5347 -0.1264  11.00000  0.05    1.31
Q11   1   0.7721  0.7359  0.6392  11.00000  0.05    1.28
Q12   1   0.3619  0.6218 -0.0376  11.00000  0.05    1.22
Q13   1   0.5133  0.7420  0.2489  11.00000  0.05    1.19
Q14   1   0.7257  0.7010  0.8974  11.00000  0.05    1.17
Q15   1   0.7828  0.7975  0.2761  11.00000  0.05    0.98
Q16   1   0.9664  0.6833  0.5663  11.00000  0.05    0.95
Q17   1   0.0739  0.6376  0.1061  11.00000  0.05    0.92
Q18   1   0.4381  0.7071  0.0868  11.00000  0.05    0.92
Q19   1   0.4641  0.7421  0.0585  11.00000  0.05    0.91
Q20   1   0.9958  0.5933  0.6570  11.00000  0.05    0.91

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0711 for 566 Fo > 4sig(Fo) and 0.0837 for all 3606 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.96, deepest hole -1.37
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0837
  REM R1_gt = 0.0711
  REM wR_ref = 0.2060
  REM GOOF = 1.143
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 3606
  REM Reflections_gt = 566
  REM Parameters = n/a
  REM Hole = -1.37
  REM Peak = 1.96
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
