# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1070a
_database_code_depnum_ccdc_archive 'CCDC 2144723'
loop_
_audit_author_name
_audit_author_address
'Liurukara D Sanjeewa'
;University of Missouri
United States of America
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Co2 H Na O7 Se2'
_chemical_formula_weight         411.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.2373(4)
_cell_length_b                   6.0322(2)
_cell_length_c                   8.3197(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     664.33(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7327
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      30.31

_exptl_crystal_description       column
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    4.117
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    16.007
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   .
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Ius
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            15298
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.892
_diffrn_reflns_theta_max         25.198
_diffrn_reflns_theta_full        25.198
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             659
_reflns_number_gt                622
_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    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'DIAMOND (Bradenburg, 1999)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+2.1832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       .
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         659
_refine_ls_number_parameters     71
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0138
_refine_ls_wR_factor_ref         0.0369
_refine_ls_wR_factor_gt          0.0349
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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_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
Na1 Na 0.25156(14) 0.250000 -0.1288(2) 0.0187(4) Uani 1 2 d S T P . .
Co1 Co 0.11297(4) 0.250000 0.21241(7) 0.01024(16) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.000000 0.000000 0.00961(16) Uani 1 2 d S . P . .
Se1 Se 0.32928(3) 0.250000 0.22510(5) 0.01340(14) Uani 1 2 d S T P . .
Se2 Se -0.02492(3) 0.250000 -0.11959(5) 0.00956(14) Uani 1 2 d S T P . .
O1 O 0.3981(2) -0.250000 -0.0372(4) 0.0109(6) Uani 1 2 d DS T P . .
H1 H 0.343(3) -0.250000 0.029(6) 0.05(2) Uiso 1 2 d DS . P . .
O2 O 0.3912(2) 0.250000 0.0431(3) 0.0113(6) Uani 1 2 d S T P . .
O3 O 0.0899(2) 0.250000 -0.0323(4) 0.0173(7) Uani 1 2 d S T P . .
O4 O -0.01461(16) 0.0302(4) -0.2470(2) 0.0134(5) Uani 1 1 d . . . . .
O5 O 0.24558(17) 0.0413(4) 0.1955(3) 0.0194(5) 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
Na1 O3 2.286(4) . ?
Na1 O5 2.286(3) 2_554 ?
Na1 O5 2.286(3) 8_665 ?
Na1 O2 2.337(3) . ?
Na1 O5 2.979(3) . ?
Na1 O5 2.979(3) 7_565 ?
Na1 Se1 3.1191(19) . ?
Na1 Co1 3.3802(19) . ?
Na1 Se1 3.4232(9) 2_554 ?
Na1 Se1 3.4232(9) 2_564 ?
Co1 O3 2.058(3) . ?
Co1 O1 2.088(3) 2 ?
Co1 O4 2.153(2) 5 ?
Co1 O4 2.153(2) 3 ?
Co1 O5 2.165(2) 7_565 ?
Co1 O5 2.165(2) . ?
Co1 Se1 2.8653(7) . ?
Co2 O1 2.047(2) 5_655 ?
Co2 O1 2.047(2) . ?
Co2 O2 2.116(2) 5_655 ?
Co2 O2 2.116(2) . ?
Co2 O4 2.121(2) 6_655 ?
Co2 O4 2.121(2) 2 ?
Se1 O5 1.695(2) . ?
Se1 O5 1.695(2) 7_565 ?
Se1 O2 1.722(3) . ?
Se2 O3 1.685(3) . ?
Se2 O4 1.703(2) . ?
Se2 O4 1.703(2) 7_565 ?
O1 H1 0.91(2) . ?

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
O3 Na1 O5 103.90(9) . 2_554 ?
O3 Na1 O5 103.90(9) . 8_665 ?
O5 Na1 O5 100.49(14) 2_554 8_665 ?
O3 Na1 O2 121.69(13) . . ?
O5 Na1 O2 112.22(9) 2_554 . ?
O5 Na1 O2 112.22(9) 8_665 . ?
O3 Na1 O5 69.92(9) . . ?
O5 Na1 O5 104.75(3) 2_554 . ?
O5 Na1 O5 154.75(11) 8_665 . ?
O2 Na1 O5 57.76(8) . . ?
O3 Na1 O5 69.92(9) . 7_565 ?
O5 Na1 O5 154.75(11) 2_554 7_565 ?
O5 Na1 O5 104.75(3) 8_665 7_565 ?
O2 Na1 O5 57.76(8) . 7_565 ?
O5 Na1 O5 50.00(10) . 7_565 ?
O3 Na1 Se1 88.68(10) . . ?
O5 Na1 Se1 126.73(7) 2_554 . ?
O5 Na1 Se1 126.73(7) 8_665 . ?
O2 Na1 Se1 33.01(7) . . ?
O5 Na1 Se1 32.17(5) . . ?
O5 Na1 Se1 32.17(5) 7_565 . ?
O3 Na1 Co1 36.55(8) . . ?
O5 Na1 Co1 123.09(7) 2_554 . ?
O5 Na1 Co1 123.09(7) 8_665 . ?
O2 Na1 Co1 85.14(9) . . ?
O5 Na1 Co1 39.17(5) . . ?
O5 Na1 Co1 39.17(5) 7_565 . ?
Se1 Na1 Co1 52.13(3) . . ?
O3 Na1 Se1 80.34(5) . 2_554 ?
O5 Na1 Se1 25.96(6) 2_554 2_554 ?
O5 Na1 Se1 117.10(9) 8_665 2_554 ?
O2 Na1 Se1 117.68(3) . 2_554 ?
O5 Na1 Se1 86.62(5) . 2_554 ?
O5 Na1 Se1 133.29(7) 7_565 2_554 ?
Se1 Na1 Se1 115.99(3) . 2_554 ?
Co1 Na1 Se1 97.38(4) . 2_554 ?
O3 Na1 Se1 80.34(5) . 2_564 ?
O5 Na1 Se1 117.10(9) 2_554 2_564 ?
O5 Na1 Se1 25.96(6) 8_665 2_564 ?
O2 Na1 Se1 117.68(3) . 2_564 ?
O5 Na1 Se1 133.29(7) . 2_564 ?
O5 Na1 Se1 86.62(5) 7_565 2_564 ?
Se1 Na1 Se1 115.99(3) . 2_564 ?
Co1 Na1 Se1 97.38(4) . 2_564 ?
Se1 Na1 Se1 123.54(5) 2_554 2_564 ?
O3 Co1 O1 167.44(12) . 2 ?
O3 Co1 O4 92.45(8) . 5 ?
O1 Co1 O4 79.86(8) 2 5 ?
O3 Co1 O4 92.45(8) . 3 ?
O1 Co1 O4 79.86(8) 2 3 ?
O4 Co1 O4 103.46(12) 5 3 ?
O3 Co1 O5 93.22(10) . 7_565 ?
O1 Co1 O5 96.99(9) 2 7_565 ?
O4 Co1 O5 162.87(9) 5 7_565 ?
O4 Co1 O5 92.44(9) 3 7_565 ?
O3 Co1 O5 93.22(10) . . ?
O1 Co1 O5 96.99(9) 2 . ?
O4 Co1 O5 92.44(9) 5 . ?
O4 Co1 O5 162.87(9) 3 . ?
O5 Co1 O5 71.12(12) 7_565 . ?
O3 Co1 Se1 100.64(9) . . ?
O1 Co1 Se1 91.92(8) 2 . ?
O4 Co1 Se1 126.83(6) 5 . ?
O4 Co1 Se1 126.83(6) 3 . ?
O5 Co1 Se1 36.10(6) 7_565 . ?
O5 Co1 Se1 36.10(6) . . ?
O3 Co1 Na1 41.40(9) . . ?
O1 Co1 Na1 151.16(9) 2 . ?
O4 Co1 Na1 116.14(6) 5 . ?
O4 Co1 Na1 116.14(6) 3 . ?
O5 Co1 Na1 60.36(7) 7_565 . ?
O5 Co1 Na1 60.36(7) . . ?
Se1 Co1 Na1 59.24(3) . . ?
O1 Co2 O1 180.0 5_655 . ?
O1 Co2 O2 95.87(9) 5_655 5_655 ?
O1 Co2 O2 84.13(9) . 5_655 ?
O1 Co2 O2 84.13(9) 5_655 . ?
O1 Co2 O2 95.87(9) . . ?
O2 Co2 O2 180.0 5_655 . ?
O1 Co2 O4 98.45(10) 5_655 6_655 ?
O1 Co2 O4 81.55(10) . 6_655 ?
O2 Co2 O4 87.43(10) 5_655 6_655 ?
O2 Co2 O4 92.57(10) . 6_655 ?
O1 Co2 O4 81.55(10) 5_655 2 ?
O1 Co2 O4 98.45(10) . 2 ?
O2 Co2 O4 92.57(10) 5_655 2 ?
O2 Co2 O4 87.43(10) . 2 ?
O4 Co2 O4 180.00(12) 6_655 2 ?
O5 Se1 O5 95.93(16) . 7_565 ?
O5 Se1 O2 100.57(10) . . ?
O5 Se1 O2 100.57(10) 7_565 . ?
O5 Se1 Co1 48.81(8) . . ?
O5 Se1 Co1 48.81(8) 7_565 . ?
O2 Se1 Co1 116.30(10) . . ?
O5 Se1 Na1 69.36(8) . . ?
O5 Se1 Na1 69.36(8) 7_565 . ?
O2 Se1 Na1 47.67(10) . . ?
Co1 Se1 Na1 68.63(4) . . ?
O5 Se1 Na1 120.11(9) . 2_565 ?
O5 Se1 Na1 36.17(9) 7_565 2_565 ?
O2 Se1 Na1 117.45(3) . 2_565 ?
Co1 Se1 Na1 72.59(3) . 2_565 ?
Na1 Se1 Na1 103.42(2) . 2_565 ?
O5 Se1 Na1 36.17(8) . 2 ?
O5 Se1 Na1 120.10(9) 7_565 2 ?
O2 Se1 Na1 117.45(3) . 2 ?
Co1 Se1 Na1 72.59(3) . 2 ?
Na1 Se1 Na1 103.42(2) . 2 ?
Na1 Se1 Na1 123.54(5) 2_565 2 ?
O3 Se2 O4 101.31(10) . . ?
O3 Se2 O4 101.32(10) . 7_565 ?
O4 Se2 O4 102.24(15) . 7_565 ?
Co2 O1 Co2 94.93(12) . 3_645 ?
Co2 O1 Co1 101.38(11) . 2_554 ?
Co2 O1 Co1 101.38(11) 3_645 2_554 ?
Co2 O1 H1 116(2) . . ?
Co2 O1 H1 116(2) 3_645 . ?
Co1 O1 H1 123(4) 2_554 . ?
Se1 O2 Co2 118.22(11) . 3_655 ?
Se1 O2 Co2 118.22(11) . . ?
Co2 O2 Co2 90.90(11) 3_655 . ?
Se1 O2 Na1 99.32(13) . . ?
Co2 O2 Na1 115.77(10) 3_655 . ?
Co2 O2 Na1 115.77(10) . . ?
Se2 O3 Co1 124.07(17) . . ?
Se2 O3 Na1 133.87(18) . . ?
Co1 O3 Na1 102.05(13) . . ?
Se2 O4 Co2 133.77(12) . 2_554 ?
Se2 O4 Co1 118.65(11) . 5 ?
Co2 O4 Co1 96.92(9) 2_554 5 ?
Se1 O5 Co1 95.09(11) . . ?
Se1 O5 Na1 117.87(13) . 2 ?
Co1 O5 Na1 114.78(11) . 2 ?
Se1 O5 Na1 78.47(9) . . ?
Co1 O5 Na1 80.47(8) . . ?
Na1 O5 Na1 154.63(11) 2 . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.099

