# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20220308ZrSeOF
_database_code_depnum_ccdc_archive 'CCDC 2224295'
loop_
_audit_author_name
_audit_author_address
'Lv junai'
;Shandong University
China
;
_audit_update_record             
;
2022-12-05 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  ?
#Added by publCIF


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            ' Zr Se2 O6 '
_chemical_formula_iupac          ?
_chemical_formula_weight         345.14

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   4.9739(3)
_cell_length_b                   8.6018(5)
_cell_length_c                   6.9520(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.177(3)
_cell_angle_gamma                90
_cell_volume                     279.18(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3088
_cell_measurement_theta_min      3.9199
_cell_measurement_theta_max      29.1378
_cell_measurement_temperature    289.(2)

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.052
_exptl_crystal_density_diffrn    4.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

_exptl_absorpt_coefficient_mu    14.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.51

_exptl_special_details           
;
;

_diffrn_ambient_temperature      289.(2)

_diffrn_source                   'Incoatec ims 3.0'
_diffrn_source_type              microfocus

_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            5853
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_full        29.18
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             757
_reflns_number_gt                687
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0883
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         757
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0122P)²+7.6591P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.276
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.024(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 946)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr01 0 0.5 0.5 0.0093(3) Uani d . P S 1 . .
Se Se2 0.34923(15) 0.12957(8) 0.65769(11) 0.0130(2) Uani d . . . 1 . .
O O3 0.1128(12) 0.0361(7) 0.7402(9) 0.0206(12) Uani d . . . 1 . .
O O4 0.6407(11) 0.1408(7) 0.8713(9) 0.0208(12) Uani d . . . 1 . .
O O5 0.2322(12) 0.3142(7) 0.6532(9) 0.0224(12) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr01 O5 3_566 2.043(5) ?
Zr01 O5 . 2.043(5) ?
Zr01 O4 4_465 2.088(5) ?
Zr01 O4 2_656 2.088(5) ?
Zr01 O3 2_556 2.091(6) ?
Zr01 O3 4_565 2.091(6) ?
Se2 O3 . 1.680(5) ?
Se2 O4 . 1.683(5) ?
Se2 O5 . 1.688(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Zr01 O5 3_566 . 180.0(3) ?
O5 Zr01 O4 3_566 4_465 89.1(2) ?
O5 Zr01 O4 . 4_465 90.9(2) ?
O5 Zr01 O4 3_566 2_656 90.9(2) ?
O5 Zr01 O4 . 2_656 89.1(2) ?
O4 Zr01 O4 4_465 2_656 180.0(3) ?
O5 Zr01 O3 3_566 2_556 93.6(2) ?
O5 Zr01 O3 . 2_556 86.4(2) ?
O4 Zr01 O3 4_465 2_556 90.6(2) ?
O4 Zr01 O3 2_656 2_556 89.4(2) ?
O5 Zr01 O3 3_566 4_565 86.4(2) ?
O5 Zr01 O3 . 4_565 93.6(2) ?
O4 Zr01 O3 4_465 4_565 89.4(2) ?
O4 Zr01 O3 2_656 4_565 90.6(2) ?
O3 Zr01 O3 2_556 4_565 180.0 ?
O3 Se2 O4 . . 102.6(3) ?
O3 Se2 O5 . . 100.3(3) ?
O4 Se2 O5 . . 98.6(3) ?
Se2 O3 Zr01 . 2_546 142.5(3) ?
Se2 O4 Zr01 . 2_646 134.0(3) ?
Se2 O5 Zr01 . . 151.0(4) ?



_exptl_crystal_recrystallization_method ???
####################################################################### 
# 
# 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_20221015HfTe3O8
_database_code_depnum_ccdc_archive 'CCDC 2224438'
loop_
_audit_author_name
_audit_author_address
'LV Junai'
;Shandong university
China
;
_audit_update_record             
;
2022-12-05 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Hf O8 Te3'
_chemical_formula_iupac          ?
_chemical_formula_weight         689.29

_chemical_melting_point          ?

_space_group_crystal_system      cubic
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'

_cell_length_a                   11.285(3)
_cell_length_b                   11.285
_cell_length_c                   11.285
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1437.2(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7513
_cell_measurement_theta_min      3.6035
_cell_measurement_theta_max      27.5075
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    6.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336

_exptl_absorpt_coefficient_mu    26.466
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_T_max  0.35

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   'Incoatec ims 3.0'
_diffrn_source_type              microfocus

_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            16715
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             300
_reflns_number_gt                287
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0481
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.206
_refine_ls_number_reflns         300
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+22.6170P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.771
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00086(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hf Hf -0.5830 6.1852 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 946)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf Hf01 0.5 0.5 0.5 0.00683(19) Uani d T P S 1 . .
Te Te02 0.70607(5) 0.5 0.75 0.0146(2) Uani d T P S 1 . .
O O003 0.6025(4) 0.4376(3) 0.6379(3) 0.0146(8) Uani d . . . 1 . .
O O004 0.6704(3) 0.3296(3) 0.8296(3) 0.0075(12) Uani d T P S 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hf01 O003 33_666 2.063(4) ?
Hf01 O003 9 2.063(4) ?
Hf01 O003 25_666 2.063(4) ?
Hf01 O003 5 2.063(4) ?
Hf01 O003 29_666 2.063(4) ?
Hf01 O003 . 2.063(4) ?
Te02 O003 . 1.861(4) ?
Te02 O003 16_456 1.861(4) ?
Te02 O004 16_456 2.1602(11) ?
Te02 O004 . 2.1602(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O003 Hf01 O003 33_666 9 180.00(19) ?
O003 Hf01 O003 33_666 25_666 91.50(15) ?
O003 Hf01 O003 9 25_666 88.50(15) ?
O003 Hf01 O003 33_666 5 88.50(15) ?
O003 Hf01 O003 9 5 91.50(15) ?
O003 Hf01 O003 25_666 5 88.50(15) ?
O003 Hf01 O003 33_666 29_666 91.50(15) ?
O003 Hf01 O003 9 29_666 88.50(15) ?
O003 Hf01 O003 25_666 29_666 91.50(15) ?
O003 Hf01 O003 5 29_666 180.00(19) ?
O003 Hf01 O003 33_666 . 88.50(15) ?
O003 Hf01 O003 9 . 91.50(15) ?
O003 Hf01 O003 25_666 . 180.0 ?
O003 Hf01 O003 5 . 91.50(15) ?
O003 Hf01 O003 29_666 . 88.50(15) ?
O003 Te02 O003 . 16_456 102.2(3) ?
O003 Te02 O004 . 16_456 86.4(2) ?
O003 Te02 O004 16_456 16_456 80.13(13) ?
O003 Te02 O004 . . 80.13(13) ?
O003 Te02 O004 16_456 . 86.4(2) ?
O004 Te02 O004 16_456 . 158.5(2) ?
Te02 O003 Hf01 . . 137.4(2) ?
Te02 O004 Te02 10_646 18_456 117.29(9) ?
Te02 O004 Te02 10_646 . 117.29(9) ?
Te02 O004 Te02 18_456 . 117.29(9) ?



####################################################################### 
# 
# 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_20220627HfOSe
_database_code_depnum_ccdc_archive 'CCDC 2224297'
loop_
_audit_author_name
_audit_author_address
'LV Junai'
;Shandong university
China
;
_audit_update_record             
;
2022-12-05 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Hf O6 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         432.41

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   4.9425(2)
_cell_length_b                   8.5794(3)
_cell_length_c                   6.9325(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.1000(10)
_cell_angle_gamma                90
_cell_volume                     276.059(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    638
_cell_measurement_theta_min      5.7112
_cell_measurement_theta_max      34.0852
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.089
_exptl_crystal_density_diffrn    5.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             376

_exptl_absorpt_coefficient_mu    32.033
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_T_max  0.16

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   'Incoatec ims 3.0'
_diffrn_source_type              microfocus

_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            6507
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_theta_min         3.93
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_full        29.56
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             772
_reflns_number_gt                745
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0700
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_number_reflns         772
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+2.9775P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.370
_refine_diff_density_min         -1.880
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.132(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hf Hf -0.5830 6.1852 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.2-31 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 946)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf Hf01 1.0 0.5 0.5 0.00599(19) Uani d . P S 1 . .
Se Se02 0.64905(13) 0.13120(7) 0.33989(9) 0.0080(2) Uani d . . . 1 . .
O O003 0.8906(12) 0.0380(7) 0.2589(8) 0.0159(10) Uani d . . . 1 . .
O O004 0.3567(11) 0.1438(6) 0.1236(8) 0.0157(10) Uani d . . . 1 . .
O O005 0.7652(11) 0.3162(6) 0.3441(8) 0.0165(10) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hf01 O005 3_766 2.035(5) ?
Hf01 O005 . 2.035(5) ?
Hf01 O003 2_755 2.071(5) ?
Hf01 O003 4_566 2.071(5) ?
Hf01 O004 2_655 2.080(5) ?
Hf01 O004 4_666 2.080(5) ?
Se02 O005 . 1.685(5) ?
Se02 O003 . 1.685(5) ?
Se02 O004 . 1.691(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O005 Hf01 O005 3_766 . 180.0 ?
O005 Hf01 O003 3_766 2_755 93.8(2) ?
O005 Hf01 O003 . 2_755 86.2(2) ?
O005 Hf01 O003 3_766 4_566 86.2(2) ?
O005 Hf01 O003 . 4_566 93.8(2) ?
O003 Hf01 O003 2_755 4_566 180.0 ?
O005 Hf01 O004 3_766 2_655 90.41(19) ?
O005 Hf01 O004 . 2_655 89.59(19) ?
O003 Hf01 O004 2_755 2_655 89.2(2) ?
O003 Hf01 O004 4_566 2_655 90.8(2) ?
O005 Hf01 O004 3_766 4_666 89.59(19) ?
O005 Hf01 O004 . 4_666 90.41(19) ?
O003 Hf01 O004 2_755 4_666 90.8(2) ?
O003 Hf01 O004 4_566 4_666 89.2(2) ?
O004 Hf01 O004 2_655 4_666 180.0 ?
O005 Se02 O003 . . 100.2(3) ?
O005 Se02 O004 . . 97.9(2) ?
O003 Se02 O004 . . 102.8(3) ?
Se02 O003 Hf01 . 2_745 142.1(3) ?
Se02 O004 Hf01 . 2_645 132.3(3) ?
Se02 O005 Hf01 . . 150.3(3) ?



