# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_PtNbSe
_database_code_depnum_ccdc_archive 'CCDC 2162489'
loop_
_audit_author_name
_audit_author_address
'Mengjia Luo'
;Shanghai Institute of Ceramics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Nb0.67 Pt Se2.67'
_chemical_formula_iupac          ?
_chemical_formula_weight         467.59

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.694(4)
_cell_length_b                   15.017(6)
_cell_length_c                   3.5633(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     572.2(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1799
_cell_measurement_theta_min      2.3381
_cell_measurement_theta_max      27.3148
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       stick
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    8.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176

_exptl_absorpt_coefficient_mu    63.871
_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  0.469
_exptl_absorpt_correction_T_max  0.528

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            4678
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       3

_refine_special_details          
;
;

_reflns_number_total             591
_reflns_number_gt                483
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0390
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         591
_refine_ls_number_parameters     41
_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)+(0.0041P)²+5.0619P] 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         1.568
_refine_diff_density_min         -2.241
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_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
Pt Pt01 0.62679(5) 0.21815(4) 0.5 0.00661(17) Uani d T P S 1 . .
Pt Pt02 0.5 0.5 0.5 0.0103(2) Uani d T P S 1 . .
Nb Nb03 0.78940(12) 0.11875(9) 0 0.0065(3) Uani d T P S 1 . .
Se Se04 0.72878(14) 0.49036(9) 0.5 0.0088(4) Uani d T P S 1 . .
Se Se05 0.46025(13) 0.34106(10) 0.5 0.0071(4) Uani d T P S 1 . .
Se Se06 0.75254(13) 0.28841(10) 0 0.0081(4) Uani d T P S 1 . .
Se Se07 0.54778(14) 0.11833(10) 0 0.0079(4) 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
Pt01 Se06 . 2.4690(12) ?
Pt01 Se06 1_556 2.4691(12) ?
Pt01 Se07 1_556 2.4769(12) ?
Pt01 Se07 . 2.4769(12) ?
Pt01 Se05 . 2.5648(17) ?
Pt01 Nb03 1_556 2.9028(13) ?
Pt01 Nb03 . 2.9028(13) ?
Pt02 Se05 5_666 2.4243(17) ?
Pt02 Se05 . 2.4244(17) ?
Pt02 Se04 5_666 2.4508(18) ?
Pt02 Se04 . 2.4508(18) ?
Nb03 Se06 . 2.578(2) ?
Nb03 Se07 . 2.584(2) ?
Nb03 Se05 7_665 2.6224(16) ?
Nb03 Se05 7_664 2.6224(16) ?
Nb03 Se04 3_645 2.6323(16) ?
Nb03 Se04 3_646 2.6323(16) ?

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
Se06 Pt01 Se06 . 1_556 92.37(6) ?
Se06 Pt01 Se07 . 1_556 164.46(5) ?
Se06 Pt01 Se07 1_556 1_556 85.72(5) ?
Se06 Pt01 Se07 . . 85.72(4) ?
Se06 Pt01 Se07 1_556 . 164.46(5) ?
Se07 Pt01 Se07 1_556 . 92.00(6) ?
Se06 Pt01 Se05 . . 94.05(5) ?
Se06 Pt01 Se05 1_556 . 94.05(5) ?
Se07 Pt01 Se05 1_556 . 101.46(5) ?
Se07 Pt01 Se05 . . 101.46(5) ?
Se06 Pt01 Nb03 . 1_556 109.65(5) ?
Se06 Pt01 Nb03 1_556 1_556 56.67(5) ?
Se07 Pt01 Nb03 1_556 1_556 56.75(5) ?
Se07 Pt01 Nb03 . 1_556 109.55(5) ?
Se05 Pt01 Nb03 . 1_556 141.81(2) ?
Se06 Pt01 Nb03 . . 56.67(5) ?
Se06 Pt01 Nb03 1_556 . 109.65(5) ?
Se07 Pt01 Nb03 1_556 . 109.55(5) ?
Se07 Pt01 Nb03 . . 56.75(5) ?
Se05 Pt01 Nb03 . . 141.81(2) ?
Nb03 Pt01 Nb03 1_556 . 75.73(4) ?
Se05 Pt02 Se05 5_666 . 180.0 ?
Se05 Pt02 Se04 5_666 5_666 96.71(5) ?
Se05 Pt02 Se04 . 5_666 83.29(5) ?
Se05 Pt02 Se04 5_666 . 83.29(5) ?
Se05 Pt02 Se04 . . 96.71(5) ?
Se04 Pt02 Se04 5_666 . 180.0 ?
Se06 Nb03 Se07 . . 81.35(6) ?
Se06 Nb03 Se05 . 7_665 83.05(5) ?
Se07 Nb03 Se05 . 7_665 134.21(4) ?
Se06 Nb03 Se05 . 7_664 83.05(5) ?
Se07 Nb03 Se05 . 7_664 134.21(4) ?
Se05 Nb03 Se05 7_665 7_664 85.59(6) ?
Se06 Nb03 Se04 . 3_645 135.44(4) ?
Se07 Nb03 Se04 . 3_645 85.66(5) ?
Se05 Nb03 Se04 7_665 3_645 132.83(7) ?
Se05 Nb03 Se04 7_664 3_645 76.12(5) ?
Se06 Nb03 Se04 . 3_646 135.44(4) ?
Se07 Nb03 Se04 . 3_646 85.66(5) ?
Se05 Nb03 Se04 7_665 3_646 76.12(5) ?
Se05 Nb03 Se04 7_664 3_646 132.83(7) ?
Se04 Nb03 Se04 3_645 3_646 85.20(7) ?
Se06 Nb03 Pt01 . . 53.15(3) ?
Se07 Nb03 Pt01 . . 53.29(3) ?
Se05 Nb03 Pt01 7_665 . 83.22(4) ?
Se05 Nb03 Pt01 7_664 . 135.73(6) ?
Se04 Nb03 Pt01 3_645 . 138.40(6) ?
Se04 Nb03 Pt01 3_646 . 85.24(4) ?
Se06 Nb03 Pt01 . 1_554 53.15(3) ?
Se07 Nb03 Pt01 . 1_554 53.29(3) ?
Se05 Nb03 Pt01 7_665 1_554 135.73(6) ?
Se05 Nb03 Pt01 7_664 1_554 83.23(4) ?
Se04 Nb03 Pt01 3_645 1_554 85.24(4) ?
Se04 Nb03 Pt01 3_646 1_554 138.40(6) ?
Pt01 Nb03 Pt01 . 1_554 75.72(4) ?
Pt02 Se04 Nb03 . 3_656 83.28(5) ?
Pt02 Se04 Nb03 . 3_655 83.28(5) ?
Nb03 Se04 Nb03 3_656 3_655 85.19(7) ?
Pt02 Se05 Pt01 . . 125.92(6) ?
Pt02 Se05 Nb03 . 7_565 84.01(5) ?
Pt01 Se05 Nb03 . 7_565 130.50(4) ?
Pt02 Se05 Nb03 . 7_566 84.01(5) ?
Pt01 Se05 Nb03 . 7_566 130.50(4) ?
Nb03 Se05 Nb03 7_565 7_566 85.60(6) ?
Pt01 Se06 Pt01 . 1_554 92.37(6) ?
Pt01 Se06 Nb03 . . 70.18(4) ?
Pt01 Se06 Nb03 1_554 . 70.18(4) ?
Pt01 Se07 Pt01 1_554 . 92.00(6) ?
Pt01 Se07 Nb03 1_554 . 69.97(4) ?
Pt01 Se07 Nb03 . . 69.97(4) ?

