# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_nft2
_database_code_depnum_ccdc_archive 'CCDC 2339634'
loop_
_audit_author_name
_audit_author_address
'Andrei V. Mironov'
;Lomonosov Moscow State University, Department of Chemistry
Russia
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;
#=====================================================================

_audit_creation_method           'Jana2006 Version : 13/03/2020'

#=======================================================================

# CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Nb1 Fe1 Te2'
_chemical_formula_weight         404
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   7.280(4)
_cell_length_b                   6.305(4)
_cell_length_c                   7.992(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.33(1)
_cell_angle_gamma                90
_cell_volume                     366.5(4)


_cell_formula_units_Z            4

_cell_measurement_reflns_used    2811
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      33.20
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    7.3206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             684

_exptl_absorpt_coefficient_mu    22.416
_exptl_crystal_description       'distorted prism'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          0.11
_exptl_crystal_colour            black
_exptl_absorpt_correction_type   analytical+multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_T_max  0.378
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.019
-1.00 0.00 0.00 0.027
1.00 -1.00 -1.00 0.046
-1.00 1.00 1.00 0.065
0.00 1.00 1.00 0.074
0.00 1.00 -1.00 0.030
0.00 -1.00 2.00 0.065
0.00 1.00 -2.00 0.031
0.00 0.00 -1.00 0.042
-1.00 -1.00 -1.00 0.049

#=======================================================================

# EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  ?
_diffrn_detector                 'PHOTON III'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?

_diffrn_reflns_number            1305
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         33.4
_diffrn_reflns_theta_full        32.21
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# REFINEMENT DATA

_refine_special_details          Twin

_reflns_number_total             1305
_reflns_number_gt                833
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_gt          0.0475
_refine_ls_R_factor_all          0.0387
_refine_ls_wR_factor_ref         0.0475
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_goodness_of_fit_gt    1.21
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         833
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.000625F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_diff_density_max         2.12
_refine_diff_density_min         -2.07
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Nb -2.0727 0.6215 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.5308 1.6751 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.3180(1) 0.2428(1) 0.25264(8) Uani 0.0144(2) 4 1 d . . .
Te2 Te 0.2309(3) 0.7516(2) -0.0292(2) Uani 0.0159(2) 4 1 d . . .
Nb1 Nb 0.0187(3) 0.5217(3) 0.1963(2) Uani 0.0138(3) 4 1 d . . .
Fe1 Fe 0.1108(2) 0.3534(2) 0.4955(2) Uani 0.0157(5) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
Te2 Te -0.0012(9) 0.0009(5) 0.0018(4) 0.0000(5) -0.0009(2) -0.0008(3)
0.0011(10) 0.0007(4) 0.0003(3) 0.0020(5)
Nb1 Nb 0.0006(13) -0.0007(7) 0.0008(5) -0.0015(8) 0.0003(3) -0.0006(4)
-0.0006(13) 0.0005(5) 0.0000(4) 0.0011(7)

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# MOLECULAR GEOMETRY



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1 Nb1 . . 2.822(3) ?
Te1 Nb1 . 2_545 2.863(3) ?
Te1 Fe1 . . 2.602(3) ?
Te1 Fe1 . 4_554 2.572(3) ?
Te2 Nb1 . . 2.822(3) ?
Te2 Nb1 . 3_565 2.803(3) ?
Te2 Nb1 . 4_564 2.994(3) ?
Te2 Fe1 . 2_555 2.593(4) ?
Te2 Fe1 . 4_564 2.649(4) ?
Nb1 Fe1 . . 2.676(4) ?
Nb1 Fe1 . 2_555 2.738(3) ?
Nb1 Fe1 . 3_566 2.786(4) ?
Nb1 Fe1 . 4_554 2.951(4) ?
Fe1 Fe1 . 3_566 2.456(3) ?

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Nb1 Te1 Nb1 . . 2_545 70.51(7) ?
Nb1 Te1 Fe1 . . . 58.97(6) ?
Nb1 Te1 Fe1 . . 4_554 66.15(6) ?
Nb1 Te1 Fe1 2_545 . . 59.92(6) ?
Nb1 Te1 Fe1 2_545 . 4_554 61.40(6) ?
Fe1 Te1 Fe1 . . 4_554 108.69(7) ?
Nb1 Te2 Nb1 . . 3_565 68.14(8) ?
Nb1 Te2 Nb1 . . 4_564 115.71(10) ?
Nb1 Te2 Fe1 . . 2_555 60.58(7) ?
Nb1 Te2 Fe1 . . 4_564 104.16(9) ?
Nb1 Te2 Nb1 3_565 . 4_564 68.85(8) ?
Nb1 Te2 Fe1 3_565 . 2_555 66.17(8) ?
Nb1 Te2 Fe1 3_565 . 4_564 113.83(9) ?
Nb1 Te2 Fe1 4_564 . 2_555 59.30(7) ?
Nb1 Te2 Fe1 4_564 . 4_564 56.21(6) ?
Fe1 Te2 Fe1 2_555 . 4_564 55.86(6) ?
Te1 Nb1 Te1 . . 2_555 160.16(8) ?
Te1 Nb1 Te2 . . . 89.02(8) ?
Te1 Nb1 Te2 . . 3_565 100.03(8) ?
Te1 Nb1 Te2 . . 4_565 78.97(7) ?
Te1 Nb1 Fe1 . . . 56.41(6) ?
Te1 Nb1 Fe1 . . 2_555 144.22(9) ?
Te1 Nb1 Fe1 . . 3_566 108.78(8) ?
Te1 Nb1 Fe1 . . 4_554 52.86(6) ?
Te1 Nb1 Te2 2_555 . . 109.55(8) ?
Te1 Nb1 Te2 2_555 . 3_565 79.94(8) ?
Te1 Nb1 Te2 2_555 . 4_565 94.71(7) ?
Te1 Nb1 Fe1 2_555 . . 104.51(8) ?
Te1 Nb1 Fe1 2_555 . 2_555 55.29(6) ?
Te1 Nb1 Fe1 2_555 . 3_566 54.14(6) ?
Te1 Nb1 Fe1 2_555 . 4_554 133.04(9) ?
Te2 Nb1 Te2 . . 3_565 111.86(9) ?
Te2 Nb1 Te2 . . 4_565 86.74(8) ?
Te2 Nb1 Fe1 . . . 130.58(10) ?
Te2 Nb1 Fe1 . . 2_555 55.57(7) ?
Te2 Nb1 Fe1 . . 3_566 129.27(9) ?
Te2 Nb1 Fe1 . . 4_554 85.53(8) ?
Te2 Nb1 Te2 3_565 . 4_565 161.39(9) ?
Te2 Nb1 Fe1 3_565 . . 108.44(9) ?
Te2 Nb1 Fe1 3_565 . 2_555 90.06(9) ?
Te2 Nb1 Fe1 3_565 . 3_566 111.05(9) ?
Te2 Nb1 Fe1 3_565 . 4_554 53.50(7) ?
Te2 Nb1 Fe1 4_565 . . 55.36(7) ?
Te2 Nb1 Fe1 4_565 . 2_555 101.60(8) ?
Te2 Nb1 Fe1 4_565 . 3_566 53.16(7) ?
Te2 Nb1 Fe1 4_565 . 4_554 131.25(9) ?
Fe1 Nb1 Fe1 . . 2_555 150.59(9) ?
Fe1 Nb1 Fe1 . . 3_566 53.39(7) ?
Fe1 Nb1 Fe1 . . 4_554 96.55(8) ?
Fe1 Nb1 Fe1 2_555 . 3_566 99.09(9) ?
Fe1 Nb1 Fe1 2_555 . 4_554 112.85(9) ?
Fe1 Nb1 Fe1 3_566 . 4_554 143.12(9) ?
Te1 Fe1 Te1 . . 4_555 101.18(8) ?
Te1 Fe1 Te2 . . 2_545 126.76(7) ?
Te1 Fe1 Te2 . . 4_565 89.63(7) ?
Te1 Fe1 Nb1 . . . 64.62(7) ?
Te1 Fe1 Nb1 . . 2_545 64.79(7) ?
Te1 Fe1 Nb1 . . 3_566 164.28(9) ?
Te1 Fe1 Nb1 . . 4_555 110.02(7) ?
Te1 Fe1 Fe1 . . 3_566 128.68(7) ?
Te1 Fe1 Te2 4_555 . 2_545 113.12(7) ?
Te1 Fe1 Te2 4_555 . 4_565 95.55(7) ?
Te1 Fe1 Nb1 4_555 . . 157.66(9) ?
Te1 Fe1 Nb1 4_555 . 2_545 116.39(8) ?
Te1 Fe1 Nb1 4_555 . 3_566 64.46(7) ?
Te1 Fe1 Nb1 4_555 . 4_555 61.00(6) ?
Te1 Fe1 Fe1 4_555 . 3_566 121.25(7) ?
Te2 Fe1 Te2 2_545 . 4_565 124.14(8) ?
Te2 Fe1 Nb1 2_545 . . 89.09(8) ?
Te2 Fe1 Nb1 2_545 . 2_545 63.85(7) ?
Te2 Fe1 Nb1 2_545 . 3_566 67.54(7) ?
Te2 Fe1 Nb1 2_545 . 4_555 60.33(6) ?
Te2 Fe1 Fe1 2_545 . 3_566 63.22(7) ?
Te2 Fe1 Nb1 4_565 . . 68.43(7) ?
Te2 Fe1 Nb1 4_565 . 2_545 141.58(8) ?
Te2 Fe1 Nb1 4_565 . 3_566 85.68(7) ?
Te2 Fe1 Nb1 4_565 . 4_555 151.27(8) ?
Te2 Fe1 Fe1 4_565 . 3_566 60.91(8) ?
Nb1 Fe1 Nb1 . . 2_545 74.60(8) ?
Nb1 Fe1 Nb1 . . 3_566 126.61(9) ?
Nb1 Fe1 Nb1 . . 4_555 138.54(9) ?
Nb1 Fe1 Fe1 . . 3_566 65.59(7) ?
Nb1 Fe1 Nb1 2_545 . 3_566 126.15(9) ?
Nb1 Fe1 Nb1 2_545 . 4_555 67.15(8) ?
Nb1 Fe1 Fe1 2_545 . 3_566 112.32(9) ?
Nb1 Fe1 Nb1 3_566 . 4_555 69.71(7) ?
Nb1 Fe1 Fe1 3_566 . 3_566 61.01(7) ?
Nb1 Fe1 Fe1 4_555 . 3_566 115.04(9) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# STRUCTURE-FACTOR LIST



_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties'
