Catalytically active nanosized Pd9Te4 (telluropalladinite) and PdTe (kotulskite) alloys: first precursor-architecture controlled synthesis using palladium complexes of organotellurium compounds as single source precursors
Arora, Aayushi; Oswal, Preeti; Rao, Gyandshwar K.; Kumar, Sushil; Singh, Ajai K.; Kumar, Arun; RSC Advances 11 (2021) 7214–7224; doi:10.1039/D0RA08732G

data_7242267
_publ_section_title
;
 Catalytically active nanosized Pd9Te4 (telluropalladinite) and PdTe
 (kotulskite) alloys: first precursor-architecture controlled synthesis
 using palladium complexes of organotellurium compounds as single source
 precursors
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              7214
_journal_page_last               7224
_journal_paper_doi               10.1039/D0RA08732G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C8 H11 Cl2 N Pd Te'
_chemical_formula_sum            'C8 H11 Cl2 N Pd Te'
_chemical_formula_weight         426.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-03 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                83.934(8)
_cell_angle_beta                 87.438(8)
_cell_angle_gamma                86.644(9)
_cell_formula_units_Z            2
_cell_length_a                   7.9079(8)
_cell_length_b                   8.4514(10)
_cell_length_c                   8.5568(7)
_cell_measurement_reflns_used    2771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     567.27(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3419
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.123
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    4.581
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_description       Yellow
_exptl_crystal_F_000             396
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0355
_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/[\s^2^(Fo^2^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1946
_reflns_number_total             2771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra08732g2.cif
_cod_data_source_block           pdte_lt_mo
_cod_database_code               7242267
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C007(H00A,H00B), C008(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00E), C00B(H00F), C00C(H00G), C00D(H00H)
;
_shelx_res_checksum              2315
_olex2_submission_special_instructions 'No special instructions were received'