Nickel - p-block metal mixed chalcogenides based on AuCu<sub>3</sub>-type fragments: iodine-assisted synthesis as a way of obtaining new structures.
Stroganova, Ekaterina A.; Kazakov, Sergey M.; Efimov, Nikolay N.; Khrustalev, Victor N.; Keilholz, Simon; Götze, Andre; Kohlmann, Holger; Kuznetsov, Alexey N.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15081–15094; doi:10.1039/d0dt03082a

data_7705738
_publ_section_title
;
 Nickel - p-block metal mixed chalcogenides based on AuCu<sub>3</sub>-type
 fragments: iodine-assisted synthesis as a way of obtaining new
 structures.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15081
_journal_page_last               15094
_journal_paper_doi               10.1039/d0dt03082a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Ga Ni5.8 Te2'
_chemical_formula_weight         665.44
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6911(5)
_cell_length_b                   3.6911(5)
_cell_length_c                   19.146(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     260.85(7)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'VESTA 3'
_computing_publication_material  'VESTA 3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80246
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1129
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.946
_diffrn_reflns_theta_min         2.402
_diffrn_source                   beamline
_exptl_absorpt_coefficient_mu    53.103
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             595
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.583
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.441
_refine_ls_extinction_coef       0.0026(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0818P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                108
_reflns_number_total             117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03082a2.cif
_cod_data_source_block           ni6gate2
_cod_original_cell_volume        260.85(9)
_cod_original_formula_sum        'Ga Ni5.80 Te2'
_cod_database_code               7705738
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.026
_shelx_estimated_absorpt_t_max   0.619
_shelx_res_checksum              2920