Evidence of a centre of symmetry: redetermination of Ni~2.60~Te~2~ from single-crystal data
Gulay, L. D.; Daszkiewicz, M.; Pietraszko, A.; Acta Crystallographica Section E 63 (2007) i188–i188; doi:10.1107/S1600536807050568

data_2216157
_publ_section_title
;
 Evidence of a centre of symmetry: redetermination of Ni~2.60~Te~2~
 from single-crystal data
;
_journal_coeditor_code           WM2152
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i188
_journal_page_last               i188
_journal_paper_doi               10.1107/S1600536807050568
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ni2.60 Te2'
_chemical_formula_structural     'Ni2.60 Te2'
_chemical_formula_sum            'Ni2.6 Te2'
_chemical_formula_weight         407.85
_chemical_name_systematic
;
nickel telluride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.380(2)
_cell_length_b                   3.9192(8)
_cell_length_c                   6.8818(13)
_cell_measurement_reflns_used    329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      3.39
_cell_volume                     333.90(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2788
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    31.388
_exptl_absorpt_correction_T_max  0.3234
_exptl_absorpt_correction_T_min  0.0509
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis Red (Oxford Diffraction, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             707
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.448
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0225P)^2^+4.6665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                329
_reflns_number_total             335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2152.cif
_cod_data_source_block           I
_cod_original_cell_volume        333.91(12)
_cod_original_formula_sum        'Ni2.60 Te2'
_cod_database_code               2216157
_cod_database_fobs_code          2216157