Reinvestigation of Ni~3~TeO~6~
Becker, Richard; Berger, Helmuth; Acta Crystallographica Section E 62 (2006) i222–i223; doi:10.1107/S1600536806043042

data_2211031
_publ_section_title
;
 Reinvestigation of Ni~3~TeO~6~
;
_journal_coeditor_code           HB2175
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i222
_journal_page_last               i223
_journal_paper_doi               10.1107/S1600536806043042
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ni3 Te O6'
_chemical_formula_moiety         'Ni3 O6 Te'
_chemical_formula_sum            'Ni3 O6 Te'
_chemical_formula_weight         399.73
_chemical_name_systematic        'Trinickel(II) tellurium(VI) hexaoxide'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.1087(8)
_cell_length_b                   5.1087(8)
_cell_length_c                   13.767(2)
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    292(3)
_cell_measurement_theta_max      32.87
_cell_measurement_theta_min      4.43
_cell_volume                     311.17(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(3)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2232
_diffrn_reflns_theta_full        32.87
_diffrn_reflns_theta_max         32.87
_diffrn_reflns_theta_min         4.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.309
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    6.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.461
_refine_diff_density_min         -0.919
_refine_ls_abs_structure_details 'Flack (1983), with 245 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_coef       0.0070(8)
_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   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         514
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.028P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                506
_reflns_number_total             514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2211031
_cod_database_fobs_code          2211031