A new synthetic cobalt tellurate: Co~3~TeO~6~
Becker, Richard; Johnsson, Mats; Berger, Helmuth; Acta Crystallographica, Section C 62 (2006) i53–i55; doi:10.1107/S010827010602347X

data_2015468
_publ_section_title
;
A new synthetic cobalt tellurate: Co~3~TeO~6~
;
_journal_coeditor_code           BC3008
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i53
_journal_page_last               i55
_journal_paper_doi               10.1107/S010827010602347X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Co3 Te O6'
_chemical_formula_moiety         'Co3 O6 Te'
_chemical_formula_sum            'Co3 O6 Te'
_chemical_formula_weight         400.39
_chemical_name_systematic        'tricobalt(II) tellurium(VI) hexaoxide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.8167(18)
_cell_length_b                   8.8509(11)
_cell_length_c                   10.3631(14)
_cell_measurement_reflns_used    8340
_cell_measurement_temperature    292(3)
_cell_measurement_theta_max      33.24
_cell_measurement_theta_min      4.60
_cell_volume                     1354.1(3)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_measurement_method       '\w scan at different \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8340
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         4.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.179
_exptl_absorpt_correction_T_max  0.5421
_exptl_absorpt_correction_T_min  0.18593
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]'
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    5.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.235
_refine_diff_density_min         -1.642
_refine_ls_extinction_coef       0.0051(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0581P)^2^+1.2572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                1256
_reflns_number_total             1333
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3008.cif
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015468