Lone-pair containment in closed cavities. The MTe6O13 (M = Mn, Ni, Co) family of ternary oxides
Irvine, John T. S.; Johnston, Magnus G.; Harrison, William T. A.; Dalton Transactions  (2003) 2641–; doi:10.1039/b300573a

data_7012733
_publ_section_title
;
 Lone-pair containment in closed cavities. The MTe6O13 (M = Mn, Ni, Co)
 family of ternary oxides
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2641
_journal_paper_doi               10.1039/b300573a
_journal_year                    2003
_chemical_formula_sum            'Mn O13 Te6'
_chemical_formula_weight         1028.54
_chemical_melting_point          'decomposes before melting'
_space_group_IT_number           148
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.2505(5)
_cell_length_b                   10.2505(5)
_cell_length_c                   19.2195(9)
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.48
_cell_measurement_theta_min      3.21
_cell_volume                     1748.89(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5886
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    15.920
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'very pale pink'
_exptl_crystal_density_diffrn    5.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'faceted rhomb'
_exptl_crystal_F_000             2646
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.00066(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+16.2711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                1360
_reflns_number_total             1417
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b300573a.txt
_cod_data_source_block           mto
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7012733