Redetermination of MgTe~2~O~5~
Weil, Matthias; Acta Crystallographica, Section E 61 (2005) i237–i239; doi:10.1107/S1600536805033751

data_2207243
_publ_section_title
;
Redetermination of MgTe~2~O~5~
;
_journal_coeditor_code           HB6289
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i237
_journal_page_last               i239
_journal_paper_doi               10.1107/S1600536805033751
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Mg Te2 O5'
_chemical_formula_moiety         'Mg O5 Te2'
_chemical_formula_structural     'Mg (Te2 O5)'
_chemical_formula_sum            'Mg O5 Te2'
_chemical_formula_weight         359.51
_chemical_name_common            'Magnesium ditellurite'
_chemical_name_systematic
;
magnesium pentaoxoditellurate(IV)
;
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     isomor
_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                   7.2391(9)
_cell_length_b                   10.6580(10)
_cell_length_c                   5.9880(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.088
_cell_measurement_theta_min      11.305
_cell_volume                     462.00(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA implemented in PLATON (Spek, 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8781
_diffrn_reflns_theta_full        37.43
_diffrn_reflns_theta_max         37.43
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.682
_exptl_absorpt_correction_T_max  0.242
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.205
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.620
_refine_ls_extinction_coef       0.0928(16)
_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   1.245
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0172P)^2^+0.3586P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                1112
_reflns_number_total             1210
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6289.cif
_cod_database_code               2207243