Hydrothermal Synthesis and Characterization of a Novel Two-Dimensional Tellurite of Molybdenum(VI), (NH4)6Mo8Te8O43.H2O
Vidyavathy; K. Vidyasagar; Inorganic Chemistry 38 (1999) 3458–3462; doi:10.1021/ic9901160

data_4322162
_publ_section_title
;
 Hydrothermal Synthesis and Characterization of a Novel Two-Dimensional
 Tellurite of Molybdenum(VI), (NH4)6Mo8Te8O43.H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3458
_journal_page_last               3462
_journal_paper_doi               10.1021/ic9901160
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'H26 Mo8 N6 O44 Te8'
_chemical_formula_weight         2602.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   12.124(4)
_cell_length_b                   12.124(4)
_cell_length_c                   8.130(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1034.9(6)
_computing_cell_refinement       'CAD4 Programs'
_computing_data_collection       'CAD4 Programs'
_computing_data_reduction        Molen
_computing_molecular_graphics    ORTEP92
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 Diffractometer'
_diffrn_measurement_method       'Omega Twotheta'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1220
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.002
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.176
_exptl_crystal_description       'hexagon-shaped thin-plates of crystals'
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.524
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.415
_refine_ls_extinction_coef       0.0008(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_all   1.376
_refine_ls_goodness_of_fit_obs   1.395
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.376
_refine_ls_restrained_S_obs      1.395
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_obs          0.0646
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+93.3712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1638
_refine_ls_wR_factor_obs         0.1635
_reflns_number_observed          1186
_reflns_number_total             1220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9901160.cif
_cod_data_source_block           (NH4)6Mo8Te8O43.H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+93.3712P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+93.3712P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322162