Syntheses and Characterization of Novel Three-Dimensional Tellurites, Na2MTe4O12 (M = W, Mo), with Intersecting Tunnels
Vidyavathy; K. Vidyasagar; Inorganic Chemistry 38 (1999) 5809–5813; doi:10.1021/ic990547i

data_4322506
_publ_section_title
;
 Syntheses and Characterization of Novel Three-Dimensional Tellurites,
 Na2MTe4O12 (M = W, Mo), with Intersecting Tunnels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5809
_journal_page_last               5813
_journal_paper_doi               10.1021/ic990547i
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'Na2 O12 Te4 W'
_chemical_formula_weight         932.23
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.33(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.348(3)
_cell_length_b                   5.7755(10)
_cell_length_c                   11.269(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1093.9(4)
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            990
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.157
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.660
_exptl_crystal_description       'Transparent crystals'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.382
_refine_ls_extinction_coef       0.00152(12)
_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   1.202
_refine_ls_goodness_of_fit_obs   1.215
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_restrained_S_obs      1.215
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_obs          0.0305
_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^)+(0.0512P)^2^+37.4221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0904
_refine_ls_wR_factor_obs         0.0891
_reflns_number_observed          912
_reflns_number_total             956
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990547i_1.cif
_cod_data_source_block           Na(2)WTe(4)O(12),Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+37.4221P] 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^)+(0.0512P)^2^+37.4221P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1094.0(4)
_cod_database_code               4322506