Low-Temperature Syntheses and Characterization of Novel Layered Tellurites, A2Mo3TeO12 (A = NH4, Cs), and "Zero-Dimensional" Tellurites, A4Mo6Te2O24.6H2O (A = Rb, K)
Vidyavathy; K. Vidyasagar; Inorganic Chemistry 37 (1998) 4764–4774; doi:10.1021/ic980102e

data_4323016
_publ_section_title
;
 Low-Temperature Syntheses and Characterization of Novel Layered
 Tellurites, A2Mo3TeO12 (A = NH4, Cs), and "Zero-Dimensional" Tellurites,
 A4Mo6Te2O24.6H2O (A = Rb, K)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4764
_journal_page_last               4774
_journal_paper_doi               10.1021/ic980102e
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'H8 Mo3 N2 O12 Te'
_chemical_formula_weight         643.50
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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            2
_cell_length_a                   7.332(2)
_cell_length_b                   7.332(2)
_cell_length_c                   12.028(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14.5
_cell_volume                     560.0(3)
_computing_cell_refinement       'MSC/AFC Diffractometer software'
_computing_data_collection       'MSC/AFC Diffractometer software'
_computing_data_reduction        'MSC/AFC Diffractometer software'
_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       'Rigaku AFC7 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            781
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.922
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.816
_exptl_crystal_description       'Rectangular blocks'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(10)
_refine_ls_extinction_coef       0.0375(22)
_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   1.284
_refine_ls_goodness_of_fit_obs   1.288
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.282
_refine_ls_restrained_S_obs      1.286
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_obs          0.0273
_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^)+(0.0202P)^2^+2.4603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0645
_refine_ls_wR_factor_obs         0.0637
_reflns_number_observed          343
_reflns_number_total             353
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980102e_1.cif
_cod_data_source_block           nmt(NH4)2Mo(3)TeO(12),compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+2.4603P] 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^)+(0.0202P)^2^+2.4603P] 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               4323016