Hydrothermal Synthesis and Characterization of Novel One-Dimensional Tellurites of Molybdenum(VI), A4Mo6TeO22.2H2O (A = NH4, Rb)
Vidyavathy; K. Vidyasagar; Inorganic Chemistry 38 (1999) 1394–1400; doi:10.1021/ic980957r

data_4321863
_publ_section_title
;
 Hydrothermal Synthesis and Characterization of Novel One-Dimensional
 Tellurites of Molybdenum(VI), A4Mo6TeO22.2H2O (A = NH4, Rb)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1394
_journal_page_last               1400
_journal_paper_doi               10.1021/ic980957r
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'H20 Mo6 N4 O24 Te'
_chemical_formula_weight         1163.43
_chemical_name_systematic
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 ? 
;
_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                 119.34(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.354(10)
_cell_length_b                   7.761(2)
_cell_length_c                   15.508(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2240(2)
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3945
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.643
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.449
_exptl_crystal_description       'Transparent needle-like crystals'
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00180(6)
_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   1.295
_refine_ls_goodness_of_fit_obs   1.304
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_restrained_S_obs      1.304
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_obs          0.0187
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+9.5306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0551
_refine_ls_wR_factor_obs         0.0546
_reflns_number_observed          1916
_reflns_number_total             1978
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980957r_1.cif
_cod_data_source_block           (NH4)4Mo6TeO22.2H2O
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+9.5306P] 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^)+(0.0190P)^2^+9.5306P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2240.4(18)
_cod_database_code               4321863