Structural Comparison of Iron Tetrapolyvanadate Fe2V4O13 and Iron Polyvanadomolybdate Fe2V3.16Mo0.84O13.42: A New Substitution Mechanism of Molybdenum(VI) for Vanadium(V)
Xiandong Wang; Kevin R. Heier; Charlotte L. Stern; Kenneth R. Poeppelmeier; Inorganic Chemistry 37 (1998) 6921–6927; doi:10.1021/ic980942t

data_4323271
_publ_section_title
;
 Structural Comparison of Iron Tetrapolyvanadate Fe2V4O13 and Iron
 Polyvanadomolybdate Fe2V3.16Mo0.84O13.42: A New Substitution Mechanism of
 Molybdenum(VI) for Vanadium(V)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6921
_journal_page_last               6927
_journal_paper_doi               10.1021/ic980942t
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'Fe2 Mo0.84 O13.42 V3.16 '
_chemical_formula_sum            'Fe2 Mo0.84 O13.42 V3.16'
_chemical_formula_weight         567.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1998-05-15
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 109.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.678(1)
_cell_length_b                   9.456(2)
_cell_length_c                   8.336(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      9.8
_cell_volume                     570.5(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       \w-\q
_diffrn_orient_matrix_UB_11      0.06067
_diffrn_orient_matrix_UB_12      -0.05261
_diffrn_orient_matrix_UB_13      -0.07106
_diffrn_orient_matrix_UB_21      0.11777
_diffrn_orient_matrix_UB_22      -0.00338
_diffrn_orient_matrix_UB_23      0.09882
_diffrn_orient_matrix_UB_31      -0.03922
_diffrn_orient_matrix_UB_32      -0.09168
_diffrn_orient_matrix_UB_33      0.03715
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04635
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1863
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        -2.78
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.915
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    3.306
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             534.64
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       0.0000030(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.013
_refine_ls_goodness_of_fit_obs   2.013
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_obs          0.0260
_refine_ls_shift/esd_max         0.0003
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0297
_refine_ls_wR_factor_obs         0.0297
_reflns_number_observed          1362
_reflns_number_total             1770
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic980942t_2.cif
_cod_data_source_block           S65f_(Batch_74-2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'Fe2 Mo0.84 O13.42 V3.16 '
_cod_database_code               4323271