A Hydrothermal Investigation of the 1/2V~2~O~5~-H~2~C~2~O~4~ / H~3~PO~4~ / NH~4~OH System: Synthesis and Structures of (NH~4~)VOPO~4~1.5H~2~O, (NH~4~) (NH~4~)~0.5~VOPO~4~1.5H~2~O, (NH~4~)~2~[VO(H~2~O)~3~]~2~[VO(H~2~O)][VO(PO~4~)~2~]~2~3H~2~O, and (NH~4~)~2~[VO(HPO~4~)]~2~(C~2~O~4~)H~2~O
Junghwan Do; Ranko P. Bontchev; Allan J. Jacobson; Inorganic Chemistry 39 (2000) 3230–3237; doi:10.1021/ic0000303

data_6000493
_publ_contact_author_email       ajjacob@uh.edu
_publ_contact_author_fax         '713 743 2787'
_publ_contact_author_phone       '713 743 2785'
_publ_section_title
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 A Hydrothermal Investigation of the 1/2V~2~O~5~-H~2~C~2~O~4~ 
 / H~3~PO~4~ / NH~4~OH System: Synthesis and Structures of 
 (NH~4~)VOPO~4~1.5H~2~O, (NH~4~) (NH~4~)~0.5~VOPO~4~1.5H~2~O,
 (NH~4~)~2~[VO(H~2~O)~3~]~2~[VO(H~2~O)][VO(PO~4~)~2~]~2~3H~2~O, 
 and (NH~4~)~2~[VO(HPO~4~)]~2~(C~2~O~4~)H~2~O 
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3230
_journal_page_last               3237
_journal_paper_doi               10.1021/ic0000303
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '(H4 N 1+), V P O5 1-, 1.5(H2 O)'
_chemical_formula_sum            'H7 N O6.5 P V'
_chemical_formula_weight         206.97
_chemical_name_common            'Vanadium phosphate'
_chemical_name_systematic        Ammoniumvanadylphosphatesesquihydrate
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.3160(5)
_cell_length_b                   6.3160(5)
_cell_length_c                   13.5400(15)
_cell_measurement_temperature    293(2)
_cell_volume                     540.14(9)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SANIT
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'MS-DOS 6.22 EDITOR'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       'Siemens SMART CCD diffractometer'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1687
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_type   'Sadabs(Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             319
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.170
_refine_ls_goodness_of_fit_obs   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_restrained_S_obs      1.179
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+1.9839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0887
_refine_ls_wR_factor_obs         0.0878
_reflns_number_observed          216
_reflns_number_total             223
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+1.9839P] 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^)+(0.0509P)^2^+1.9839P] 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_database_code               6000493