NH4VOPO4.H2O, a New One-Dimensional Ammonium Vanadium(IV) Phosphate Hydrate
Zsolt Bircsk; William T. A. Harrison; Inorganic Chemistry 37 (1998) 5387–5389; doi:10.1021/ic971481z

data_4323043
_publ_section_title
;
 NH4VOPO4.H2O, a New One-Dimensional Ammonium Vanadium(IV) Phosphate
 Hydrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5387
_journal_page_last               5389
_journal_paper_doi               10.1021/ic971481z
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' H6 N1 V1 P1 O6 '
_chemical_formula_sum            'H6 N O6 P V'
_chemical_formula_weight         197.96
_chemical_melting_point          ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             97-10-24
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 91.092(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   6.7756(5)
_cell_length_b                   4.9147(7)
_cell_length_c                   8.4539(8)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      4.5
_cell_volume                     281.46(5)
_diffrn_ambient_temperature      298
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3297
_diffrn_reflns_theta_max         52.73
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.95
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' aqua blue '
_exptl_crystal_density_diffrn    2.34
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' rod '
_exptl_crystal_F_000             198.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.78
_refine_ls_extinction_coef       8.1(14)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.7323
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1590
_refine_ls_R_factor_obs          0.0305
_refine_ls_shift/esd_max         0.000352
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0396
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_observed          1590
_reflns_number_total             1649
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic971481z.cif
_cod_data_source_block           nhvpo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

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 
;
_cod_original_formula_sum        ' H6 N1 V1 P1 O6 '
_cod_database_code               4323043
_cod_database_fobs_code          4323043