α-Ammonium Vanadium Hydrogen Phosphate, α-(NH~4~)V(HPO~4~)~2~
Bircsak, Zsolt; Harrison, William T. A.; Acta Crystallographica Section C 54 (1998) 1195–1197; doi:10.1107/S0108270198002856

data_2007619
_publ_contact_author
;
William T. A. Harrison
Department of Chemistry
University of Western Australia
Nedlands WA 6907
Australia
;
_publ_section_title
;
 \a-Ammonium Vanadium Hydrogen Phosphate, \a-(NH~4~)V(HPO~4~)~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1195
_journal_page_last               1197
_journal_paper_doi               10.1107/S0108270198002856
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(N H4)3 V3 (H P O4)6'
_chemical_formula_moiety         'H18 N3 O24 P6 V3'
_chemical_formula_sum            'H18 N3 O24 P6 V3'
_chemical_formula_weight         782.8
_chemical_melting_point          'decomposes before melting'
_chemical_name_systematic
;
 triamonium trivanadium(III) hexakis(hydrogen phosphate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                65.08(2)
_cell_angle_beta                 70.68(2)
_cell_angle_gamma                69.59(2)
_cell_formula_units_Z            1
_cell_length_a                   7.173(2)
_cell_length_b                   8.841(2)
_cell_length_c                   9.458(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     497.7(2)
_computing_cell_refinement       'P4 software'
_computing_data_collection       'P4 Software (Siemens, 1995)'
_computing_data_reduction        'P4 software'
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996) and ORTEP3 (Farrugia, 1997)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement
;
CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4975
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.94
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type
;
\y scans (North et al., 1968)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.61
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             390.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       7(3)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2226
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;Tukey--Prince fitted by a three-term Chebychev polynomial,
coefficients 0.279, 0.218, 0.115 (Carruthers & Watkin, 1979)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .037
_reflns_number_observed          2226
_reflns_number_total             2821
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            fr1104.cif
_cod_data_source_block           NHVPO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z 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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'H18 N3 V3 P6 O24 '
_cod_database_code               2007619