Redetermination of Monoclinic VOHPO~4~.2H~2~O
Horst Worzala; Goetze, Thomas; Fratzky, Dietmar; Manfred Meisel; Acta Crystallographica Section C 54 (1998) 283–285; doi:10.1107/S0108270197014017

data_2007089
_publ_section_title
;
 Redetermination of Monoclinic VOHPO~4~.2H~2~O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              283
_journal_page_last               285
_journal_paper_doi               10.1107/S0108270197014017
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     (VOHPO4)2H2O
_chemical_formula_iupac          'VOHPO4 ,2H2 O'
_chemical_formula_moiety         '(V O2 +),(H O4 P 2-),2(H2 O)'
_chemical_formula_sum            'H5 O7 P V'
_chemical_formula_weight         198.95
_chemical_name_common            ' \a-vanadium(IV) hydrogenphosphat dihydrat'
_chemical_name_systematic
;
\a-oxovanadium(IV)hydrogen phosphate dihydrate
;
_chemical_temperature_decomposition 393.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'SHELXL - 97'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.597(2)
_cell_length_b                   7.4220(10)
_cell_length_c                   9.466(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     531.31(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Fair (1990)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Bernd, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 '
_diffrn_measurement_method       '\q/2\q scans'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5980
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   'MolEN (Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_meas      2.479(3)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.330
_refine_ls_extinction_coef       0.0150(12)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_all   1.119
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    'refall freely'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0219P)^2^+0.2446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0464
_refine_ls_wR_factor_ref         0.0464
_reflns_number_observed          1405
_reflns_number_total             1554
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1223.cif
_cod_data_source_block           v2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'decomp. 120\%C'. The value 'decomp. 120\%C' was changed to
'393.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'decomp. 120\%C'. The value 'decomp. 120\%C' was changed to
'393.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc w =
1/[\s^2^(Fo^2^)+(0.0219P)^2^+0.2446P] 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^)+(0.0219P)^2^+0.2446P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        531.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007089