Redetermination of ammonium metavanadate
Pérez-Benítez, Aarón; Bernès, Sylvain; IUCrData 3 (2018) x181080–; doi:10.1107/S2414314618010805

data_1549780
_publ_section_title
;
 Redetermination of ammonium metavanadate
;
_journal_coeditor_code           WM4083
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x181080
_journal_paper_doi               10.1107/S2414314618010805
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'N H4 +, V O3 -'
_chemical_formula_moiety         '(N H4)+ (V O3)-'
_chemical_formula_sum            'H4 N O3 V'
_chemical_formula_weight         116.98
_chemical_name_common            'Ammonium metavanadate'
_chemical_name_systematic        'Hydroxy(dioxido)vanadium ammoniate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9045(3)
_cell_length_b                   11.7945(5)
_cell_length_c                   5.8231(2)
_cell_measurement_reflns_used    39692
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      33.01
_cell_measurement_theta_min      2.73
_cell_volume                     336.84(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and <i>CaRIne Crystallography</i>
(Boudias &
Monceau, 1998)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17208
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.278
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.6556
_exptl_absorpt_correction_T_min  0.2953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>X-AREA</i>; Stoe & Cie, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     40
_refine_ls_number_reflns         846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+0.0230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                754
_reflns_number_total             846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4083sup1.cif
_cod_data_source_block           I
_cod_database_code               1549780
_cod_database_fobs_code          1549780
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.885
_shelx_hkl_checksum              86738
_shelx_res_checksum              7506