#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/97/1549780.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1549780
loop_
_publ_author_name
'Pérez-Benítez, Aarón'
'Bernès, Sylvain'
_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 et al.,  2008) and CaRIne Crystallography
(Boudias &
Monceau, 1998)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (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       'ω 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
;
(X-AREA; 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/[σ²(Fo²)+(0.0248P)²+0.0230P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            wm4083sup1.cif
_cod_data_source_block           I
_cod_database_code               1549780
_cod_database_fobs_code          1549780
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.885
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
N N1 0.9355(2) 0.41286(10) 0.250000 0.0254(2) Uani d 1
H H1 0.796(5) 0.4562(18) 0.250000 0.047(6) Uiso d 1
H H2 1.071(4) 0.4581(16) 0.250000 0.023(5) Uiso d 1
H H3 0.947(3) 0.379(2) 0.137(4) 0.069(6) Uiso d 1
V V1 0.46440(4) 0.17437(2) 0.250000 0.01270(5) Uani d 1
O O1 0.1305(2) 0.16927(8) 0.250000 0.02460(18) Uani d 1
O O2 0.57698(19) 0.04220(7) 0.250000 0.02260(17) Uani d 1
O O3 0.58198(18) 0.250000 0.000000 0.02029(16) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.2276 0.3376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 6 -5 0.0491
-2 -5 4 0.0438
6 -3 -1 0.1449
-9 4 2 0.1751
-11 0 4 0.0323
7 0 -2 0.0563
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
H1 N1 H2 . 104(2)
H1 N1 H3 . 111.7(15)
H2 N1 H3 . 105.8(15)
H1 N1 H3 6_556 111.7(15)
H2 N1 H3 6_556 105.8(15)
H3 N1 H3 6_556 116(4)
O1 V1 O2 . 107.40(5)
O1 V1 O3 . 109.75(3)
O2 V1 O3 . 111.08(2)
O1 V1 O3 6_556 109.75(3)
O2 V1 O3 6_556 111.08(2)
O3 V1 O3 6_556 107.77(3)
V1 O3 V1 7_565 142.68(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N1 H1 . 0.85(2)
N1 H2 . 0.85(2)
N1 H3 . 0.77(2)
N1 H3 6_556 0.77(2)
V1 O1 . 1.6388(10)
V1 O2 . 1.6538(9)
V1 O3 . 1.8021(3)
V1 O3 6_556 1.8021(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O2 3_655 0.85(2) 2.09(3) 2.9400(16) 172(2) yes
N1 H2 O2 3_755 0.85(2) 1.99(2) 2.8364(15) 171.1(18) yes
N1 H3 O3 . 0.77(2) 2.48(2) 2.9690(12) 122.9(17) yes
N1 H3 O1 7_665 0.77(2) 2.49(2) 3.2141(7) 156(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 V1 O3 V1 . 7_565 1.91(3)
O2 V1 O3 V1 . 7_565 120.53(3)
O3 V1 O3 V1 6_556 7_565 -117.57(3)
