(NH~4~)~3~[VO~2~(SO~4~)~2~(H~2~O)~2~]·1.5H~2~O
Hashimoto, Masato; Kubata, Michiru; Yagasaki, Atsushi; Acta Crystallographica Section C 56 (2000) 1411–1412; doi:10.1107/S0108270100012063

data_2011595
_publ_section_title
;
 (NH~4~)~3~[VO~2~(SO~4~)~2~(H~2~O)~2~]&#x00B7;1.5H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1411
_journal_page_last               1412
_journal_paper_doi               10.1107/S0108270100012063
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(N H4)3 , [VO2 (SO4 )2 (OH2 )2 ], 1.5H2 O'
_chemical_formula_moiety         '3NH4 + , H14 O12 S2 V 3- , 1.5H2 O'
_chemical_formula_structural     ' (N H4)3 (V(O2 (S O4)2 (O H2)2)) (H2 O)1.5'
_chemical_formula_sum            'H19 N3 O13.5 S2 V'
_chemical_formula_weight         392.24
_chemical_name_systematic
;
 Triammonium cis-diaqua-cis-dioxo-trans-disulfatovanadate
hemitrihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.54(2)
_cell_angle_beta                 95.30(2)
_cell_angle_gamma                88.25(2)
_cell_formula_units_Z            2
_cell_length_a                   7.748(2)
_cell_length_b                   14.164(3)
_cell_length_c                   6.268(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.50
_cell_measurement_theta_min      17.35
_cell_volume                     684.4(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1993)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1995)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type
;
RIGAKU AFC-5R automated four-circle diffractometer
;
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0151
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7201
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        1.9
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  .802
_exptl_absorpt_correction_T_min  .576
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
TEXSAN (Molecular Structure Corporation, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             406
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .20
_refine_diff_density_max         .897
_refine_diff_density_min         -.807
_refine_ls_extinction_coef       .0052(17)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          .0427
_refine_ls_R_factor_gt           .0319
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.2450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .1003
_reflns_number_gt                6049
_reflns_number_total             7201
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            br1299.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H19 N3 O13.50 S2 V'
_cod_database_code               2011595
_cod_database_fobs_code          2011595