#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/87/2238772.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_2238772
loop_
_publ_author_name
'Stöger, Berthold'
_publ_section_title
;
 RbH₂AsO₄
;
_journal_coeditor_code           PK2499
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i73
_journal_page_last               i74
_journal_paper_doi               10.1107/S1600536813026676
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Rb H2 As O4'
_chemical_formula_moiety         'As H2 O4, Rb'
_chemical_formula_sum            'As H2 O4 Rb'
_chemical_formula_weight         226.4
_chemical_name_common            'rubidium dihydrogen arsenate(V)'
_chemical_name_systematic
;
Rubidium dihydrogenarsenate
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     isomor
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7865(9)
_cell_length_b                   7.7865(9)
_cell_length_c                   7.466(2)
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    295
_cell_measurement_theta_max      44.1
_cell_measurement_theta_min      3.7
_cell_volume                     452.66(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2013)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'JANA2006 (Petříček et al., 2006)'
_computing_structure_solution
'coordinates of Al-Karaghouli et al. (1978)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9202
_diffrn_reflns_theta_full        45.33
_diffrn_reflns_theta_max         45.33
_diffrn_reflns_theta_min         3.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.073
_exptl_absorpt_correction_T_max  0.009
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    3.3212
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.53
_refine_ls_abs_structure_details
;
Flack (1983), 409 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.010(13)
_refine_ls_extinction_coef       444E1(11)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     20
_refine_ls_number_reflns         955
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.0205
_refine_ls_shift/su_mean         0.0043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0288
_refine_ls_wR_factor_ref         0.0317
_reflns_number_gt                567
_reflns_number_total             955
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            pk2499.cif
_cod_data_source_block           I
_cod_original_cell_volume        452.64(14)
_cod_database_code               2238772
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 -x+1/2,y,-z+3/4
6 x+1/2,-y,-z+3/4
7 -y+1/2,-x,z+3/4
8 y+1/2,x,z+3/4
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y+1/2,z+1/2
11 y+1/2,-x+1/2,-z+1/2
12 -y+1/2,x+1/2,-z+1/2
13 -x,y+1/2,-z+1/4
14 x,-y+1/2,-z+1/4
15 -y,-x+1/2,z+1/4
16 y,x+1/2,z+1/4
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
_atom_site_symmetry_multiplicity
Rb Rb 0 0 0.5 0.01896(5) Uani d 1 4
As As 0 0 0 0.01382(5) Uani d 1 4
O O 0.15295(14) 0.08872(11) 0.12961(14) 0.0203(2) Uani d 1 16
H H 0.147(6) 0.1975(7) 0.122(10) 0.048(12) Uiso d 0.5 16
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Rb 0.02023(8) 0.02023(8) 0.01640(11) 0 0 0 Rb
As 0.01201(7) 0.01201(7) 0.01744(11) 0 0 0 As
O 0.0173(3) 0.0172(3) 0.0265(4) 0.0032(3) -0.0093(3) -0.0063(4) O
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As 0.0499 2.0058 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Rb -0.9393 2.9676 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Rb O . 2_555 52.94(3) n
O Rb O . 3_556 143.26(3) n
O Rb O . 4_556 143.26(3) n
O Rb O . 5_555 82.32(3) n
O Rb O . 6_455 133.06(3) n
O Rb O . 15_555 67.05(3) n
O Rb O . 16_545 80.84(3) n
O As O . 2_555 109.80(5) y
O As O . 3_555 109.31(5) y
O As O . 4_555 109.31(5) n
O As O 2_555 3_555 109.31(5) n
O As O 2_555 4_555 109.31(5) n
O As O 3_555 4_555 109.80(5) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb O . 3.0890(17) y
Rb O 2_555 3.0890(17) n
Rb O 3_556 3.0890(17) n
Rb O 4_556 3.0890(17) n
Rb O 5_555 2.9304(12) y
Rb O 6_455 2.9304(12) n
Rb O 15_555 2.9304(12) n
Rb O 16_545 2.9304(12) n
As O . 1.6828(11) y
As O 2_555 1.6828(11) n
As O 3_555 1.6828(11) n
As O 4_555 1.6828(11) n
O H . 0.850(8) n
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
O H O 14_555 0.850(8) 1.665(6) 2.5125(13) 175(6)
