#------------------------------------------------------------------------------
#$Date: 2019-12-26 22:11:56 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/18/2311886.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_2311886
loop_
_publ_author_name
'Schwendtner, Karolina'
'Kolitsch, Uwe'
_publ_section_title
;
 M³⁺(H₂AsO₄)(H₂As₂O₇)
 (M³⁺ = Al, Ga) and
 In₂(H₂AsO₄)₂(H₂As₂O₇)₂:
 a new layer structure type and a new framework structure type containing
 the rare H₂As₂O₇²⁻ group.
;
_journal_coeditor_code           LY3048
_journal_issue                   'Pt 8'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              600
_journal_page_last               608
_journal_paper_doi               10.1107/S2053229617009676
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Al (H2 As O4) (H2 As2 O7)'
_chemical_formula_structural     'Al1 (H2 As1 O4) (H2 As2 O7)'
_chemical_formula_sum            'Al As3 H4 O11'
_chemical_formula_weight         431.77
_chemical_name_common
'aluminium dihydrogen arsenate dihydrogen diarsenate'
_chemical_name_systematic
'Aluminium [dihydrogen arsenate(V)] dihydrogen diarsenate(V)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8690(10)
_cell_length_b                   11.071(2)
_cell_length_c                   15.807(3)
_cell_measurement_reflns_used    1830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      2.037
_cell_volume                     852.1(3)
_computing_cell_refinement
;
SCALEPACK (Otwinowski et al.,  2003)
;
_computing_data_collection
;
COLLECT (Nonius, 2003)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski et al.,  2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD single-crystal four-circle'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.507
_diffrn_reflns_theta_min         2.577
_exptl_absorpt_coefficient_mu    11.853
_exptl_absorpt_correction_T_max  0.7975
_exptl_absorpt_correction_T_min  0.0442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski et al.,  2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.014
_refine_diff_density_min         -1.040
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1611
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0276
_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/[σ²(Fo²)+(0.0290P)²+0.9297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                1319
_reflns_number_total             1611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ly3048sup1.cif
_cod_data_source_block           AlH2AsO4H2As2O7
_cod_database_code               2311886
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.044
_shelx_estimated_absorpt_t_max   0.797
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
As As1 0.06052(8) 0.250000 0.60042(2) 0.01204(10) Uani d 1
As As2 0.49189(5) 0.10541(2) 0.38736(2) 0.01111(9) Uani d 1
Al Al1 0.000000 0.000000 0.500000 0.0111(2) Uani d 1
O O1 0.1841(4) 0.12665(17) 0.55450(12) 0.0155(4) Uani d 1
O O2 -0.2878(6) 0.250000 0.61117(17) 0.0197(6) Uani d 1
H H2 -0.356100 0.206796 0.574663 0.030 Uiso calc 0.5
O O3 0.1406(6) 0.250000 0.70586(18) 0.0242(7) Uani d 1
H H3 0.324(4) 0.250000 0.712(4) 0.050(18) Uiso d 1
O O4 0.7385(4) 0.11224(16) 0.45768(12) 0.0158(4) Uani d 1
O O5 0.2171(4) 0.02170(17) 0.40087(12) 0.0156(4) Uani d 1
O O6 0.6338(4) 0.0664(2) 0.29152(12) 0.0221(4) Uani d 1
H H6 0.503(6) 0.063(3) 0.253(2) 0.036(11) Uiso d 1
O O7 0.3652(6) 0.250000 0.37052(19) 0.0222(6) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 As1 O1 7_565 . 110.76(13)
O1 As1 O2 7_565 . 113.85(8)
O1 As1 O2 . . 113.85(8)
O1 As1 O3 7_565 . 110.07(9)
O1 As1 O3 . . 110.08(8)
O2 As1 O3 . . 97.44(14)
O4 As2 O5 . . 122.36(9)
O4 As2 O6 . . 108.35(9)
O5 As2 O6 . . 107.48(10)
O4 As2 O7 . . 108.79(10)
O5 As2 O7 . . 104.52(12)
O6 As2 O7 . . 103.83(13)
O1 Al1 O1 . 5_556 180.0
O1 Al1 O4 . 1_455 89.60(8)
O1 Al1 O4 5_556 1_455 90.40(8)
O1 Al1 O4 . 5_656 90.40(8)
O1 Al1 O4 5_556 5_656 89.60(8)
O4 Al1 O4 1_455 5_656 180.00(10)
O1 Al1 O5 . . 91.05(8)
O1 Al1 O5 5_556 . 88.95(8)
O4 Al1 O5 1_455 . 89.99(8)
O4 Al1 O5 5_656 . 90.01(8)
O1 Al1 O5 . 5_556 88.95(8)
O1 Al1 O5 5_556 5_556 91.06(8)
O4 Al1 O5 1_455 5_556 90.01(8)
O4 Al1 O5 5_656 5_556 89.99(8)
O5 Al1 O5 . 5_556 180.0
As1 O1 Al1 . . 130.04(11)
As1 O2 H2 . . 109.5
As1 O2 H2 . 7_565 109.5(14)
H2 O2 H2 . 7_565 71.4
As1 O3 H3 . . 109(4)
As2 O4 Al1 . 1_655 134.40(11)
As2 O5 Al1 . . 129.08(11)
As2 O6 H6 . . 109(3)
As2 O7 As2 . 7_565 134.45(17)
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
As1 O1 7_565 1.6594(19) y
As1 O1 . 1.6594(19) y
As1 O2 . 1.704(3) y
As1 O3 . 1.712(3) y
As2 O4 . 1.6379(18) y
As2 O5 . 1.6416(19) y
As2 O6 . 1.720(2) y
As2 O7 . 1.7361(11) y
Al1 O1 . 1.8739(18) y
Al1 O1 5_556 1.8740(18) y
Al1 O4 1_455 1.9008(18) y
Al1 O4 5_656 1.9008(18) y
Al1 O5 . 1.9053(19) y
Al1 O5 5_556 1.9053(19) y
O2 H2 . 0.8200 ?
O2 H2 7_565 0.82(6) ?
O3 H3 . 0.90(2) ?
O6 H6 . 0.879(18) ?
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
O2 H2 O4 1_455 0.82 2.17 2.869(3) 142.5
O2 H2 O1 1_455 0.82 2.43 3.046(3) 132.8
O3 H3 O3 6_657 0.90(2) 2.02(3) 2.806(3) 146(5)
O6 H6 O6 6_556 0.879(18) 1.93(2) 2.7659(19) 158(4)
