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#$Date: 2019-12-25 22:05:48 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/13/2311372.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_2311372
loop_
_publ_author_name
'Schwendtner, Karolina'
'Kolitsch, Uwe'
_publ_section_title
;
 New M⁺, M³⁺-arsenates - the framework
 structures of AgM³⁺(HAsO₄)₂
 (M³⁺ = Al, Ga) and
 M⁺GaAs₂O₇ (M⁺ =
 Na, Ag).
;
_journal_coeditor_code           PK2600
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              785
_journal_page_last               790
_journal_paper_doi               10.1107/S2056989017005631
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Ag Al (H As O4)2'
_chemical_formula_structural     'Ag1 Al1 (H1 As1 O4)2'
_chemical_formula_sum            'Ag Al As2 H2 O8'
_chemical_formula_weight         414.71
_chemical_name_common            'silver aluminium hydrogen arsenate'
_chemical_name_systematic
'Silver(I) aluminium bis[hydrogen arsenate(V)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 108.45(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.842(2)
_cell_length_b                   9.937(2)
_cell_length_c                   8.686(2)
_cell_measurement_reflns_used    1477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.037
_cell_volume                     642.1(3)
_computing_cell_refinement
;
HKL SCALEPACK (Otwinowski et al.,  2003)
;
_computing_data_collection
;
COLLECT (Nonius, 2003)
;
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski et al.,  2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0108
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2751
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.937
_diffrn_reflns_theta_min         3.421
_exptl_absorpt_coefficient_mu    13.513
_exptl_absorpt_correction_T_max  0.4514
_exptl_absorpt_correction_T_min  0.2364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(HKL SCALEPACK; Otwinowski et al.,  2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pseudo-dipyramidal glassy'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.598
_refine_ls_extinction_coef       0.0114(3)
_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   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0139
_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)+(0.0180P)²+0.8900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                1354
_reflns_number_total             1408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2600sup1.cif
_cod_data_source_block           AgAlHAsO42
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311372
_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   0.236
_shelx_estimated_absorpt_t_max   0.451
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Ag Ag1 0.250000 0.250000 0.000000 0.03518(7) Uani d 1
Al Al 0.000000 0.13916(5) 0.250000 0.00554(9) Uani d 1
As As 0.27443(2) 0.40001(2) 0.35945(2) 0.00508(5) Uani d 1
O O1 0.17964(13) 0.26607(10) 0.24940(12) 0.00972(16) Uani d 1
O O2 0.32668(13) 0.50141(10) 0.22800(11) 0.00973(16) Uani d 1
O O3 0.44856(12) 0.35479(10) 0.51919(11) 0.00870(15) Uani d 1
O O4 0.12010(13) 0.48544(12) 0.42496(12) 0.01492(19) Uani d 1
H H 0.153(4) 0.487(3) 0.5324(12) 0.047(9) Uiso 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'
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'
Ag Ag -0.8971 1.1015 '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'
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 Al O1 . 2 96.40(7)
O1 Al O2 . 3_445 172.66(4)
O1 Al O2 2 3_445 88.33(5)
O1 Al O2 . 4_545 88.33(5)
O1 Al O2 2 4_545 172.66(4)
O2 Al O2 3_445 4_545 87.54(7)
O1 Al O3 . 7_556 94.10(5)
O1 Al O3 2 7_556 83.49(5)
O2 Al O3 3_445 7_556 92.00(5)
O2 Al O3 4_545 7_556 90.59(5)
O1 Al O3 . 8_455 83.49(5)
O1 Al O3 2 8_455 94.10(5)
O2 Al O3 3_445 8_455 90.59(5)
O2 Al O3 4_545 8_455 92.00(5)
O3 Al O3 7_556 8_455 176.41(7)
O2 As O1 . . 104.53(5)
O2 As O3 . . 114.68(5)
O1 As O3 . . 111.09(5)
O2 As O4 . . 106.25(6)
O1 As O4 . . 110.56(5)
O3 As O4 . . 109.54(5)
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
Ag1 O1 7 2.4040(11) n
Ag1 O1 . 2.4040(11) y
Ag1 O3 2_655 2.6362(11) y
Ag1 O3 8_455 2.6362(11) n
Ag1 O4 6_565 2.8202(13) y
Ag1 O4 4_545 2.8202(13) n
Ag1 O2 . 3.1259(11) y
Ag1 O2 7 3.1259(11) n
Al O1 . 1.8920(10) y
Al O1 2 1.8920(10) n
Al O2 3_445 1.8955(11) y
Al O2 4_545 1.8955(11) n
Al O3 7_556 1.9167(10) y
Al O3 8_455 1.9167(10) n
As O2 . 1.6683(9) y
As O1 . 1.6697(10) y
As O3 . 1.6710(11) y
As O4 . 1.7161(10) y
O4 H . 0.886(10) ?
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
O4 H O2 6_566 0.886(10) 1.813(18) 2.6212(17) 151(3)
