M<sup>3+</sup>(H<sub>2</sub>AsO<sub>4</sub>)(H<sub>2</sub>As<sub>2</sub>O<sub>7</sub>) (M<sup>3+</sup> = Al, Ga) and In<sub>2</sub>(H<sub>2</sub>AsO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>As<sub>2</sub>O<sub>7</sub>)<sub>2</sub>: a new layer structure type and a new framework structure type containing the rare H<sub>2</sub>As<sub>2</sub>O<sub>7</sub><sup>2-</sup> group.
Schwendtner, Karolina; Kolitsch, Uwe; Acta crystallographica. Section C, Structural chemistry 73 (2017) 600–608; doi:10.1107/S2053229617009676

data_2311888
_publ_section_title
;
 M<sup>3+</sup>(H<sub>2</sub>AsO<sub>4</sub>)(H<sub>2</sub>As<sub>2</sub>O<sub>7</sub>)
 (M<sup>3+</sup> = Al, Ga) and
 In<sub>2</sub>(H<sub>2</sub>AsO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>As<sub>2</sub>O<sub>7</sub>)<sub>2</sub>:
 a new layer structure type and a new framework structure type containing
 the rare H<sub>2</sub>As<sub>2</sub>O<sub>7</sub><sup>2-</sup> 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          'In2 (H2 As1 O4)2 (H2 As2 O7)2'
_chemical_formula_structural     'In2 (H2 As1 O4)2 (H2 As2 O7)2'
_chemical_formula_sum            'As6 H8 In2 O22'
_chemical_formula_weight         1039.22
_chemical_name_common
'indum dihydrogen arsenate dihydrogen diarsenate'
_chemical_name_systematic
'Diindium bis[dihydrogen arsenate(V)] bis[dihydrogen diarsenate(V)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 101.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.487(2)
_cell_length_b                   11.529(2)
_cell_length_c                   12.553(3)
_cell_measurement_reflns_used    6682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      2.037
_cell_volume                     1771.5(6)
_computing_cell_refinement
;
SCALEPACK (Otwinowski <i>et al.</i>, 2003)
;
_computing_data_collection
;
COLLECT (Nonius, 2003)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski <i>et al.</i>, 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 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD single-crystal four-circle'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12567
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.581
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    13.841
_exptl_absorpt_correction_T_max  0.6815
_exptl_absorpt_correction_T_min  0.4034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski <i>et al.</i>, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.135
_refine_diff_density_min         -1.678
_refine_ls_extinction_coef       0.00083(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0338
_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/[\s^2^(Fo^2^)+19.0117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                5562
_reflns_number_total             6428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ly3048sup1.cif
_cod_data_source_block           In2H2AsO42H2As2O72
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311888
_shelx_estimated_absorpt_t_min   0.404
_shelx_estimated_absorpt_t_max   0.682
_shelx_hkl_checksum              8218
_shelx_res_checksum              75767