Crystal structure of sodium di-hydrogen arsenate.
Ring, Joseph; Lindenthal, Lorenz; Weil, Matthias; Stöger, Berthold; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1520–1522; doi:10.1107/S2056989017013470

data_2311440
_publ_section_title
;
 Crystal structure of sodium di-hydrogen arsenate.
;
_journal_coeditor_code           HB7706
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1520
_journal_page_last               1522
_journal_paper_doi               10.1107/S2056989017013470
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Na (H2 As O4)'
_chemical_formula_moiety         'Na As H2 O4'
_chemical_formula_sum            'As H2 Na O4'
_chemical_formula_weight         163.93
_chemical_name_systematic
;
Sodium dihydrogen arsenate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.0528(14)
_cell_length_b                   13.798(3)
_cell_length_c                   7.4792(15)
_cell_measurement_reflns_used    2433
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.834
_cell_measurement_theta_min      3.104
_cell_volume                     726.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates taken from isotypic structure'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11092
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.592
_diffrn_reflns_theta_min         2.892
_exptl_absorpt_coefficient_mu    9.320
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.996
_exptl_crystal_description       lath
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.863
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2651
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0200P)^2^+0.0156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                1890
_reflns_number_total             2651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7706sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311440
_shelx_hkl_checksum              82130
_shelx_res_checksum              31967