#------------------------------------------------------------------------------
#$Date: 2019-12-25 22:25:31 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/14/2311440.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_2311440
loop_
_publ_author_name
'Ring, Joseph'
'Lindenthal, Lorenz'
'Weil, Matthias'
'Stöger, Berthold'
_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       'ω and φ 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
;
(SADABS; Krause et al., 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/[σ²(Fo²)+(0.0200P)²+0.0156P] where P=(Fo²+2Fc²)/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 > 2σ(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_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.32467(4) 0.36827(2) 0.84669(4) 0.00611(7) Uani d 1
As As2 0.82170(4) 0.37010(2) 0.50756(4) 0.00595(7) Uani d 1
Na Na1 0.85834(16) 0.40338(8) -0.00598(15) 0.0091(2) Uani d 1
Na Na2 0.34819(17) 0.39825(9) 0.26282(16) 0.0134(3) Uani d 1
O O1 0.2417(3) 0.26833(14) 0.7478(3) 0.0108(4) Uani d 1
O O2 0.5315(3) 0.34069(15) 0.9726(3) 0.0099(4) Uani d 1
O O3 0.1910(3) 0.42983(14) 0.9809(3) 0.0078(4) Uani d 1
O O4 0.4015(3) 0.44833(15) 0.6878(3) 0.0124(4) Uani d 1
O O5 0.9202(3) 0.26110(14) 0.5709(3) 0.0113(4) Uani d 1
O O6 0.8540(3) 0.45079(14) 0.6715(3) 0.0098(4) Uani d 1
O O7 0.9303(3) 0.40531(15) 0.3188(3) 0.0093(4) Uani d 1
O O8 0.5931(3) 0.34459(14) 0.4613(3) 0.0082(4) Uani d 1
H H1 0.545(7) 0.2797(14) 0.970(6) 0.055(15) Uiso d 1
H H2 0.462(5) 0.415(3) 0.619(5) 0.038(13) Uiso d 1
H H3 1.026(4) 0.270(3) 0.627(6) 0.071(18) Uiso d 1
H H4 0.995(5) 0.457(2) 0.332(6) 0.045(13) 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O3 As1 O1 . . 120.05(10)
O3 As1 O4 . . 107.40(10)
O1 As1 O4 . . 109.92(11)
O3 As1 O2 . . 105.89(10)
O1 As1 O2 . . 109.06(10)
O4 As1 O2 . . 103.17(10)
O6 As2 O8 . . 112.80(10)
O6 As2 O7 . . 111.60(10)
O8 As2 O7 . . 111.00(10)
O6 As2 O5 . . 110.24(10)
O8 As2 O5 . . 104.21(10)
O7 As2 O5 . . 106.56(10)
O3 Na1 O5 3_666 4_565 161.36(9)
O3 Na1 O3 3_666 1_654 90.20(7)
O5 Na1 O3 4_565 1_654 89.30(8)
O3 Na1 O7 3_666 . 86.19(8)
O5 Na1 O7 4_565 . 75.23(8)
O3 Na1 O7 1_654 . 83.49(8)
O3 Na1 O2 3_666 1_554 102.04(8)
O5 Na1 O2 4_565 1_554 80.75(8)
O3 Na1 O2 1_654 1_554 166.71(9)
O7 Na1 O2 . 1_554 102.26(9)
O3 Na1 O6 3_666 1_554 79.94(8)
O5 Na1 O6 4_565 1_554 118.47(8)
O3 Na1 O6 1_654 1_554 83.21(8)
O7 Na1 O6 . 1_554 160.71(8)
O2 Na1 O6 1_554 1_554 93.76(8)
O8 Na2 O3 . 1_554 156.69(9)
O8 Na2 O1 . 4_565 86.89(8)
O3 Na2 O1 1_554 4_565 90.22(8)
O8 Na2 O6 . 3_666 122.07(8)
O3 Na2 O6 1_554 3_666 77.53(7)
O1 Na2 O6 4_565 3_666 126.96(8)
O8 Na2 O2 . 1_554 92.76(8)
O3 Na2 O2 1_554 1_554 63.95(7)
O1 Na2 O2 4_565 1_554 81.03(8)
O6 Na2 O2 3_666 1_554 132.91(8)
O8 Na2 O4 . 3_666 73.31(7)
O3 Na2 O4 1_554 3_666 104.07(8)
O1 Na2 O4 4_565 3_666 157.97(8)
O6 Na2 O4 3_666 3_666 73.32(7)
O2 Na2 O4 1_554 3_666 90.18(7)
O8 Na2 O7 . 1_455 128.32(8)
O3 Na2 O7 1_554 1_455 72.63(7)
O1 Na2 O7 4_565 1_455 74.48(7)
O6 Na2 O7 3_666 1_455 52.53(6)
O2 Na2 O7 1_554 1_455 129.53(8)
O4 Na2 O7 3_666 1_455 125.50(7)
As1 O1 Na2 . 4_566 131.96(12)
As1 O2 Na1 . 1_556 135.72(11)
As1 O2 Na2 . 1_556 86.99(8)
Na1 O2 Na2 1_556 1_556 109.31(9)
As1 O2 H1 . . 107(3)
Na1 O2 H1 1_556 . 104(3)
Na2 O2 H1 1_556 . 111(3)
As1 O3 Na1 . 3_666 130.46(11)
As1 O3 Na2 . 1_556 101.02(9)
Na1 O3 Na2 3_666 1_556 100.03(8)
As1 O3 Na1 . 1_456 122.85(11)
Na1 O3 Na1 3_666 1_456 89.80(7)
Na2 O3 Na1 1_556 1_456 110.53(9)
As1 O4 Na2 . 3_666 128.10(12)
As1 O4 H2 . . 105(3)
Na2 O4 H2 3_666 . 99(3)
As2 O5 Na1 . 4_566 134.83(12)
As2 O5 H3 . . 111(3)
Na1 O5 H3 4_566 . 113(3)
As2 O6 Na1 . 1_556 122.07(11)
As2 O6 Na2 . 3_666 128.58(11)
Na1 O6 Na2 1_556 3_666 90.36(7)
As2 O7 Na1 . . 137.29(12)
As2 O7 Na2 . 1_655 126.26(11)
Na1 O7 Na2 . 1_655 90.85(7)
As2 O7 H4 . . 114(3)
Na1 O7 H4 . . 102(3)
Na2 O7 H4 1_655 . 61(3)
As2 O8 Na2 . . 137.60(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
As1 O3 . 1.6484(19)
As1 O1 . 1.657(2)
As1 O4 . 1.730(2)
As1 O2 . 1.736(2)
As2 O6 . 1.663(2)
As2 O8 . 1.668(2)
As2 O7 . 1.711(2)
As2 O5 . 1.713(2)
Na1 O3 3_666 2.337(2)
Na1 O5 4_565 2.376(2)
Na1 O3 1_654 2.382(2)
Na1 O7 . 2.456(2)
Na1 O2 1_554 2.459(2)
Na1 O6 1_554 2.498(2)
Na2 O8 . 2.338(2)
Na2 O3 1_554 2.371(2)
Na2 O1 4_565 2.419(2)
Na2 O6 3_666 2.586(2)
Na2 O2 1_554 2.703(3)
Na2 O4 3_666 2.769(3)
Na2 O7 1_455 3.000(3)
O2 H1 . 0.847(19)
O4 H2 . 0.828(18)
O5 H3 . 0.847(19)
O7 H4 . 0.849(19)
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 H1 O8 4_566 0.847(19) 1.750(19) 2.595(3) 175(5)
O4 H2 O8 . 0.828(18) 1.815(19) 2.643(3) 178(4)
O5 H3 O1 1_655 0.847(19) 1.73(2) 2.566(3) 171(5)
O7 H4 O6 3_766 0.849(19) 1.66(2) 2.500(3) 169(4)
