#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215354.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7215354
loop_
_publ_author_name
'Guńka, Piotr A.'
'Dranka, Maciej'
'Zachara, Janusz'
_publ_section_title
;
 Supramolecular structure of ammonium polyoxoarsenates(iii)
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6163
_journal_paper_doi               10.1039/c1ce05158j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'As O2, H4 N'
_chemical_formula_sum            'As H4 N O2'
_chemical_formula_weight         124.96
_chemical_name_systematic
;
ammonium metaarsenate(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.124(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3555(13)
_cell_length_b                   4.7543(8)
_cell_length_c                   12.313(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.44
_cell_measurement_theta_min      3.30
_cell_volume                     313.51(12)
_computing_cell_refinement       'Siemens P3 software'
_computing_data_collection       'Siemens P3 software'
_computing_data_reduction        'XDISK, Siemens P3 software'
_computing_molecular_graphics
;
Diamond v3.2 (Brandenburg, 2010)'
Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565.
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997)
PLATON, A.L.Spek (2010), Utrecht Univ., Utrecht, The Netherlands
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1805
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 70
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.599
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
XEMP, Siemens P3 Software (1990)
Ellipsoid correction with mean mu*r = 0.0940
based on 12 psi-scanned reflections.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.461
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0157P)²+2.9954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                692
_reflns_number_total             730
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05158j.txt
_cod_data_source_block           asmn
_cod_original_cell_volume        313.52(12)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               7215354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
As1 As 0.70643(16) 0.76793(13) 0.25646(9) 0.0174(3) Uani 1 1 d .
N1 N 0.7566(13) 0.2490(17) 0.5085(7) 0.0221(14) Uani 1 1 d G
H1 H 0.7535 0.3966 0.4640 0.029 Uiso 1 1 d G
H2 H 0.7573 0.0913 0.4695 0.029 Uiso 1 1 d G
H3 H 0.6220 0.2519 0.5507 0.029 Uiso 1 1 d G
H4 H 0.8934 0.2560 0.5495 0.029 Uiso 1 1 d G
O1 O 0.7584(12) 0.7450(11) 0.3932(5) 0.0221(13) Uani 1 1 d .
O2 O 0.3913(11) 0.6302(10) 0.2525(6) 0.0292(13) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As1 0.0246(5) 0.0134(4) 0.0141(4) -0.0002(3) -0.0018(3) 0.0008(3)
N1 0.029(3) 0.018(3) 0.019(3) -0.001(2) -0.001(4) -0.001(4)
O1 0.033(4) 0.018(3) 0.015(2) 0.0022(19) -0.007(2) 0.001(2)
O2 0.035(3) 0.016(2) 0.037(3) -0.009(3) -0.019(4) 0.000(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 2 -2
2 0 -4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 As1 O2 99.6(3) . 2_655
O1 As1 O2 98.8(3) . .
O2 As1 O2 94.21(16) 2_655 .
H1 N1 H2 109.5 . .
H1 N1 H3 109.5 . .
H2 N1 H3 109.5 . .
H1 N1 H4 109.5 . .
H2 N1 H4 109.5 . .
H3 N1 H4 109.5 . .
As1 O2 As1 128.1(3) 2_645 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 O1 1.710(6) .
As1 O2 1.803(5) 2_655
As1 O2 1.811(6) .
N1 H1 0.8900 .
N1 H2 0.8900 .
N1 H3 0.8900 .
N1 H4 0.8900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.8900 1.8700 2.753(10) 170.00 . yes
N1 H2 O1 0.8900 1.9000 2.785(10) 177.00 1_545 yes
N1 H3 O1 0.8900 2.1500 3.015(10) 163.00 3_666 yes
N1 H3 O2 0.8900 2.4900 3.103(11) 127.00 3_666 yes
N1 H4 O1 0.8900 1.9900 2.863(10) 166.00 3_766 yes
