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#$Date: 2024-04-27 04:54:31 +0300 (Sat, 27 Apr 2024) $
#$Revision: 291378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023092.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_2023092
loop_
_publ_author_name
'Eder, Felix'
'Weil, Matthias'
_publ_section_title
;
 Synthesis and crystal structure of (NH4)[Ni3(HAsO4)(AsO4)(OH)2]
;
_journal_coeditor_code           HB8094
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024003487
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(N H4) [Ni3 (H As O4) (As O4) (O H)2]'
_chemical_formula_moiety         'H4 N1 +, As2 H3 Ni3 O10 -'
_chemical_formula_sum            'As2 H7 N Ni3 O10'
_chemical_formula_weight         507.04
_chemical_name_systematic
;
Ammonium trinickel(II) hydrogen arsenate arsenate dihydroxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 112.658(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.178(2)
_cell_length_b                   5.9156(11)
_cell_length_c                   7.7158(14)
_cell_measurement_reflns_used    7257
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.92
_cell_measurement_theta_min      4.07
_cell_volume                     428.71(15)
_computing_cell_refinement
;
X-AREA (Stoe, 2021)
;
_computing_data_collection
;
X-AREA (Stoe, 2021)
;
_computing_data_reduction
;
X-AREA (Stoe, 2021)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2016)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Stoe Stadivari CCD'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3235
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.338
_diffrn_reflns_theta_min         2.861
_diffrn_source                   Axo_Mo
_exptl_absorpt_coefficient_mu    14.228
_exptl_absorpt_correction_T_max  0.3451
_exptl_absorpt_correction_T_min  0.2808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(LANA; Koziskova et al.,  2016)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.928
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.953
_refine_diff_density_min         -2.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1507P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                2214
_reflns_number_total             3235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8094.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2023092
_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   0.536
_shelx_estimated_absorpt_t_max   0.675
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.000000 0.000000 0.000000 0.0123(4) Uani d 1 . .
Ni Ni2 0.250000 0.250000 0.000000 0.0125(4) Uani d 1 . .
As As1 0.06863(12) 0.500000 0.23948(15) 0.0106(3) Uani d 1 . .
O O1 0.2130(9) 0.500000 0.1813(13) 0.0131(14) Uani d 1 . .
O O2 0.1181(11) 0.500000 0.4737(14) 0.0211(19) Uani d 1 . .
O O3 -0.0309(6) 0.2619(10) 0.1642(9) 0.0130(10) Uani d 1 . .
O O4 0.2077(9) 0.000000 0.1357(12) 0.0128(14) Uani d 1 . .
N N1 0.000000 0.000000 0.500000 0.024(3) Uani d 1 . .
H H1 0.03(2) 0.500000 0.48(7) 0.036 Uiso d 0.5 . .
H H2 0.22(2) 0.000000 0.257(9) 0.036 Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
_geom_angle_publ_flag
O4 Ni1 O4 . 5 180.0 ?
O4 Ni1 O3 . 5 86.6(2) ?
O4 Ni1 O3 5 5 93.4(2) ?
O4 Ni1 O3 . 6 93.4(2) ?
O4 Ni1 O3 5 6 86.6(2) ?
O3 Ni1 O3 5 6 84.9(3) ?
O4 Ni1 O3 . 2 86.6(2) ?
O4 Ni1 O3 5 2 93.4(2) ?
O3 Ni1 O3 5 2 95.1(3) ?
O3 Ni1 O3 6 2 180.0(3) ?
O4 Ni1 O3 . . 93.4(2) ?
O4 Ni1 O3 5 . 86.6(2) ?
O3 Ni1 O3 5 . 180.0 ?
O3 Ni1 O3 6 . 95.1(3) ?
O3 Ni1 O3 2 . 84.9(3) ?
O4 Ni2 O4 7 . 180.0 ?
O4 Ni2 O3 7 8 87.0(3) ?
O4 Ni2 O3 . 8 93.1(3) ?
O4 Ni2 O3 7 2 93.0(3) ?
O4 Ni2 O3 . 2 86.9(3) ?
O3 Ni2 O3 8 2 180.0 ?
O4 Ni2 O1 7 . 87.6(3) ?
O4 Ni2 O1 . . 92.4(3) ?
O3 Ni2 O1 8 . 92.4(3) ?
O3 Ni2 O1 2 . 87.6(3) ?
O4 Ni2 O1 7 7 92.4(3) ?
O4 Ni2 O1 . 7 87.6(3) ?
O3 Ni2 O1 8 7 87.6(3) ?
O3 Ni2 O1 2 7 92.4(3) ?
O1 Ni2 O1 . 7 180.0(4) ?
O2 As1 O1 . . 110.7(5) ?
O2 As1 O3 . 6_565 105.1(3) ?
O1 As1 O3 . 6_565 111.9(3) ?
O2 As1 O3 . . 105.1(3) ?
O1 As1 O3 . . 111.9(3) ?
O3 As1 O3 6_565 . 111.8(4) ?
As1 O1 Ni2 . . 123.8(3) ?
As1 O1 Ni2 . 4 123.8(3) ?
Ni2 O1 Ni2 . 4 86.1(3) ?
As1 O3 Ni2 . 2 126.1(3) ?
As1 O3 Ni1 . . 127.5(3) ?
Ni2 O3 Ni1 2 . 89.0(2) ?
Ni2 O4 Ni2 4_545 . 98.4(4) ?
Ni2 O4 Ni1 4_545 . 97.4(3) ?
Ni2 O4 Ni1 . . 97.4(3) ?
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
Ni1 O4 . 1.965(8) ?
Ni1 O4 5 1.965(8) ?
Ni1 O3 5 2.100(6) ?
Ni1 O3 6 2.100(6) ?
Ni1 O3 2 2.100(6) ?
Ni1 O3 . 2.100(6) ?
Ni2 O4 7 1.954(6) ?
Ni2 O4 . 1.954(6) ?
Ni2 O3 8 2.099(6) ?
Ni2 O3 2 2.099(6) ?
Ni2 O1 . 2.166(7) ?
Ni2 O1 7 2.166(7) ?
As1 O2 . 1.679(10) ?
As1 O1 . 1.693(9) ?
As1 O3 6_565 1.701(6) ?
As1 O3 . 1.701(6) ?
