Synthesis and crystal structure of (NH4)[Ni3(HAsO4)(AsO4)(OH)2]
Eder, Felix; Weil, Matthias; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024003487

data_2023092
_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
;
<i>SHELXT</i> (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, \w 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
;
(<i>LANA</i>; Koziskova <i>et al.</i>,  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/[\s^2^(Fo^2^)+(0.1507P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.675
_shelx_hkl_checksum              27374
_shelx_res_checksum              26012