Crystal structure of di-benzyl-ammonium hydrogen (4-amino-phen-yl)arsonate monohydrate.
Traoré, Bocar; Diallo, Waly; Sidibé, Mamadou; Diop, Libasse; Plasseraud, Laurent; Cattey, Hélène; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1003–1007; doi:10.1107/S205698902300837X

data_2022873
_publ_section_title
;
 Crystal structure of di-benzyl-ammonium hydrogen
 (4-amino-phen-yl)arsonate monohydrate.
;
_journal_coeditor_code           DJ2065
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1003
_journal_page_last               1007
_journal_paper_doi               10.1107/S205698902300837X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C14 H16 N +, C6 H7 As N O3 -, H2 O'
_chemical_formula_moiety         'C14 H16 N +, C6 H7 As N O3 -, H2 O'
_chemical_formula_sum            'C20 H25 As N2 O4'
_chemical_formula_weight         432.34
_chemical_name_systematic
;
Dibenzylammonium hydrogen (4-aminophenyl)arsonate monohydrate
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_conform_dict_name         cif_core.dic
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;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7500(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8242(5)
_cell_length_b                   10.6574(6)
_cell_length_c                   19.2507(11)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.78
_cell_volume                     1997.15(19)
_computing_cell_refinement
;
SAINT V8.34A (Bruker, 2013)
;
_computing_data_collection
;
APEX2 V8.34A (Bruker, 2014)
;
_computing_data_reduction
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SAINT V8.34A (Bruker, 2013)
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_computing_molecular_graphics
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67932
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.834
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0228P)^2^+1.3431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                4119
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2065sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022873.cif.'
_cod_database_code               2022873
_cod_database_fobs_code          2022873
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.746
_shelx_hkl_checksum              57043
_shelx_res_checksum              95741