Crystallographic and computational studies of a new organoarsenate compound: <i>o</i>-anisidinium dihydroarsenate
Harchani, Ali; Trzybiński, Damian; Pawledzio, Sylwia; Woźniak, Krzysztof; Haddad, Amor; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619000172

data_2021440
_publ_section_title
;
 Crystallographic and computational studies of a new organoarsenate
 compound: <i>o</i>-anisidinium dihydroarsenate
;
_journal_coeditor_code           KU3230
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619000172
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C7 H10 N O +, H2 As O4 -'
_chemical_formula_moiety         'C7 H10 N O +, H2 As O4 -'
_chemical_formula_sum            'C7 H12 As N O5'
_chemical_formula_weight         265.10
_chemical_name_common
;
<i>o</i>-Anisidinium dihydroarsenate
;
_chemical_name_systematic
;
2-Methoxyanilinium dihydrogen arsenate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                70.769(4)
_cell_angle_beta                 75.984(4)
_cell_angle_gamma                89.624(3)
_cell_formula_units_Z            2
_cell_length_a                   5.5235(2)
_cell_length_b                   9.4385(4)
_cell_length_c                   10.4633(5)
_cell_measurement_reflns_used    5519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6400
_cell_measurement_theta_min      4.9430
_cell_volume                     498.12(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009),
DIAMOND (Brandenburg & Putz, 2005) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6075
_diffrn_reflns_theta_full        67.010
_diffrn_reflns_theta_max         67.010
_diffrn_reflns_theta_min         4.979
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.666
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions derived by Clark &
Reid
(1995)]
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       plate
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1778
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0298P)^2^+1.5814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1769
_reflns_number_total             1778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3230sup1.cif
_cod_data_source_block           I
_cod_database_code               2021440
_cod_database_fobs_code          2021440
_shelx_hkl_checksum              95304
_shelx_res_checksum              67556