Tetrabutylammonium hydrogen phenylarsonate–phenylarsonic acid (1/1)
Reck, Lukas; Schmitt, Wolfgang; Acta Crystallographica Section E 68 (2012) m1212–m1213; doi:10.1107/S1600536812035362

data_2236658
_publ_section_title
;
 Tetrabutylammonium hydrogen phenylarsonate--phenylarsonic acid (1/1)
;
_journal_coeditor_code           TK5138
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1212
_journal_page_last               m1213
_journal_paper_doi               10.1107/S1600536812035362
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H36 N +, C6 H6 As O3 -, C6 H7 As O3'
_chemical_formula_moiety         'C16 H36 N +, C6 H6 As O3 -, C6 H7 As O3'
_chemical_formula_sum            'C28 H49 As2 N O6'
_chemical_formula_weight         645.52
_chemical_name_common
'Tetrabutylammonium sesquihydrogen(phenylarsonate)'
_chemical_name_systematic
;
Tetrabutylammonium hydrogen phenylarsonate--phenylarsonic acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.005(5)
_cell_angle_beta                 97.749(4)
_cell_angle_gamma                114.289(4)
_cell_formula_units_Z            2
_cell_length_a                   9.035(2)
_cell_length_b                   10.137(3)
_cell_length_c                   18.789(5)
_cell_measurement_reflns_used    232
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.27
_cell_volume                     1539.2(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and <i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and <i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_solution
'SHELXS97 (Sheldrick, 2008) and <i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0323
_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       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15253
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.2175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                6769
_reflns_number_total             7513
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk5138.cif
_cod_data_source_block           I
_cod_database_code               2236658
_cod_database_fobs_code          2236658