1-Hydroxy-2,1λ^5^-benzoxarsol-3-one Monohydrate
Hundal, M. S.; Hundal, G.; Parmar, S. S.; Acta Crystallographica Section C 52 (1996) 2726–2728; doi:10.1107/S0108270196007640

data_2005609
_publ_section_title
;
 1-Hydroxy-2,1\l^5^-benzoxarsol-3-one Monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2726
_journal_page_last               2728
_journal_paper_doi               10.1107/S0108270196007640
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C7 H5 As1 O3, H2 O1'
_chemical_formula_sum            'C7 H7 As O4'
_chemical_formula_weight         230.05
_chemical_name_systematic
'1-hydroxy-2,1\l^5^-benzoxarsol-3-one monohydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 93.64(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.1840(10)
_cell_length_b                   15.569(2)
_cell_length_c                   10.0530(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     809.7(2)
_computing_molecular_graphics    'SHELXTL95 (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q-\q
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2872
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      1.87
_exptl_crystal_density_method    'flotation in benzene/bromoform'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.475
_refine_ls_extinction_coef       0.0041(11)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0253P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1037
_refine_ls_wR_factor_obs         0.0901
_reflns_number_observed          961
_reflns_number_total             1424
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1033.cif
_cod_data_source_block           arsenic
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C7 H7 As1 O4'
_cod_database_code               2005609