#------------------------------------------------------------------------------ #$Date: 2017-10-13 01:08:28 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201955 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/56/2005609.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005609 loop_ _publ_author_name 'Hundal, M. S.' 'Hundal, G.' 'Parmar, S. S.' _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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 As 0.0345(4) 0.0299(3) 0.0439(4) -0.0055(3) 0.0046(2) -0.0002(3) O1 0.057(3) 0.044(3) 0.045(3) 0.005(2) 0.029(2) -0.005(2) O2 0.058(3) 0.031(3) 0.048(3) -0.006(2) 0.019(2) -0.006(2) O3 0.034(3) 0.041(2) 0.056(3) -0.001(2) 0.005(2) 0.014(2) O4 0.039(3) 0.058(3) 0.065(3) -0.006(2) 0.010(2) 0.021(3) C1 0.047(4) 0.035(4) 0.034(4) -0.005(3) 0.011(3) 0.008(3) C2 0.060(5) 0.028(3) 0.053(4) -0.009(3) 0.006(4) 0.002(3) C3 0.056(5) 0.029(4) 0.051(4) 0.005(3) 0.011(4) -0.003(3) C4 0.038(4) 0.039(4) 0.041(4) 0.004(3) 0.011(3) 0.003(3) C5 0.029(3) 0.026(3) 0.045(4) -0.001(3) 0.000(3) 0.001(3) C6 0.031(3) 0.031(3) 0.030(3) 0.000(3) 0.003(3) 0.001(3) C7 0.039(4) 0.031(3) 0.031(3) 0.003(3) 0.005(3) 0.005(3) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol As 1 0.19062(13) 0.18920(4) 0.23983(7) 0.0360(3) Uani d . As O1 1 -0.3592(9) 0.1363(3) 0.4798(4) 0.0476(12) Uani d . O O2 1 -0.0640(9) 0.2045(3) 0.3690(4) 0.0450(12) Uani d . O O3 1 -0.0217(8) 0.2219(3) 0.1054(5) 0.0436(11) Uani d . O O4 1 0.4878(9) 0.1503(3) 0.0551(5) 0.0536(13) Uani d . O C1 1 -0.2190(13) -0.0229(4) 0.3452(6) 0.038(2) Uani d . C H1A 1 -0.3515(13) -0.0306(4) 0.4066(6) 0.080 Uiso d R H C2 1 -0.1346(14) -0.0909(4) 0.2711(7) 0.047(2) Uani d . C H2A 1 -0.2074(14) -0.1471(4) 0.2809(7) 0.080 Uiso d R H C3 1 0.0567(14) -0.0780(4) 0.1832(7) 0.045(2) Uani d . C H3B 1 0.1141(14) -0.1257(4) 0.1323(7) 0.080 Uiso d R H C4 1 0.1683(13) 0.0015(4) 0.1665(6) 0.039(2) Uani d . C H4A 1 0.3018(13) 0.0098(4) 0.1058(6) 0.080 Uiso d R H C5 1 0.0789(12) 0.0699(4) 0.2407(6) 0.0335(14) Uani d . C C6 1 -0.1106(11) 0.0574(4) 0.3278(6) 0.0305(14) Uani d . C C7 1 -0.1918(12) 0.1345(4) 0.4002(6) 0.0334(14) Uani d . C H31 1 0.0299 0.2578 0.0418 0.050 Uiso d . H H42 1 0.4262 0.1943 -0.0027 0.050 Uiso d . H H41 1 0.6344 0.1844 0.0629 0.050 Uiso d . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O3 As O2 93.4(2) yes O3 As C5 96.2(2) yes O2 As C5 84.2(2) yes O3 As O4 83.5(2) yes O2 As O4 171.5(2) yes C5 As O4 88.3(2) yes C7 O2 As 115.6(4) yes C2 C1 C6 118.6(6) yes C3 C2 C1 119.8(6) yes C2 C3 C4 122.0(6) yes C3 C4 C5 117.6(6) yes C6 C5 C4 120.5(6) yes C6 C5 As 111.4(4) yes C4 C5 As 128.1(5) yes C5 C6 C1 121.5(6) yes C5 C6 C7 115.8(5) yes C1 C6 C7 122.7(5) yes O1 C7 O2 121.7(6) yes O1 C7 C6 125.4(6) yes O2 C7 C6 113.0(5) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag As O3 1.763(5) yes As O2 1.925(4) yes As C5 1.945(6) yes As O4 2.560(5) yes O1 C7 1.217(7) yes O2 C7 1.324(7) yes C1 C2 1.382(9) yes C1 C6 1.385(8) yes C2 C3 1.384(10) yes C3 C4 1.381(9) yes C4 C5 1.396(9) yes C5 C6 1.371(8) yes C6 C7 1.479(8) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O3 As O2 C7 96.1(5) no C5 As O2 C7 0.3(5) no O4 As O2 C7 27.5(15) no C6 C1 C2 C3 0.8(10) no C1 C2 C3 C4 0.1(11) no C2 C3 C4 C5 -0.8(10) no C3 C4 C5 C6 0.8(10) no C3 C4 C5 As -179.4(5) no O3 As C5 C6 -93.3(5) no O2 As C5 C6 -0.5(4) no O4 As C5 C6 -176.6(4) no O3 As C5 C4 86.8(6) no O2 As C5 C4 179.6(6) no O4 As C5 C4 3.5(6) no C4 C5 C6 C1 0.0(10) no As C5 C6 C1 -179.8(5) no C4 C5 C6 C7 -179.5(6) no As C5 C6 C7 0.6(7) no C2 C1 C6 C5 -0.8(10) no C2 C1 C6 C7 178.7(6) no As O2 C7 O1 -179.3(5) no As O2 C7 C6 0.0(7) no C5 C6 C7 O1 178.9(6) no C1 C6 C7 O1 -0.7(10) no C5 C6 C7 O2 -0.4(8) no C1 C6 C7 O2 -179.9(6) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21138038