#------------------------------------------------------------------------------ #$Date: 2017-10-13 01:08:28 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201955 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004872.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_2004872 loop_ _publ_author_name 'Abdellahi, M. O.' 'Jouini, T.' _publ_contact_author ; Prof. Tahar JOUINI D\'epartement de Chimie Facult\'e des Sciences Campus Universitaire Tunis 1060 Tunisie. ; _publ_section_title ; m-Anisidinium Dihydrogenmonoarsenate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1198 _journal_page_last 1200 _journal_paper_doi 10.1107/S0108270195012947 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C7 H12 As N O5' _chemical_formula_structural (1,3-CH3O-C6H4-NH3)H2AsO4 _chemical_formula_sum 'C7 H12 As N O5' _chemical_formula_weight 265.10 _chemical_name_systematic ; m-Anisidinium Dihydrogenmonoarsenate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2bc' _symmetry_space_group_name_H-M 'P 1 1 21/b' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 93.50(10) _cell_formula_units_Z 4 _cell_length_a 15.320(3) _cell_length_b 7.9150(10) _cell_length_c 8.7630(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 16 _cell_measurement_theta_min 12 _cell_volume 1060.6(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL93 _computing_structure_refinement SHELXL93 _computing_structure_solution SHELXS86 _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'CAD4 diffractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71200 _diffrn_reflns_av_R_equivalents 0.0383 _diffrn_reflns_av_sigmaI/netI 0.0363 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1932 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_theta_min 1.33 _diffrn_standards_decay_% 2 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 3.202 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.660 _exptl_crystal_description plate _exptl_crystal_F_000 536 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.854 _refine_diff_density_min -1.062 _refine_ls_extinction_coef 0.0010(10) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.304 _refine_ls_goodness_of_fit_obs 1.331 _refine_ls_hydrogen_treatment 'refall except H1N and HC6' _refine_ls_matrix_type full _refine_ls_number_parameters 170 _refine_ls_number_reflns 1861 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.304 _refine_ls_restrained_S_obs 1.331 _refine_ls_R_factor_all 0.0707 _refine_ls_R_factor_obs 0.0507 _refine_ls_shift/esd_max 0.059 _refine_ls_shift/esd_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.9240P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1525 _refine_ls_wR_factor_obs 0.1359 _reflns_number_observed 1454 _reflns_number_total 1861 _reflns_observed_criterion >2sigma(I) _cod_data_source_file du1130.cif _cod_data_source_block abd2 _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'none' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.9240P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.9240P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 1 21/b' _cod_database_code 2004872 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z+1/2' '-x, -y, -z' 'x, 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 0.0380(4) 0.0225(4) 0.0282(4) 0.0103(2) -0.0020(3) 0.0003(3) O1 0.059(3) 0.031(3) 0.042(3) 0.016(2) -0.015(2) -0.007(2) O2 0.045(3) 0.030(2) 0.032(2) 0.010(2) 0.007(2) 0.000(2) O3 0.043(3) 0.028(3) 0.093(5) 0.012(2) 0.018(3) 0.021(3) O4 0.087(4) 0.035(3) 0.027(3) 0.019(3) -0.003(3) -0.004(3) O5 0.051(4) 0.185(8) 0.050(4) 0.025(4) -0.008(3) -0.008(5) N 0.035(3) 0.029(3) 0.041(4) 0.008(2) 0.001(3) 0.003(3) C1 0.033(3) 0.047(4) 0.037(4) 0.007(3) -0.002(3) -0.006(3) C2 0.042(4) 0.053(5) 0.040(5) 0.015(3) -0.004(4) 0.005(4) C3 0.043(5) 0.108(8) 0.045(5) 0.024(5) -0.001(4) 0.007(5) C4 0.037(5) 0.222(15) 0.043(6) 0.025(7) -0.001(4) 0.006(7) C5 0.051(7) 0.33(3) 0.061(7) 0.043(10) 0.030(6) 0.006(12) C6 0.047(5) 0.197(14) 0.043(6) 0.029(7) 0.008(4) 0.001(7) C7 0.085(10) 0.17(2) 0.040(7) 0.037(12) -0.003(6) 0.012(8) 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_type_symbol As 1 .43245(4) .24242(7) .96687(8) .0292(3) Uani d As O1 1 .3676(3) .3274(6) .8423(6) .0440(10) Uani d O O2 1 .5285(3) .1915(5) .8994(5) .0350(10) Uani d O O3 1 .3782(4) .0680(7) 1.0433(8) .055(2) Uani d O O4 1 .4466(4) .3851(7) 1.1111(7) .049(2) Uani d O O5 1 .1047(4) .1610(10) .1941(8) .094(3) Uani d O N 1 .3344(4) .1491(8) .5808(8) .0350(10) Uani d N C1 1 .2440(4) .1641(9) .5308(9) .039(2) Uani d C C2 1 .2233(5) .1570(10) .3794(9) .044(2) Uani d C C3 1 .1358(5) .1660(10) .3400(10) .065(3) Uani d C C4 1 .0735(6) .185(2) .4480(10) .100(5) Uani d C C5 1 .0978(8) .196(3) .597(2) .144(8) Uani d C C6 1 .1834(6) .183(2) .6420(10) .095(4) Uani d C C7 1 .1650(10) .154(3) .073(2) .098(6) Uani d C H1N 1 .3623 .2373 .6667 .08(3) Uiso d H H2N 1 .341(5) .049(12) .607(10) .06(3) Uiso d H H3N 1 .367(5) .181(9) .512(8) .03(2) Uiso d H HC2 1 .268(5) .136(9) .314(9) .05(2) Uiso d H HC4 1 .009(8) .177(14) .416(13) .10(4) Uiso d H HC5 1 .077(10) .120(19) .673(17) .16(6) Uiso d H HC6 1 .2105 .1581 .7450 .10(4) Uiso d H H1C7 1 .184(7) .068(13) .096(13) .07(4) Uiso d H H2C7 1 .134(8) .165(15) -.002(14) .09(4) Uiso d H H3C7 1 .200(7) .252(13) .056(11) .06(3) Uiso d H HO3 1 .398(6) .002(11) 1.063(10) .04(3) Uiso d H HO4 1 .458(4) .346(8) 1.175(7) .01(2) Uiso d H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As As 0.0499 2.0058 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 O1 As O2 115.4(2) y O1 As O4 106.1(3) y O2 As O4 110.3(3) y O1 As O3 108.4(3) y O2 As O3 109.8(2) y O4 As O3 106.4(3) y O1 As HO4 122.6(17) n O2 As HO4 105.3(18) n O4 As HO4 18.1(17) n O3 As HO4 92.8(18) n As O3 HO3 122.(8) n As O4 HO4 110.(6) n C3 O5 C7 118.7(9) y C1 N H1N 119.2(5) n C1 N H2N 109.(6) n H1N N H2N 111.(6) n C1 N H3N 109.(5) n H1N N H3N 96.(5) n H2N N H3N 113.(8) n C6 C1 C2 122.9(7) y C6 C1 N 116.7(7) y C2 C1 N 120.4(6) y C1 C2 C3 117.5(7) y C1 C2 HC2 116.(5) n C3 C2 HC2 126.(5) n C4 C3 O5 114.0(7) y C4 C3 C2 121.4(8) y O5 C3 C2 124.6(8) y C3 C4 C5 118.8(9) y C3 C4 HC4 119.(7) n C5 C4 HC4 122.(7) n C4 C5 C6 122.2(10) y C4 C5 HC5 124.(10) n C6 C5 HC5 92.(10) n C1 C6 C5 117.2(9) y C1 C6 HC6 108.9(8) n C5 C6 HC6 132.3(11) n O5 C7 H1C7 97.(9) n O5 C7 H2C7 103.(9) n H1C7 C7 H2C7 123.(10) n O5 C7 H3C7 116.(7) n H1C7 C7 H3C7 122.(10) n H2C7 C7 H3C7 95.(10) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag As O1 1.647(5) y As O2 1.658(4) y As O4 1.700(5) y As O3 1.705(6) y As HO4 2.03(6) n O3 HO3 0.64(8) n O4 HO4 0.67(6) n O5 C3 1.360(10) y O5 C7 1.40(2) y N C1 1.463(9) y N H1N 1.096(6) n N H2N 0.84(9) n N H3N 0.82(8) n C1 C6 1.360(10) y C1 C2 1.360(10) y C2 C3 1.390(10) y C2 HC2 0.92(7) n C3 C4 1.36(2) y C4 C5 1.36(2) y C4 HC4 1.03(12) n C5 C6 1.38(2) y C5 HC5 0.94(15) n C6 HC6 1.016(10) n C7 H1C7 0.78(10) n C7 H2C7 0.81(13) n C7 H3C7 0.93(9) n 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 C6 C1 C2 C3 -1.4(14) N C1 C2 C3 177.9(8) C7 O5 C3 C4 175.5(16) C7 O5 C3 C2 -3.7(19) C1 C2 C3 C4 1.1(16) C1 C2 C3 O5 -179.8(9) O5 C3 C4 C5 -178.7(16) C2 C3 C4 C5 1.(2) C3 C4 C5 C6 -2.(3) C2 C1 C6 C5 0.(2) N C1 C6 C5 -179.3(14) C4 C5 C6 C1 2.(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30652148