#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/16/2011673.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_2011673 loop_ _publ_author_name 'F\'abry, Jan' 'Kroupa, Jan' 'C\'isa\n-alkylammonium dihydrogenphosphates and -arsenates and ferroelastic n-hexyl- and n-octylammonium dihydrogenarsenate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 22 _journal_page_last 25 _journal_paper_doi 10.1107/S0108270100013834 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '(C6 H13 N H3 )[As(O)2 (OH)2 ]' _chemical_formula_moiety 'C6 H16 N + , As H2 O4 -' _chemical_formula_structural '(C6 H13 N H3) (H2 As O4)' _chemical_formula_sum 'C6 H18 As N O4' _chemical_formula_weight 243.13 _chemical_name_systematic ' n-hexylammonium dihydrogenarsenate' _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' _cell_angle_alpha 90.00 _cell_angle_beta 90.64(7) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 9.3105(7) _cell_length_b 29.929(2) _cell_length_c 7.453(6) _cell_measurement_reflns_used 25 _cell_measurement_temperature 292.0(10) _cell_measurement_theta_max 13.9 _cell_measurement_theta_min 12.6 _cell_volume 2076.7(17) _computing_cell_refinement 'Enraf-Nonius Software' _computing_data_collection 'Enraf-Nonius Software (Enraf-Nonius, 1989)' _computing_data_reduction 'JANA2000 (Pet\3\s(I) _cod_data_source_file av1051.cif _cod_data_source_block C6ADA _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 2077(2) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2011673 _cod_database_fobs_code 2011673 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_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol As1 .08376(3) .302390(10) .25269(4) .02320(10) Uani . 1 As O11 -.0423(3) .34309(9) .2279(4) .0414(9) Uani . 1 O O21 .1177(2) .29244(8) .4672(2) .0351(8) Uani . 1 O O31 .2201(2) .31701(8) .1270(3) .0341(7) Uani . 1 O O41 .0102(2) .25386(8) .1756(3) .0367(8) Uani . 1 O As2 .57995(3) .300060(10) .26243(4) .02370(10) Uani . 1 As O12 .4614(3) .34303(9) .2641(3) .0410(9) Uani . 1 O O22 .6188(3) .29041(9) .0427(3) .0388(9) Uani . 1 O O32 .7232(2) .31610(9) .3762(3) .0372(8) Uani . 1 O O42 .5067(2) .25360(8) .3410(2) .0325(7) Uani . 1 O N1 .1936(3) .69150(10) .2670(3) .0300(10) Uani . 1 N C11 .1091(4) .64980(10) .2468(5) .0330(10) Uani . 1 C C21 .2039(4) .60890(10) .2545(5) .0380(10) Uani . 1 C C31 .1159(4) .56620(10) .2491(5) .0420(10) Uani . 1 C C41 .2055(4) .52380(10) .2531(5) .0430(10) Uani . 1 C C51 .1164(5) .4815(2) .2506(6) .052(2) Uani . 1 C C61 .2062(7) .4390(2) .2550(7) .068(2) Uani . 1 C N2 .7013(3) .69112(9) .2308(4) .0300(10) Uani . 1 N C12 .6139(4) .64980(10) .2494(5) .0330(10) Uani . 1 C C22 .7070(4) .60880(10) .2443(5) .0370(10) Uani . 1 C C32 .6168(4) .56610(10) .2501(5) .0420(10) Uani . 1 C C42 .7049(4) .52350(10) .2466(5) .0430(10) Uani . 1 C C52 .6152(5) .4812(2) .2495(6) .052(2) Uani . 1 C C62 .7047(6) .4389(2) .2480(7) .067(2) Uani . 1 C H1N1 .234(2) .6945(9) .377(2) .040(10) Uiso D 1 H H2N1 .133(3) .7145(8) .246(3) .08(2) Uiso D 1 H H3N1 .262(2) .6915(9) .185(3) .040(10) Uiso D 1 H H1C11 .043(2) .6500(10) .342(2) .050(10) Uiso D 1 H H2C11 .059(2) .6520(10) .136(2) .060(10) Uiso D 1 H H1C21 .266(2) .6100(10) .155(2) .050(10) Uiso D 1 H H2C21 .259(2) .6080(10) .362(2) .040(10) Uiso D 1 H H1C31 .055(2) .5640(10) .350(2) .050(10) Uiso D 1 H H2C31 .059(2) .5640(10) .142(2) .060(10) Uiso D 1 H H1C41 .267(2) .5240(10) .152(2) .060(10) Uiso D 1 H H2C41 .262(2) .5250(10) .361(2) .050(10) Uiso D 1 H H1C51 .058(3) .4800(10) .145(2) .08(2) Uiso D 1 H H2C51 .056(3) .4830(10) .352(2) .060(10) Uiso D 1 H H1C61 .137(4) .4160(10) .245(5) .12(2) Uiso D 1 H H2C61 .261(3) .4350(10) .362(3) .12(2) Uiso D 1 H H3C61 .269(3) .4380(10) .153(4) .08(2) Uiso D 1 H H1N2 .764(2) .6937(9) .318(2) .040(10) Uiso D 1 H H2N2 .638(3) .7138(8) .236(3) .070(10) Uiso D 1 H H3N2 .747(2) .6917(9) .126(2) .050(10) Uiso D 1 H H1C12 .562(2) .6530(10) .358(2) .040(10) Uiso D 1 H H2C12 .548(2) .6500(10) .151(2) .032(9) Uiso D 1 H H1C22 .756(2) .6100(10) .133(2) .050(10) Uiso D 1 H H2C22 .775(2) .6070(10) .340(2) .050(10) Uiso D 1 H H1C32 .559(2) .5680(10) .354(2) .050(10) Uiso D 1 H H2C32 .556(2) .5630(10) .148(2) .050(10) Uiso D 1 H H1C42 .757(2) .5260(10) .138(2) .060(10) Uiso D 1 H H2C42 .770(2) .5240(10) .347(2) .040(10) Uiso D 1 H H1C52 .554(2) .4830(10) .147(2) .060(10) Uiso D 1 H H2C52 .559(3) .4830(10) .354(2) .060(10) Uiso D 1 H H1C62 .768(3) .4390(10) .348(4) .13(3) Uiso D 1 H H2C62 .643(3) .4140(10) .257(4) .09(2) Uiso D 1 H H3C62 .758(3) .4360(10) .141(4) .10(2) Uiso D 1 H HO11 -.116(3) .3360(10) .282(5) .070(10) Uiso D 1 H HO41 .007(4) .2520(10) .059(2) .070(10) Uiso D 1 H HO12 .382(3) .335(2) .224(6) .11(2) Uiso D 1 H HO22 .613(4) .2626(6) .015(4) .050(10) Uiso D 1 H 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 As1 .0206(2) .0292(2) .0197(2) -.0019(2) .00020(10) .00350(10) O11 .0250(10) .038(2) .061(2) .0040(10) .0050(10) .0150(10) O21 .0480(10) .039(2) .0180(10) -.0060(10) -.0037(9) .0020(10) O31 .0220(10) .057(2) .0230(10) -.0100(10) .0018(9) .0000(10) O41 .0460(10) .043(2) .0210(10) -.0190(10) -.0010(10) -.0020(10) As2 .0204(2) .0304(2) .0201(2) -.0024(2) -.00260(10) -.00190(10) O12 .0230(10) .038(2) .061(2) .0050(10) -.0080(10) -.0100(10) O22 .058(2) .036(2) .0220(10) -.0090(10) .0060(10) -.0040(10) O32 .0200(10) .060(2) .0310(10) -.0090(10) -.0078(9) .0040(10) O42 .0440(10) .0340(10) .0200(10) -.0140(10) -.0045(9) .0014(9) N1 .030(2) .031(2) .0280(10) .0020(10) -.0010(10) .0000(10) C11 .031(2) .034(2) .032(2) .002(2) -.007(2) -.001(2) C21 .037(2) .033(2) .043(2) .004(2) -.004(2) -.005(2) C31 .039(2) .038(3) .048(2) -.002(2) -.002(2) .000(2) C41 .048(3) .035(3) .046(2) -.003(2) -.001(2) -.002(2) C51 .057(3) .042(3) .055(3) -.009(2) .000(2) -.002(2) C61 .104(4) .039(3) .062(3) -.004(3) -.001(3) -.001(2) N2 .031(2) .029(2) .0310(10) .0050(10) -.0010(10) .0000(10) C12 .028(2) .035(2) .035(2) .000(2) .000(2) .000(2) C22 .033(2) .038(3) .040(2) -.002(2) -.003(2) .002(2) C32 .037(2) .040(3) .049(2) -.004(2) -.002(2) -.002(2) C42 .051(3) .034(3) .043(2) -.006(2) .001(2) .002(2) C52 .060(3) .040(3) .055(3) -.011(2) -.003(3) .003(2) C62 .102(4) .036(3) .064(3) -.004(3) .005(3) .003(2) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As .05 2.006 International_Tables_vol_IV_T,able_2.2A_and_2.3.1 O .011 .006 International_Tables_vol_IV_Table_2.2A_and_2.3.1 N .004 .003 International_Tables_vol_IV_Table_2.2A_and_2.3.1 C .002 .002 International_Tables_vol_IV_Table_2.2A_and_2.3.1 H .000 .000 International_Tables_vol_IV_Table_2.2A_and_2.3.1 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 O11 As1 O21 111.00(10) no O11 As1 O31 106.50(10) no O11 As1 O41 107.50(10) no O21 As1 O31 117.30(10) no O21 As1 O41 104.20(10) no O31 As1 O41 110.20(10) no O12 As2 O22 106.30(10) no O12 As2 O32 107.40(10) no O12 As2 O42 111.30(10) no O22 As2 O32 111.40(10) no O22 As2 O42 106.80(10) no O32 As2 O42 113.40(10) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag As1 O11 . . 1.700(3) yes As1 O21 . . 1.653(2) yes As1 O31 . . 1.645(2) yes As1 O41 . . 1.703(2) yes As2 O12 . . 1.695(3) yes As2 O22 . . 1.706(2) yes As2 O32 . . 1.645(2) yes As2 O42 . . 1.658(2) yes N1 C11 . . 1.484(5) yes C11 C21 . . 1.510(5) no C21 C31 . . 1.518(6) no C31 C41 . . 1.519(6) no C41 C51 . . 1.514(6) no C51 C61 . . 1.522(7) no N2 C12 . . 1.488(5) yes C12 C22 . . 1.502(5) no C22 C32 . . 1.531(6) no C32 C42 . . 1.517(6) no C42 C52 . . 1.517(6) no C52 C62 . . 1.515(7) no O11 HO11 . . .83(3) no O41 HO41 . . .87(2) no O12 HO12 . . .83(3) no O22 HO22 . . .86(2) no N1 H1N1 . . .90(2) no N1 H2N1 . . .90(3) no N1 H3N1 . . .89(2) no C11 H1C11 . . .94(2) no C11 H2C11 . . .95(2) no C21 H1C21 . . .95(2) no C21 H2C21 . . .95(2) no C31 H1C31 . . .95(2) no C31 H2C31 . . .95(2) no C41 H1C41 . . .95(2) no C41 H2C41 . . .95(2) no C51 H1C51 . . .95(2) no C51 H2C51 . . .95(2) no C61 H1C61 . . .94(3) no C61 H2C61 . . .95(3) no C61 H3C61 . . .97(3) no N2 H1N2 . . .87(2) no N2 H2N2 . . .90(3) no N2 H3N2 . . .89(2) no C12 H1C12 . . .95(2) no C12 H2C12 . . .95(2) no C22 H1C22 . . .95(2) no C22 H2C22 . . .95(2) no C32 H1C32 . . .95(2) no C32 H2C32 . . .95(2) no C42 H1C42 . . .95(2) no C42 H2C42 . . .96(2) no C52 H1C52 . . .95(2) no C52 H2C52 . . .94(2) no C62 H1C62 . . .95(3) no C62 H2C62 . . .94(3) no C62 H3C62 . . .95(3) no O11 O32 . 1_455 2.588(3) no O21 O22 . 4_455 2.543(3) no O31 O12 . . 2.579(3) no O41 O42 . 4_454 2.504(3) no N1 O22 . 3_665 2.960(4) no N1 O32 . 3_666 2.771(3) no N1 O42 . 2_555 2.747(4) no N2 O21 . 3_666 2.841(3) no N2 O31 . 3_665 2.784(3) no N2 O41 . 2_555 2.814(4) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O11 HO11 O32 1_555 1_555 1_455 .83(3) 2.588(3) 174(4) no O41 HO41 O42 1_555 1_555 4_454 .87(2) 2.504(3) 178(4) no O12 HO12 O31 1_555 1_555 1_555 .83(3) 2.579(3) 176(4) no O22 HO22 O21 1_555 1_555 4_554 .86(2) 2.543(3) 175(3) no N1 H3N1 O22 1_555 1_555 3_665 .89(2) 2.960(4) 160(2) no N1 H1N1 O32 1_555 1_555 3_666 .90(2) 2.771(3) 160(2) no N1 H2N1 O42 1_555 1_555 2_555 .90(3) 2.747(4) 167(2) no N2 H1N2 O21 1_555 1_555 3_666 .87(2) 2.841(3) 170(2) no N2 H3N2 O31 1_555 1_555 3_665 .89(2) 2.785(3) 159(2) no N2 H2N2 O41 1_555 1_555 2_555 .90(3) 2.814(4) 161(2) no