#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012583.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012583 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o187 _journal_page_last o188 _publ_section_title ; Cyclohexylphosphonic acid ; _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _[local]_cod_cif_authors_sg_H-M 'P 21/m' loop_ _publ_author_name 'Merz, Klaus' 'Kn\"ufer, Annegret' _chemical_formula_moiety 'C6 H13 O3 P' _chemical_formula_sum 'C6 H13 O3 P' _chemical_formula_weight 164.13 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 6.8193(14) _cell_length_b 6.7291(13) _cell_length_c 9.0902(18) _cell_angle_alpha 90 _cell_angle_beta 104.72(3) _cell_angle_gamma 90 _cell_volume 403.43(14) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _exptl_crystal_density_diffrn 1.351 _diffrn_ambient_temperature 203(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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol P1 .67983(9) .7500 .49921(7) .0247(3) Uani d S 1 . . P C1 .7825(4) .7500 .3359(3) .0271(6) Uani d S 1 . . C H1 .9321 .7500 .3728 .033 Uiso calc SR 1 . . H O1 .4511(3) .7500 .45263(19) .0284(5) Uani d S 1 . . O O2 .7690(2) .5687(2) .60038(14) .0321(4) Uani d . 1 . . O C2 .7202(3) .5615(3) .2398(2) .0341(5) Uani d . 1 . . C H2 .7706 .4442 .3017 .041 Uiso calc R 1 . . H H3 .5720 .5531 .2076 .041 Uiso calc R 1 . . H C4 .7431(5) .7500 .0045(3) .0390(7) Uani d S 1 . . C H6 .8075 .7500 -.0803 .047 Uiso calc SR 1 . . H H7 .5958 .7500 -.0380 .047 Uiso calc SR 1 . . H C3 .8051(3) .5631(3) .0998(2) .0394(5) Uani d . 1 . . C H4 .9533 .5555 .1322 .047 Uiso calc R 1 . . H H5 .7557 .4459 .0374 .047 Uiso calc R 1 . . H H8 .700(4) .473(4) .584(3) .053(7) 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 P1 .0279(4) .0167(4) .0280(4) .000 .0042(3) .000 C1 .0294(13) .0203(13) .0311(13) .000 .0066(11) .000 O1 .0296(10) .0181(9) .0367(10) .000 .0071(7) .000 O2 .0341(8) .0226(8) .0359(7) -.0007(6) .0020(6) .0064(5) C2 .0465(12) .0195(10) .0365(10) .0003(8) .0108(8) -.0023(7) C4 .0449(17) .0408(17) .0321(14) .000 .0114(12) .000 C3 .0494(12) .0328(12) .0367(10) .0050(9) .0124(9) -.0065(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P1 O1 . 1.5089(18) yes P1 O2 4_575 1.5557(13) no P1 O2 . 1.5557(13) yes P1 C1 . 1.795(3) yes C1 C2 . 1.537(2) no C1 C2 4_575 1.537(2) no C1 H1 . .9900 no O2 H8 . .79(3) no C2 C3 . 1.526(3) no C2 H2 . .9800 no C2 H3 . .9800 no C4 C3 4_575 1.525(3) no C4 C3 . 1.525(3) no C4 H6 . .9800 no C4 H7 . .9800 no C3 H4 . .9800 no C3 H5 . .9800 no _cod_database_code 2012583