#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002906.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_2002906
_journal_name_full               'Acta Crystallographica B'
_journal_volume                  55
_journal_year     1999
_journal_page_first   221
_journal_page_last     225
_publ_section_title
;
Interaction of lysine with iodic acid
;
_journal_coeditor_code  AN0540
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'A. M. Petrosyan'
  'R. P. Sukiasyan'
  'S. S. Terzyan'
  'V. M. Burbelo'
_chemical_name_common     'Lys.3HIO3'
_chemical_formula_moiety     'C6 H16 N2 O2 2+,H I2 O6 -,I O3-'
_chemical_formula_sum     'C6 H17 I3 N2 O11'
_chemical_formula_structural     'H3N(CH2)4CH(NH3)COOH.2IO3.HIO3'
_chemical_formula_analytical     ?
_chemical_formula_weight     673.92
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     8.360(2)
_cell_length_b     6.3300(10)
_cell_length_c     14.750(3)
_cell_angle_alpha     90.00
_cell_angle_beta     92.86(3)
_cell_angle_gamma     90.00
_cell_volume     779.6(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     24
_cell_measurement_theta_min     14
_cell_measurement_theta_max     16
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.6
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     2.87
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     628
_exptl_absorpt_coefficient_mu     6.072
_exptl_absorpt_correction_type     'empirical via \y scans'
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Enraf-Nonius CAD4'
_diffrn_measurement_method     '\w--2\q'
_diffrn_reflns_number     2601
_diffrn_reflns_av_R_equivalents     0.1171
_diffrn_reflns_av_sigmaI/netI     0.0176
_diffrn_reflns_theta_min     2.44
_diffrn_reflns_theta_max     29.98
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     3600
_diffrn_standards_decay_%     10
_reflns_number_total     2452
_reflns_number_observed     2443
_reflns_observed_criterion     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0339
_refine_ls_R_factor_obs     0.0338
_refine_ls_wR_factor_all     0.0921
_refine_ls_wR_factor_obs     0.0918
_refine_ls_goodness_of_fit_all     1.071
_refine_ls_goodness_of_fit_obs     1.071
_refine_ls_restrained_S_all     1.071
_refine_ls_restrained_S_obs     1.071
_refine_ls_number_reflns     2452
_refine_ls_number_parameters     200
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+1.2606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/esd_max     0.210
_refine_ls_shift/esd_mean     0.032
_refine_diff_density_max     3.061
_refine_diff_density_min     -1.963
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.0100(10)
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack     0.02(5)
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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
    _atom_site_label
    _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_occupancy
    _atom_site_disorder_group
    _atom_site_type_symbol
    I1 0.72398(4) 0.38284(7) 0.87423(3) 0.01554(13) Uani d . 1 . I
    O11 0.6527(8) 0.1946(11) 0.7880(4) 0.0259(12) Uani d . 1 . O
    O12 0.6660(8) 0.6270(11) 0.8169(4) 0.0262(12) Uani d . 1 . O
    O13 0.9336(5) 0.3776(14) 0.8507(4) 0.0279(13) Uani d . 1 . O
    I2 0.22512(4) 0.35791(7) 0.93412(3) 0.01528(13) Uani d . 1 . I
    O21 0.1524(7) 0.1153(11) 0.9821(5) 0.0277(12) Uani d . 1 . O
    O22 0.1510(7) 0.5336(13) 1.0289(4) 0.0272(14) Uani d . 1 . O
    H22A 0.0547(7) 0.5546(13) 1.0204(4) 0.041 Uiso calc R 1 . H
    O23 0.4277(6) 0.3537(11) 0.9774(4) 0.0238(11) Uani d . 1 . O
    I3 0.43204(5) -0.08631(7) 0.81957(2) 0.01402(13) Uani d . 1 . I
    O31 0.2990(7) 0.1453(10) 0.8057(4) 0.0230(11) Uani d . 1 . O
    O32 0.4450(7) -0.1352(12) 0.7001(3) 0.0224(11) Uani d . 1 . O
    O33 0.2810(7) -0.2824(10) 0.8399(4) 0.0248(12) Uani d . 1 . O
    O1 0.5864(7) 0.4468(14) 0.5196(4) 0.032(2) Uani d . 1 . O
    O2 0.3679(7) 0.4472(15) 0.4265(4) 0.033(2) Uani d . 1 . O
    H2B 0.4316(7) 0.4177(15) 0.3852(4) 0.080 Uiso d R 1 . H
    C1 0.4459(9) 0.4389(14) 0.5065(4) 0.0206(13) Uani d . 1 . C
    C2 0.3304(8) 0.4029(15) 0.5828(4) 0.0212(13) Uani d . 1 . C
    H2A 0.2865(8) 0.2632(15) 0.5770(4) 0.080 Uiso d R 1 . H
    C3 0.1906(9) 0.5578(15) 0.5788(5) 0.0225(14) Uani d . 1 . C
    H3A 0.1388(9) 0.5574(15) 0.5192(5) 0.080 Uiso d R 1 . H
    H3B 0.2342(9) 0.6963(15) 0.5896(5) 0.080 Uiso d R 1 . H
    C4 0.0650(10) 0.5108(17) 0.6487(6) 0.028(2) Uani d . 1 . C
    H4A 0.0245(10) 0.3701(17) 0.6398(6) 0.080 Uiso d R 1 . H
    H4B 0.1153(10) 0.5182(17) 0.7086(6) 0.080 Uiso d R 1 . H
    C5 -0.0709(10) 0.6730(17) 0.6432(6) 0.030(2) Uani d . 1 . C
    H5A -0.1017(10) 0.6940(17) 0.5803(6) 0.080 Uiso d R 1 . H
    H5B -0.1608(10) 0.6127(17) 0.6719(6) 0.080 Uiso d R 1 . H
    C6 -0.0343(9) 0.8843(19) 0.6861(5) 0.029(2) Uani d . 1 . C
    H6A 0.0694(9) 0.9299(19) 0.6688(5) 0.080 Uiso d R 1 . H
    H6B -0.1116(9) 0.9867(19) 0.6641(5) 0.080 Uiso d R 1 . H
    N7 -0.0361(8) 0.8759(15) 0.7870(4) 0.0260(14) Uani d . 1 . N
    H7A -0.0149(8) 1.0036(15) 0.8098(4) 0.039 Uiso calc R 1 . H
    H7B 0.0379(8) 0.7849(15) 0.8082(4) 0.039 Uiso calc R 1 . H
    H7C -0.1322(8) 0.8340(15) 0.8032(4) 0.039 Uiso calc R 1 . H
    N8 0.4238(8) 0.4192(13) 0.6700(4) 0.0222(12) Uani d . 1 . N
    H8A 0.5048(8) 0.3280(13) 0.6706(4) 0.033 Uiso calc R 1 . H
    H8B 0.3610(8) 0.3897(13) 0.7153(4) 0.033 Uiso calc R 1 . H
    H8C 0.4619(8) 0.5499(13) 0.6767(4) 0.033 Uiso calc R 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
    I1 0.0147(2) 0.0116(2) 0.0204(2) 0.00019(14) 0.00143(12) 0.0000(2)
    O11 0.031(3) 0.022(3) 0.024(3) -0.006(2) 0.000(2) -0.004(2)
    O12 0.030(3) 0.019(3) 0.030(3) 0.005(2) 0.004(2) 0.007(2)
    O13 0.015(2) 0.043(4) 0.026(2) -0.003(3) 0.005(2) 0.005(3)
    I2 0.0142(2) 0.0118(2) 0.0201(2) -0.00007(14) 0.00309(13) 0.00182(15)
    O21 0.026(3) 0.020(3) 0.037(3) -0.005(2) 0.003(2) 0.011(3)
    O22 0.026(3) 0.032(4) 0.024(3) 0.003(2) 0.005(2) -0.013(2)
    O23 0.016(2) 0.022(3) 0.034(3) 0.000(2) 0.002(2) 0.005(3)
    I3 0.0192(2) 0.0082(2) 0.0149(2) -0.00035(14) 0.00294(12) -0.00005(14)
    O31 0.026(3) 0.018(3) 0.025(3) 0.007(2) 0.006(2) 0.001(2)
    O32 0.035(3) 0.018(3) 0.014(2) -0.006(2) 0.005(2) -0.002(2)
    O33 0.025(3) 0.012(3) 0.039(3) -0.006(2) 0.007(2) 0.007(2)
    O1 0.027(3) 0.043(4) 0.027(3) -0.004(3) 0.007(2) 0.003(3)
    O2 0.033(3) 0.049(5) 0.019(2) 0.006(3) 0.004(2) -0.001(3)
    C1 0.029(3) 0.017(3) 0.016(3) 0.002(3) 0.004(2) -0.001(3)
    C2 0.023(3) 0.020(4) 0.021(3) -0.001(3) 0.005(2) -0.005(3)
    C3 0.026(3) 0.021(4) 0.021(3) 0.001(3) 0.008(2) 0.002(3)
    C4 0.026(3) 0.025(4) 0.035(4) 0.006(3) 0.008(3) 0.003(4)
    C5 0.022(3) 0.031(5) 0.038(4) 0.000(3) 0.005(3) -0.007(4)
    C6 0.028(3) 0.033(5) 0.028(3) 0.005(4) 0.005(2) 0.004(4)
    N7 0.029(3) 0.025(4) 0.025(3) 0.001(3) 0.003(2) -0.006(3)
    N8 0.025(3) 0.018(3) 0.023(3) 0.003(3) 0.004(2) 0.002(3)
_cod_database_code 2002906