#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002906.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_2002906
loop_
_publ_author_name
'Petrosyan, A. M.'
'Sukiasyan, R. P.'
'Terzyan, S. S.'
'Burbelo, V. M.'
_publ_section_title
;
 Interaction of lysine with iodic acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               225
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H16 N2 O2 2+,H I2 O6 -,I O3-'
_chemical_formula_structural     H3N(CH2)4CH(NH3)COOH.2IO3.HIO3
_chemical_formula_sum            'C6 H17 I3 N2 O11'
_chemical_formula_weight         673.92
_chemical_name_common            Lys.3HIO3
_chemical_name_systematic        ' \a,\e--diaminocapronic acid.3HIO~3~'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.360(2)
_cell_length_b                   6.3300(10)
_cell_length_c                   14.750(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     779.6(3)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        CAD4
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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     .71073
_diffrn_reflns_av_R_equivalents  .1171
_diffrn_reflns_av_sigmaI/netI    .0176
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2601
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.072
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.87
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         3.061
_refine_diff_density_min         -1.963
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .02(5)
_refine_ls_extinction_coef       .0100(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          .0339
_refine_ls_R_factor_obs          .0338
_refine_ls_shift/esd_max         .210
_refine_ls_shift/esd_mean        .032
_refine_ls_structure_factor_coef Fsqd
_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_wR_factor_all         .0921
_refine_ls_wR_factor_obs         .0918
_reflns_number_observed          2443
_reflns_number_total             2452
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    an0540.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               2002906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 .0147(2) .0116(2) .0204(2) .00019(14) .00143(12) .0000(2)
O11 .031(3) .022(3) .024(3) -.006(2) .000(2) -.004(2)
O12 .030(3) .019(3) .030(3) .005(2) .004(2) .007(2)
O13 .015(2) .043(4) .026(2) -.003(3) .005(2) .005(3)
I2 .0142(2) .0118(2) .0201(2) -.00007(14) .00309(13) .00182(15)
O21 .026(3) .020(3) .037(3) -.005(2) .003(2) .011(3)
O22 .026(3) .032(4) .024(3) .003(2) .005(2) -.013(2)
O23 .016(2) .022(3) .034(3) .000(2) .002(2) .005(3)
I3 .0192(2) .0082(2) .0149(2) -.00035(14) .00294(12) -.00005(14)
O31 .026(3) .018(3) .025(3) .007(2) .006(2) .001(2)
O32 .035(3) .018(3) .014(2) -.006(2) .005(2) -.002(2)
O33 .025(3) .012(3) .039(3) -.006(2) .007(2) .007(2)
O1 .027(3) .043(4) .027(3) -.004(3) .007(2) .003(3)
O2 .033(3) .049(5) .019(2) .006(3) .004(2) -.001(3)
C1 .029(3) .017(3) .016(3) .002(3) .004(2) -.001(3)
C2 .023(3) .020(4) .021(3) -.001(3) .005(2) -.005(3)
C3 .026(3) .021(4) .021(3) .001(3) .008(2) .002(3)
C4 .026(3) .025(4) .035(4) .006(3) .008(3) .003(4)
C5 .022(3) .031(5) .038(4) .000(3) .005(3) -.007(4)
C6 .028(3) .033(5) .028(3) .005(4) .005(2) .004(4)
N7 .029(3) .025(4) .025(3) .001(3) .003(2) -.006(3)
N8 .025(3) .018(3) .023(3) .003(3) .004(2) .002(3)
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_type_symbol
I1 .72398(4) .38284(7) .87423(3) .01554(13) Uani d . 1 I
O11 .6527(8) .1946(11) .7880(4) .0259(12) Uani d . 1 O
O12 .6660(8) .6270(11) .8169(4) .0262(12) Uani d . 1 O
O13 .9336(5) .3776(14) .8507(4) .0279(13) Uani d . 1 O
I2 .22512(4) .35791(7) .93412(3) .01528(13) Uani d . 1 I
O21 .1524(7) .1153(11) .9821(5) .0277(12) Uani d . 1 O
O22 .1510(7) .5336(13) 1.0289(4) .0272(14) Uani d . 1 O
H22A .0547(7) .5546(13) 1.0204(4) .041 Uiso calc R 1 H
O23 .4277(6) .3537(11) .9774(4) .0238(11) Uani d . 1 O
I3 .43204(5) -.08631(7) .81957(2) .01402(13) Uani d . 1 I
O31 .2990(7) .1453(10) .8057(4) .0230(11) Uani d . 1 O
O32 .4450(7) -.1352(12) .7001(3) .0224(11) Uani d . 1 O
O33 .2810(7) -.2824(10) .8399(4) .0248(12) Uani d . 1 O
O1 .5864(7) .4468(14) .5196(4) .032(2) Uani d . 1 O
O2 .3679(7) .4472(15) .4265(4) .033(2) Uani d . 1 O
H2B .4316(7) .4177(15) .3852(4) .080 Uiso d R 1 H
C1 .4459(9) .4389(14) .5065(4) .0206(13) Uani d . 1 C
C2 .3304(8) .4029(15) .5828(4) .0212(13) Uani d . 1 C
H2A .2865(8) .2632(15) .5770(4) .080 Uiso d R 1 H
C3 .1906(9) .5578(15) .5788(5) .0225(14) Uani d . 1 C
H3A .1388(9) .5574(15) .5192(5) .080 Uiso d R 1 H
H3B .2342(9) .6963(15) .5896(5) .080 Uiso d R 1 H
C4 .0650(10) .5108(17) .6487(6) .028(2) Uani d . 1 C
H4A .0245(10) .3701(17) .6398(6) .080 Uiso d R 1 H
H4B .1153(10) .5182(17) .7086(6) .080 Uiso d R 1 H
C5 -.0709(10) .6730(17) .6432(6) .030(2) Uani d . 1 C
H5A -.1017(10) .6940(17) .5803(6) .080 Uiso d R 1 H
H5B -.1608(10) .6127(17) .6719(6) .080 Uiso d R 1 H
C6 -.0343(9) .8843(19) .6861(5) .029(2) Uani d . 1 C
H6A .0694(9) .9299(19) .6688(5) .080 Uiso d R 1 H
H6B -.1116(9) .9867(19) .6641(5) .080 Uiso d R 1 H
N7 -.0361(8) .8759(15) .7870(4) .0260(14) Uani d . 1 N
H7A -.0149(8) 1.0036(15) .8098(4) .039 Uiso calc R 1 H
H7B .0379(8) .7849(15) .8082(4) .039 Uiso calc R 1 H
H7C -.1322(8) .8340(15) .8032(4) .039 Uiso calc R 1 H
N8 .4238(8) .4192(13) .6700(4) .0222(12) Uani d . 1 N
H8A .5048(8) .3280(13) .6706(4) .033 Uiso calc R 1 H
H8B .3610(8) .3897(13) .7153(4) .033 Uiso calc R 1 H
H8C .4619(8) .5499(13) .6767(4) .033 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -.4742 1.8119 '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
O12 I1 O11 99.3(3) y
O13 I1 O11 98.1(3) y
O13 I1 O12 99.5(3) y
O23 I2 O31 89.8(2) ?
O21 I2 O31 86.5(3) ?
O22 I2 O31 175.0(2) ?
O32 I3 O33 97.0(3) y
O32 I3 O31 95.4(3) y
O33 I3 O31 98.1(3) y
I3 O31 I2 121.9(3) ?
N8 C2 C3 111.2(6) y
N8 C2 C1 107.7(6) y
C3 C2 C1 112.6(7) y
N7 C6 C5 112.1(9) y
O23 I2 O21 100.3(3) y
O23 I2 O22 94.8(3) y
O21 I2 O22 94.6(4) y
O1 C1 O2 126.0(7) y
O1 C1 C2 122.8(7) y
O2 C1 C2 111.1(6) y
C4 C3 C2 113.4(7) y
C5 C4 C3 111.4(8) y
C6 C5 C4 116.0(7) y
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
I1 O11 . 1.821(6) yes
I1 O12 . 1.816(7) yes
I1 O13 . 1.804(5) yes
I2 O21 . 1.809(7) yes
I2 O22 . 1.914(6) yes
I2 O23 . 1.780(5) yes
I3 O31 . 1.845(6) yes
I3 O32 . 1.798(5) yes
I3 O33 . 1.806(6) yes
O1 C1 . 1.182(9) yes
C2 C1 . 1.537(10) yes
C2 N8 . 1.474(9) yes
C5 C4 . 1.531(13) yes
N7 C6 . 1.491(10) yes
I1 O21 2_657 2.740(7) yes
I1 O22 2_647 2.805(7) yes
I1 O23 . 2.977(5) yes
I2 O13 1_455 2.677(5) yes
I2 O31 . 2.429(6) yes
I2 O33 1_565 2.720(6) yes
I3 O11 . 2.620(7) yes
I3 O12 1_545 2.670(7) yes
I3 O23 2_647 3.184(6) yes
C1 O2 . 1.320(9) yes
C2 C3 . 1.524(11) yes
C3 C4 . 1.538(11) yes
C5 C6 . 1.50(2) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O22 O21 2.586(8) 2_557 yes
N8 O11 2.895(10) . yes
N8 O31 2.883(9) . yes
N8 O32 2.859(11) 1_565 yes
O2 O32 2.549(8) 2_656 yes
N7 O33 2.903(10) 1_565 yes
N7 O12 2.998(10) 1_455 yes