#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/20/2102098.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_2102098
loop_
_publ_author_name
'J.V. Pratap'
'R. Ravishankar'
M.Vijayan
_publ_section_title
;
 X-ray studies on crystalline complexes involving amino acids and
 peptides. XXXV. Invariance and variability in amino acid aggregation
 in the complexes of maleic acid with <small>L</small>-histidine and
 <small>L</small>-lysine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              690
_journal_page_last               696
_journal_paper_doi               10.1107/S0108768100002202
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C6 H15 N2 O2 +,C4 H3 O4 -'
_chemical_formula_sum            'C10 H18 N2 O6'
_chemical_formula_weight         262
_chemical_name_common            'L-lysine complexed with maleic acid'
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 115.887(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.854(4)
_cell_length_b                   7.136(2)
_cell_length_c                   9.73880(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      0
_cell_volume                     616.1(3)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        CAD4
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'MS-WORD Ver 6.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       ω--2/q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .0573
_diffrn_reflns_av_sigmaI/netI    .0615
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1759
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.29
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .117
_exptl_absorpt_correction_T_max  .988
_exptl_absorpt_correction_T_min  .965
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .10
_refine_diff_density_max         .343
_refine_diff_density_min         -.314
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_coef       .012(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          .1163
_refine_ls_R_factor_obs          .0573
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0823P)²+0.3879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1689
_refine_ls_wR_factor_obs         .1351
_reflns_number_observed          1097
_reflns_number_total             1598
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha0195.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0823P)^2^+0.3879P] 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^)+( 0.0823P)^2^+0.3879P] 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_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2102098
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
N1 .024(2) .042(2) .032(2) -.004(2) .015(2) -.003(2)
O2 .027(2) .042(2) .056(2) -.005(2) .019(2) -.005(2)
O1 .036(2) .032(2) .050(2) .010(2) .023(2) .003(2)
C1 .021(2) .028(3) .030(2) .002(2) .015(2) .006(2)
C2 .021(2) .022(2) .029(2) -.001(2) .012(2) .001(2)
C3 .023(2) .032(3) .032(2) .002(2) .015(2) .002(2)
C4 .024(2) .035(3) .033(2) .002(2) .017(2) .003(2)
C5 .026(2) .029(3) .037(2) .002(2) .020(2) .002(2)
C6 .027(2) .064(4) .033(2) .005(3) .019(2) .003(3)
N7 .025(2) .032(2) .039(2) .001(2) .020(2) .000(2)
O12 .035(2) .059(3) .034(2) -.014(2) .017(2) -.013(2)
O11 .037(2) .052(2) .051(2) -.004(2) .029(2) -.003(2)
C13 .032(2) .024(2) .035(2) .000(2) .018(2) .001(2)
C14 .032(3) .039(3) .031(2) .001(2) .015(2) -.009(2)
C15 .035(3) .029(3) .032(2) -.003(2) .014(2) -.004(2)
C16 .028(2) .048(4) .035(3) -.001(2) .015(2) .007(2)
O18 .029(2) .072(3) .053(2) -.003(2) .021(2) .001(2)
O17 .034(2) .070(3) .032(2) -.006(2) .0181(15) -.010(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
N1 .4769(4) .6481(8) .6095(4) .0317(9) Uani d . 1 N
H1N1 .5082(4) .6760(8) .5389(4) .048 Uiso calc R 1 H
H2N1 .3781(4) .6690(8) .5723(4) .048 Uiso calc R 1 H
H3N1 .4958(4) .5280(8) .6354(4) .048 Uiso calc R 1 H
O2 .8134(4) .8491(6) .8937(5) .0416(10) Uani d . 1 O
O1 .7635(4) .5686(5) .7829(4) .0378(9) Uani d . 1 O
C1 .7268(5) .7245(7) .8118(5) .0255(10) Uani d . 1 C
C2 .5583(5) .7681(7) .7471(5) .0235(9) Uani d . 1 C
H1C2 .5404(5) .9007(7) .7189(5) .035 Uiso calc R 1 H
C3 .5067(5) .7232(8) .8699(5) .0278(11) Uani d . 1 C
H1C3 .5768(5) .7805(8) .9648(5) .042 Uiso calc R 1 H
H2C3 .5121(5) .5886(8) .8856(5) .042 Uiso calc R 1 H
C4 .3476(5) .7882(8) .8356(5) .0292(12) Uani d . 1 C
H1C4 .3423(5) .9238(8) .8274(5) .044 Uiso calc R 1 H
H2C4 .2764(5) .7363(8) .7387(5) .044 Uiso calc R 1 H
C5 .3054(5) .7259(8) .9607(5) .0284(10) Uani d . 1 C
H1C5 .3165(5) .5910(8) .9723(5) .043 Uiso calc R 1 H
H2C5 .3743(5) .7827(8) 1.0564(5) .043 Uiso calc R 1 H
C6 .1456(5) .7790(10) .9276(6) .0390(15) Uani d . 1 C
H1C6 .1311(5) .9119(10) .9048(6) .059 Uiso calc R 1 H
H2C6 .0759(5) .7110(10) .8384(6) .059 Uiso calc R 1 H
N7 .1119(4) .7364(7) 1.0587(4) .0298(9) Uani d . 1 N
H1N7 .0172(4) .7692(7) 1.0357(4) .045 Uiso calc R 1 H
H2N7 .1746(4) .8003(7) 1.1403(4) .045 Uiso calc R 1 H
H3N7 .1235(4) .6142(7) 1.0787(4) .045 Uiso calc R 1 H
O12 .2976(4) .3213(6) .7425(4) .0417(10) Uani d D 1 O
O11 .4121(4) .2541(7) .5990(4) .0431(10) Uani d . 1 O
C13 .2992(5) .2478(8) .6247(5) .0290(10) Uani d . 1 C
C14 .1628(5) .1499(9) .5124(5) .0332(11) Uani d . 1 C
HC14 .1728(5) .0983(9) .4296(5) .050 Uiso calc R 1 H
C15 .0280(6) .1241(8) .5115(6) .0324(11) Uani d . 1 C
HC15 -.0406(6) .0570(8) .4282(6) .049 Uiso calc R 1 H
C16 -.0305(5) .1857(8) .6227(6) .0366(14) Uani d . 1 C
O18 -.1642(4) .1561(8) .5894(5) .0502(11) Uani d . 1 O
O17 .0588(4) .2590(7) .7501(4) .0441(10) Uani d D 1 O
HO17 .187(3) .278(11) .764(6) .066 Uiso d D 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 O2 126.7(4)
O1 C1 C2 117.4(4)
O2 C1 C2 115.8(4)
N1 C2 C3 110.6(4)
N1 C2 C1 108.3(4)
C3 C2 C1 108.0(4)
C2 C3 C4 115.3(4)
C5 C4 C3 110.5(4)
C6 C5 C4 112.4(4)
N7 C6 C5 111.6(4)
O11 C13 O12 122.2(5)
O11 C13 C14 118.0(4)
O12 C13 C14 119.7(4)
C15 C14 C13 130.3(4)
C14 C15 C16 130.5(5)
O18 C16 O17 122.1(5)
O18 C16 C15 117.7(5)
O17 C16 C15 120.2(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.494(6)
O2 C1 1.249(6)
O1 C1 1.239(6)
C1 C2 1.529(6)
C2 C3 1.524(6)
C3 C4 1.526(6)
C4 C5 1.516(6)
C5 C6 1.511(6)
C6 N7 1.485(5)
O12 C13 1.268(6)
O11 C13 1.244(5)
C13 C14 1.485(7)
C14 C15 1.337(7)
C15 C16 1.498(7)
C16 O18 1.230(6)
C16 O17 1.278(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654470
