#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/62/2006230.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_2006230
loop_
_publ_author_name
'Bogdan Prelesnik'
'Katarina Andjelković'
'Zorica Marković'
'Tibor Sabo'
'Srećko Trifunović'
_publ_section_title
;
 Potassium 3-Dithiocarboxy-3-aza-5-aminopentanoate Dihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              719
_journal_page_last               720
_journal_paper_doi               10.1107/S0108270197001650
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'K + , C5 H9 N2 O2 S2 - , 2H2 O'
_chemical_formula_sum            'C5 H13 K N2 O4 S2'
_chemical_formula_weight         268.39
_chemical_name_systematic
;
 Potassium 3-Dithiocarboxy-3-Aza-5-Amino Pentanoate Dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           manually
_cell_angle_alpha                90.00
_cell_angle_beta                 111.660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8156(12)
_cell_length_b                   6.947(2)
_cell_length_c                   12.4225(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.96
_cell_measurement_theta_min      9.76
_cell_volume                     1108.1(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEX (McArdle, 1994)'
_computing_publication_material  SDP
_computing_structure_refinement  SDP
_computing_structure_solution    SDP
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2729
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      1.606
_exptl_crystal_density_method    'flotation in a CHBr~3~/m-C~4~H~10~ mixture'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.390
_refine_ls_extinction_coef       '1.32(2) \\times 10^-6^'
_refine_ls_extinction_method     'SDP (Frenz, 1982)'
_refine_ls_goodness_of_fit_obs   0.957
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      0.957
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          2031
_reflns_number_total             2493
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ka1221.cif
_cod_data_source_block           zora
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1108.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'
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
K .0484(3) .0370(4) .0587(4) .0013(4) .0132(3) .0044(3)
S1 .0444(3) .0380(4) .0451(3) .0030(3) .0277(2) -.0048(3)
S2 .0393(3) .0368(4) .0371(3) -.0082(3) .0232(2) -.0029(3)
O1 .0299(8) .0530(10) .0249(8) .0031(9) .0080(7) .0004(9)
Ow1 .0430(10) .068(2) .0480(10) -.0050(10) .0122(9) -.0010(10)
O2 .0325(8) .0490(10) .0343(8) -.0057(9) .0186(6) .0029(9)
Ow2 .0370(10) .074(2) .107(2) -.042(2) .0040(10) .0090(10)
N1 .0247(8) .0320(10) .0207(8) -.0024(9) .0100(6) -.0018(9)
N2 .0390(10) .0320(10) .0320(10) .0040(10) .0147(8) -.0020(10)
C1 .0230(10) .0360(10) .0210(10) .0020(10) .0075(8) .0020(10)
C2 .0280(10) .0350(10) .0290(10) -.0030(10) .0122(8) -.0060(10)
C3 .0350(10) .038(2) .0290(10) .0000(10) .0169(8) -.0060(10)
C4 .0290(10) .0380(10) .0200(10) -.0040(10) .0103(8) .0010(10)
C5 .0290(10) .0270(10) .0290(10) .0000(10) .0134(8) -.0020(10)
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
K .98551(6) .08050(10) .80406(7) .0499(3) Uani d . 1 . K
S1 .26832(6) .12180(10) .19533(6) .03930(10) Uani d . 1 . S
S2 .40518(5) .16730(10) .05955(6) .03510(10) Uani d . 1 . S
O1 .15120(10) .5686(3) .0930(2) .0366(5) Uani d . 1 . O
Ow1 .8577(2) .6493(4) .1190(2) .0542(8) Uani d . 1 . O
O2 .15450(10) .6202(3) .2710(2) .0367(5) Uani d . 1 . O
Ow2 -.0056(2) .7407(5) .4236(3) .0790(10) Uani d . 1 . O
N1 .3582(2) .4507(3) .1745(2) .0252(5) Uani d . 1 . N
N2 .2781(2) .7684(4) -.0015(2) .0338(6) Uani d . 1 . N
C1 .3450(2) .2625(4) .1454(2) .0266(6) Uani d . 1 . C
C2 .4238(2) .5770(4) .1339(2) .0300(6) Uani d . 1 . C
C3 .3695(2) .6477(5) .0101(2) .0327(8) Uani d . 1 . C
C4 .3134(2) .5342(4) .2534(2) .0286(6) Uani d . 1 . C
C5 .1975(2) .5754(4) .2011(2) .0274(6) Uani d . 1 . C
H21 .484 .507 .139 . . . . 1 . H
H22 .443 .686 .183 . . . . 1 . H
H31 .417 .720 -.012 . . . . 1 . H
H32 .347 .539 -.039 . . . . 1 . H
H41 .348 .652 .282 . . . . 1 . H
H42 .326 .447 .316 . . . . 1 . H
HN21 .283 .905 -.005 . . . . 1 . H
HN22 .215 .711 -.005 . . . . 1 . H
HW11 .805(3) .695(6) .124(3) . . . . 1 . H
HW12 .840(3) .644(8) .070(4) . . . . 1 . H
HW21 -.071(3) .767(7) .413(3) . . . . 1 . H
HW22 .044(3) .800(7) .489(4) . . . . 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 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'
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 '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
C1 N1 C2 121.5(2) yes
C1 N1 C4 121.1(2) yes
C2 N1 C4 117.3(2) yes
S1 C1 S2 120.9(2) yes
N1 C4 C5 115.5(2) yes
S1 C1 N1 119.6(2) yes
S2 C1 N1 119.6(2) yes
N1 C2 C3 113.6(2) yes
N2 C3 C2 111.5(2) yes
O1 C5 O2 124.2(2) yes
O1 C5 C4 119.4(3) yes
O2 C5 C4 116.4(3) yes
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
S1 C1 . 1.717(3) yes
S2 C1 . 1.708(3) yes
O1 C5 . 1.257(3) yes
C2 C3 . 1.523(4) yes
O2 C5 . 1.259(4) yes
N1 C1 . 1.351(4) yes
N1 C2 . 1.477(4) yes
C4 C5 . 1.516(3) yes
N1 C4 . 1.459(4) yes
N2 C3 . 1.478(4) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
OW1 HW12 O1 3_665 0.5670(10) 2.5480(10) 3.0010(10) 139.30(10) no
OW2 HW21 O1 4_566 0.8760(10) 2.3600(10) 2.989(5) 129.0(3) no
OW2 HW22 O1 2_565 0.941(3) 1.8090(10) 2.738(3) 168.4(2) no
N2 HN22 O1 . 0.9440(10) 2.0080(10) 2.8130(10) 142.00(10) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652170
