#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011895.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_2011895
loop_
_publ_author_name
'Matković-Čalogović, Dubravka'
'Popović, Zora'
'Pavlović, Gordana'
'Soldin, Željka'
'Giester, Gerald'
_publ_section_title
;
 Diiodo(3,4,5,6-tetrahydropyrimidinium-2-thiolato-S)mercury(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              409
_journal_page_last               411
_journal_paper_doi               10.1107/S0108270101001822
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Hg(C4 H8 N2 S)I2 ]'
_chemical_formula_moiety         'C4 H8 Hg I2 N2 S'
_chemical_formula_sum            'C4 H8 Hg I2 N2 S'
_chemical_formula_weight         570.57
_chemical_name_systematic
;
 diiodo-3,4,5,6-tetrahydropyrimidinium-2-thiolato mercury(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.826(2)
_cell_length_b                   7.3920(10)
_cell_length_c                   11.447(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1085.3(3)
_computing_molecular_graphics    'PLATON98 (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω
_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  .062
_diffrn_reflns_av_sigmaI/netI    .0277
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10676
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    20.007
_exptl_absorpt_correction_T_max  .135
_exptl_absorpt_correction_T_min  .059
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   '(XEMP; Sheldrick, 1988)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .663
_refine_diff_density_min         -.836
_refine_ls_extinction_coef       .00466(19)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          .0293
_refine_ls_R_factor_gt           .0247
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0169P)²+1.6028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0565
_reflns_number_gt                1286
_reflns_number_total             1428
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1502.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_original_cell_volume        1085.3(4)
_cod_database_code               2011895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Hg .09785(2) .2235(4) .06137(3) .0556(5) Uani d P .50 . . Hg
I1 .13565(4) .2500 .29164(4) .04968(15) Uani d S 1 . . I
I2 -.09545(3) .2500 -.03145(4) .04647(14) Uani d S 1 . . I
S .25088(12) .2500 -.06643(14) .0439(3) Uani d S 1 . . S
C1 .1848(4) .2500 -.1991(5) .0348(11) Uani d S 1 . . C
N .1606(3) .0979(5) -.2489(3) .0542(10) Uani d . 1 . . N
H .1769 -.0010 -.2137 .065 Uiso calc R 1 . . H
C2 .1068(4) .0850(9) -.3627(5) .0671(15) Uani d . 1 . . C
H2A .0634 -.0223 -.3649 .080 Uiso calc R 1 . . H
H2B .1575 .0769 -.4254 .080 Uiso calc R 1 . . H
C3 .0415(5) .2500 -.3776(6) .070(2) Uani d S 1 . . C
H3A .0102 .2500 -.4547 .084 Uiso calc SR 1 . . H
H3B -.0142 .2500 -.3202 .084 Uiso calc SR 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
Hg .04130(18) .0915(15) .03403(17) -.0034(3) -.00217(10) -.0013(2)
I1 .0572(3) .0607(3) .0311(2) .000 .00020(17) .000
I2 .0346(2) .0473(2) .0575(3) .000 -.00502(16) .000
S .0327(7) .0602(9) .0387(7) .000 -.0036(6) .000
C1 .028(2) .039(3) .037(3) .000 .006(2) .000
N .073(3) .0420(19) .048(2) -.0043(19) -.011(2) -.0030(17)
C2 .075(4) .077(4) .049(3) -.026(3) -.006(3) -.011(3)
C3 .033(3) .140(8) .036(3) .000 .000(3) .000
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'
I I -.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Hg Hg S 7_565 . 85.43(6) ?
Hg Hg I1 7_565 . 85.82(6) ?
S Hg I1 . . 115.74(4) yes
Hg Hg I2 7_565 . 85.85(6) ?
S Hg I2 . . 119.53(4) yes
I1 Hg I2 . . 123.06(2) yes
Hg I1 Hg . 7_565 8.35(11) ?
Hg I2 Hg . 7_565 8.30(11) ?
C1 S Hg . 7_565 97.50(18) ?
C1 S Hg . . 97.5(2) yes
Hg S Hg 7_565 . 9.14(12) ?
N C1 N . 7_565 120.1(6) yes
N C1 S . . 120.0(3) yes
N C1 S 7_565 . 120.0(3) ?
C1 N C2 . . 123.6(4) yes
N C2 C3 . . 108.1(5) yes
C2 C3 C2 7_565 . 109.9(6) 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
Hg Hg 7_565 .391(5) ?
Hg S . 2.456(2) yes
Hg I1 . 2.6872(7) yes
Hg I2 . 2.7044(6) yes
I1 Hg 7_565 2.6872(7) ?
I2 Hg 7_565 2.7044(6) ?
S C1 . 1.740(6) yes
S Hg 7_565 2.456(2) ?
C1 N . 1.298(5) yes
C1 N 7_565 1.298(5) ?
N C2 . 1.477(7) yes
C2 C3 . 1.490(7) yes
C3 C2 7_565 1.490(7) ?
