Diiodo(3,4,5,6-tetrahydropyrimidinium-2-thiolato-<i>S</i>)mercury(II)
Matković-Čalogović, Dubravka; Popović, Zora; Pavlović, Gordana; Soldin, Željka; Giester, Gerald; Acta Crystallographica Section C 57 (2001) 409–411; doi:10.1107/S0108270101001822

data_2011895
_publ_section_title
;
 Diiodo(3,4,5,6-tetrahydropyrimidinium-2-thiolato-<i>S</i>)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       \w
_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/[\s^2^(Fo^2^)+(0.0169P)^2^+1.6028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0565
_reflns_number_gt                1286
_reflns_number_total             1428
_reflns_threshold_expression     I>2\s(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