A new complex of HgBr~2~ and pyrimidine-2-thione: (pyrimidine-2-thionato-κ<i>S</i>)(pyrimidinium-2-thionato-κ<i>S</i>)mercury(II) tetrabromomercury(II)
Matković-Čalogović, Dubravka; Mrvoš-Sermek, Draginja; Popović, Zora; Soldin, Željka; Acta Crystallographica Section C 60 (2004) m44–m46; doi:10.1107/S0108270103028014

data_2013790
_publ_section_title
;A new complex of HgBr~2~ and pyrimidine-2-thione:
 (pyrimidine-2-thionato-\k<i>S</i>)(pyrimidinium-2-thionato-\k<i>S</i>)mercury(II)
 tetrabromomercury(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m44
_journal_page_last               m46
_journal_paper_doi               10.1107/S0108270103028014
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Hg (C4 H4 N2 S) (C4 H3 N2 S)]2 [Hg Br4]'
_chemical_formula_moiety         '2C8 H7 Hg N4 S2 + , Br4 Hg 2-'
_chemical_formula_sum            'C16 H14 Br4 Hg3 N8 S4'
_chemical_formula_weight         1368.00
_chemical_name_systematic
;
(pyrimidine-2-thionato-\kS)(pyrimidinium-2-thionato-\kS)mercury(II)
tetrabromomercury(II)
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.0573(7)
_cell_length_b                   17.1999(13)
_cell_length_c                   37.754(9)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      10.2
_cell_volume                     5881.5(15)
_computing_cell_refinement       'X-RED (Stoe & Cie, 1995)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        X-RED
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \q/2\q
_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  0.078
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3401
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        6.1
_diffrn_standards_interval_time  90
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    21.366
_exptl_absorpt_correction_T_max  0.328
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.052
_refine_diff_density_max         2.39
_refine_diff_density_min         -3.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.126
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                1288
_reflns_number_total             2115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1289.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2013790