#------------------------------------------------------------------------------
#$Date: 2017-08-09 15:39:09 +0200 (Wed 09 de Aug de 2017) $
#$Revision: 199682 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004311.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_2004311
loop_
_publ_author_name
'Salas, J. M.'
'Romero, M. A.'
'Faure, R.'
_publ_section_title
;
 Bis(4,6-diamino-2-methylthiopyrimidinium) Tetrabromozincate(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2532
_journal_page_last               2534
_journal_paper_doi               10.1107/S0108270195007992
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(C5 H9 N4 S)2 [Zn Br4 ]'
_chemical_formula_sum            'C10 H18 Br4 N8 S2 Zn'
_chemical_formula_weight         699.4
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_type_scat_source           'SDP (B. A. Frenz & Associates Inc., 1982)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.790(2)
_cell_length_b                   8.790(2)
_cell_length_c                   24.831(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      15.90
_cell_volume                     1661.5(6)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       ω-4/3θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1220
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type
'\y scan (SDP; B. A. Frenz & Associates Inc., 1982)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.0
_refine_diff_density_min         1.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.7
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     115
_refine_ls_number_reflns         868
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.088
_reflns_number_observed          868
_reflns_number_total             1170
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1185.cif
_cod_data_source_block           pa1185a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1661.7(8)
_cod_database_code               2004311
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
x-y,-y,2/3-z
-x,y-x,1/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_attached_hydrogens
Zn -0.8440(5) -01.0000 -0.1667 2.91(8) 0
Br1 -0.9179(5) -0.8162(5) -0.1145(2) 6.72(9) 0
Br2 -0.7942(4) -01.1908(3) -0.11260(10) 4.76(7) 0
N1 -0.611(2) -0.453(2) -.0605(8) 3.7(5) 1
C2 -0.606(3) -0.373(3) -.0124(8) 3.5(5) 0
N3 -0.484(2) -0.229(2) .0041(7) 3.2(5) 0
C4 -0.350(3) -0.141(3) -.0280(9) 3.1(5) 0
C5 -0.338(3) -0.198(3) -.0789(9) 3.7(6) 1
C6 -0.472(3) -0.360(3) -.0950(10) 4.0(6) 0
S2 -0.8019(9) -0.5088(9) .0242(3) 4.8(2) 0
C21 -0.752(4) -0.359(4) .0812(9) 5.3(8) 3
N4 -0.215(3) .004(2) -.0079(8) 4.2(6) 2
N6 -0.476(3) -0.434(3) -0.1462(8) 4.7(6) 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 Zn Br1 5_434 105.2(2) yes
Br1 Zn Br2 5_434 106.1(2) yes
Br1 Zn Br2 . 112.4(2) yes
Br2 Zn Br2 5_434 114.3(2) yes
C2 N1 C6 . 117(2) yes
N1 C2 N3 . 126(2) yes
N1 C2 S2 . 109(2) yes
N3 C2 S2 . 124(2) yes
C2 N3 C4 . 117(2) yes
N3 C4 C5 . 124(2) yes
N3 C4 N4 . 116(2) yes
C5 C4 N4 . 120(2) yes
C4 C5 C6 . 117(2) yes
N1 C6 C5 . 119(2) yes
N1 C6 N6 . 118(2) yes
C5 C6 N6 . 123(2) yes
C2 S2 C21 . 96.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn Br1 2.400(6) yes
Zn Br2 2.354(4) yes
N1 C2 1.37(3) yes
N1 C6 1.37(3) yes
C2 N3 1.25(2) yes
C2 S2 1.78(2) yes
N3 C4 1.31(4) yes
C4 C5 1.38(3) yes
C4 N4 1.33(2) yes
C5 C6 1.38(3) yes
C6 N6 1.42(3) yes
S2 C21 1.83(3) yes
