Bis(4,6-diamino-2-methylthiopyrimidinium) Tetrabromozincate(II)
Salas, J. M.; Romero, M. A.; Faure, R.; Acta Crystallographica Section C 51 (1995) 2532–2534; doi:10.1107/S0108270195007992

data_2004311
_publ_section_title
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 Bis(4,6-diamino-2-methylthiopyrimidinium) Tetrabromozincate(II)
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_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       \w-4/3\q
_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/\s^2^(F~o~)'
_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 
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_cod_original_cell_volume        1661.7(8)
_cod_database_code               2004311