Tetrakis(2,3,5,6-tetramethylpyrazinium) Tetra-μ~3~-iodo-hexa-μ-iodo-dodecaiodohexaantimonate(4‒) Tetrahydrate
Smyth, M. V.; Bailey, R. D.; Pennington, W. T.; Acta Crystallographica Section C 52 (1996) 2170–2173; doi:10.1107/S0108270196006038

data_2005427
_publ_section_title
;
 Tetrakis(2,3,5,6-tetramethylpyrazinium)
 Tetra-\m~3~-iodo-hexa-\m-iodo-dodecaiodohexaantimonate(4--)
 Tetrahydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2170
_journal_page_last               2173
_journal_paper_doi               10.1107/S0108270196006038
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C8 H13 N2)4 , [Sb6 I22] , 4H2 O'
_chemical_formula_sum            'C32 H60 I22 N8 O4 Sb6'
_chemical_formula_weight         4143.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                89.588(2)
_cell_angle_beta                 84.336(2)
_cell_angle_gamma                68.014(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4291(8)
_cell_length_b                   13.6877(9)
_cell_length_c                   15.488(1)
_cell_measurement_reflns_used    148
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      6.5
_cell_volume                     2234.6(3)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6336
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.42
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   'empirical, \y scans (SHELXTL-Plus)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.08
_exptl_crystal_description       parallelpiped
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.88
_refine_diff_density_min         -2.12
_refine_ls_extinction_coef       1.88E-6(8)
_refine_ls_extinction_method     'isotropic (Larson, 1970)'
_refine_ls_goodness_of_fit_obs   2.54
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4524
_refine_ls_R_factor_obs          0.0633
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005(F^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0809
_reflns_number_observed          4524
_reflns_number_total             5863
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sz1036.cif
_cod_data_source_block           ttt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005(F^2^)]' 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)+0.0005(F^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2234.6(2)
_cod_database_code               2005427