Tetramethylpyrazinium polyiodides
Bailey, R. D.; Pennington, W. T.; Acta Crystallographica Section B 51 (1995) 810–815; doi:10.1107/S0108768194011778

data_2101338
_publ_section_title
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 Tetramethylpyrazinium polyiodides
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              810
_journal_page_last               815
_journal_paper_doi               10.1107/S0108768194011778
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H15 I5 N2 O'
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_cell_length_b                   9.228(2)
_cell_length_c                   13.936(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      40.6
_cell_measurement_theta_min      30.1
_cell_volume                     941.3(3)
_diffrn_measurement_device       'Nicolet R3m/V'
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3556
_diffrn_reflns_theta_max         50.0
_diffrn_standards_decay_%        .0
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
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_exptl_crystal_description       parallelepiped
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_exptl_crystal_size_min          0.25
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_refine_diff_density_min         -1.53
_refine_ls_extinction_coef       0.0145(5)
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_refine_ls_number_parameters     147
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_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         0.0011
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_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005(F^2^)]'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          2753
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_reflns_observed_criterion       I>3\s(I)
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_cod_depositor_comments
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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 
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_cod_original_cell_volume        941.2(3)
_cod_database_code               2101338