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

data_2101337
_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            'C30 H40 I6 N4 O4'
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_symmetry_cell_setting           monoclinic
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_cell_angle_gamma                90
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_cell_length_c                   10.774(3)
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_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      14.7
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_diffrn_measurement_device       'Nicolet R3m/V'
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1995
_diffrn_reflns_theta_max         50.0
_diffrn_standards_decay_%        .0
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_diffrn_standards_number         3
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.09
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.46
_refine_diff_density_min         -1.55
_refine_ls_goodness_of_fit_obs   2.69
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1267
_refine_ls_R_factor_obs          0.0859
_refine_ls_shift/esd_max         0.105
_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         0.0979
_reflns_number_observed          1267
_reflns_number_total             1801
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1013.cif
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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 
;
_cod_original_cell_volume        1019.9(6)
_cod_database_code               2101337