Anhydrous 2,3,5,6-Tetramethylpyrazinium Tetraiodocadmate(II) and its Trihydrate, [C~8~H~12~N~2~(H)~2~][CdI~4~].<i>x</i>H~2~O (<i>x</i> = 0, 3)
Bailey, R.D.; Pennington, W.T.; Acta Crystallographica Section C 51 (1995) 226–229; doi:10.1107/S0108270194005147

data_2010463
_publ_section_title
;
 Anhydrous 2,3,5,6-Tetramethylpyrazinium Tetraiodocadmate(II) and its
 Trihydrate, [C~8~H~12~N~2~(H)~2~][CdI~4~].<i>x</i>H~2~O (<i>x</i> = 0,
 3)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              226
_journal_page_last               229
_journal_paper_doi               10.1107/S0108270194005147
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H20 Cd1 I4 N2 O3'
_chemical_formula_sum            'C8 H20 Cd I4 N2 O3'
_chemical_formula_weight         812.26
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 105.35(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.549(2)
_cell_length_b                   17.564(5)
_cell_length_c                   14.401(3)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      14.0
_cell_volume                     2085.2(9)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3658
_diffrn_reflns_theta_max         24.0
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.97
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.59
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.61
_refine_diff_density_min         -2.79
_refine_ls_extinction_coef       0.0098(5)
_refine_ls_extinction_method     'isotropic, Larson (1970)'
_refine_ls_goodness_of_fit_obs   2.50
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2362
_refine_ls_R_factor_obs          0.0677
_refine_ls_shift/esd_max         0.001
_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         0.0900
_reflns_number_observed          2362
_reflns_number_total             3285
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hr1003.cif
_cod_data_source_block           hr1003_structure_2_of_2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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        2085.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H20 Cd1 I4 N2 O3'
_cod_database_code               2010463