#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101338
loop_
_publ_author_name
'Bailey, R. D.'
'Pennington, W. T.'
_publ_section_title
;
 Tetramethylpyrazinium polyiodides
;
_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'
_chemical_formula_weight         789.72
_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           'IntTabIV Table 2.2B'
_cell_angle_alpha                77.76(2)
_cell_angle_beta                 85.230(10)
_cell_angle_gamma                65.880(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2060(10)
_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'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       -17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3556
_diffrn_reflns_theta_max         50.0
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.25
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.79
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.59
_refine_diff_density_min         -1.53
_refine_ls_extinction_coef       0.0145(5)
_refine_ls_goodness_of_fit_obs   1.74
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2753
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0005(F²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0630
_reflns_number_observed          2753
_reflns_number_total             3330
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1013.cif
_cod_data_source_block           bk1013c
_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        941.2(3)
_cod_database_code               2101338
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I(1) .10190(10) -.14090(10) .14430(10) .0650(10)
I(2) .17380(10) -.21730(10) .36860(10) .0670(10)
I(3) .2556(2) -.2771(2) .56690(10) .1210(10)
I(4) -.26360(10) .19020(10) .15380(10) .0650(10)
I(5) -.55450(10) .47950(10) .15800(10) .0710(10)
O(1) .2616(13) .1335(10) .2290(6) .086(5)
N(1) .4377(10) .0534(9) .4076(5) .049(3)
N(2) .0896(10) .3839(9) .0759(6) .049(3)
C(1) .5690(12) -.0887(12) .4297(7) .050(4)
C(2) .3652(12) .1480(11) .4741(7) .050(4)
C(3) .6438(16) -.1840(14) .3499(8) .069(5)
C(4) .2196(14) .3107(13) .4406(9) .066(5)
C(5) -.0498(13) .5157(11) .0937(6) .047(4)
C(6) .1465(11) .3625(11) -.0163(6) .046(4)
C(7) -.0945(17) .5245(16) .2003(7) .072(6)
C(8) .3047(15) .2079(14) -.0266(9) .073(5)
H(1A) .3945 .0888 .3458 .119(18)
H(2A) .1467 .3060 .1272 .119(18)
H(3A) .5526 -.1199 .3012 .119(18)
H(3B) .7505 -.1793 .3181 .119(18)
H(3C) .6523 -.2931 .3689 .119(18)
H(3D) .7608 -.2641 .3696 .119(18)
H(3E) .5754 -.2366 .3309 .119(18)
H(3F) .6549 -.1098 .2926 .119(18)
H(4A) .1797 .3652 .4950 .119(18)
H(4B) .2661 .3723 .3904 .119(18)
H(4C) .1211 .3002 .4147 .119(18)
H(4D) .2016 .3284 .3712 .119(18)
H(4E) .2561 .3916 .4529 .119(18)
H(4F) .1107 .3190 .4749 .119(18)
H(7A) -.0992 .6145 .2263 .119(18)
H(7B) -.0062 .4177 .2237 .119(18)
H(7C) -.2151 .5339 .1977 .119(18)
H(8A) .3937 .2391 -.0629 .119(18)
H(8B) .3526 .1531 .0379 .119(18)
H(8C) .2732 .1403 -.0585 .119(18)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I(2) I(1) I(4) . 93.80(10) yes
I(1) I(2) I(3) . 176.10(10) yes
I(5) I(4) I(1) 1_465 174.20(10) yes
C(5) N(2) C(6) . 122.6(7) yes
N(1) C(1) C(2) 2_656 119.8(9) yes
N(1) C(2) C(4) . 117.9(8) yes
C(4) C(2) C(1) 2_656 124.0(9) yes
N(2) C(5) C(6) 2_565 120.6(8) yes
N(2) C(6) C(8) . 117.5(7) yes
C(8) C(6) C(5) 2_565 125.7(9) yes
I(2) I(1) I(5) 1_645 82.20(10) yes
I(1) I(4) I(5) . 175.90(10) yes
C(1) N(1) C(2) . 122.0(8) yes
N(1) C(1) C(3) . 118.1(8) yes
C(3) C(1) C(2) 2_656 122.1(8) yes
N(1) C(2) C(1) 2_656 118.1(7) yes
N(2) C(5) C(7) . 116.7(7) yes
C(7) C(5) C(6) 2_565 122.8(8) yes
N(2) C(6) C(5) 2_565 116.8(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I(1) I(2) . 3.1060(10) yes
I(1) I(4) . 3.3110(10) yes
I(4) I(5) . 2.7680(10) yes
N(1) C(2) . 1.343(11) yes
N(2) C(6) . 1.356(12) yes
C(1) C(2) 2_656 1.398(13) yes
C(5) C(7) . 1.512(13) yes
C(6) C(8) . 1.512(13) yes
I(2) I(3) . 2.7850(10) yes
I(1) I(5) 1_645 3.4630(10) yes
N(1) C(1) . 1.306(10) yes
N(2) C(5) . 1.339(11) yes
C(1) C(3) . 1.500(16) yes
C(2) C(4) . 1.493(12) yes
C(5) C(6) 2_565 1.399(11) yes
