#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001269.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_2001269
loop_
_publ_author_name
'Tebbe, K.-F.'
'Gilles, T.'
_publ_section_title
;
 Verfeinerung der Kristallstruktur des Tetraethylammoniumheptaiodids
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2042
_journal_page_last               2045
_journal_paper_doi               10.1107/S0108270193003993
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H20 I7 N'
_chemical_formula_weight         1018.584
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.511(3)
_cell_length_b                   15.654(5)
_cell_length_c                   12.358(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      6.6
_cell_volume                     2226.8(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5106
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.645
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violett-schwarz
_exptl_crystal_density_diffrn    3.038
_exptl_crystal_description       quaderförmig
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.81
_refine_ls_extinction_coef       0.00015(2)
_refine_ls_extinction_method     |F*|=|F|(1-10⁻⁴g|Fc|²/sinθ)
_refine_ls_goodness_of_fit_obs   1.750
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1155
_refine_ls_R_factor_obs          0.0321
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+(0.0001|F|²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0306
_reflns_number_observed          1155
_reflns_number_total             1321
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            se1023.cif
_cod_data_source_block           se1023a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+(0.0001|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)+(0.0001|F|^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2226.0(10)
_cod_database_code               2001269
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I(1) .0 .0 .0 .0547(2)
I(2) -.07430(5) .17850(3) .0015(3) .0678(2)
I(3) .15769(17) .19313(10) -.1799(3) .0628(7)
I(4) .15789(17) .19361(12) .1807(3) .0648(6)
N .0 .0 .4884(13) .041(2)
C(1) .0413(8) -.0741(6) .4212(8) .054(2)
C(2) .1310(13) -.0481(10) .3395(14) .075(4)
C(3) -.0977(9) -.0331(7) .5575(9) .065(3)
C(4) -.1535(14) .0348(12) .6391(17) .091(5)
H(12) 0.0786 -0.1216 0.4743 ?
H(21) 0.1578 -0.1033 0.2935 ?
H(22) 0.2053 -0.0212 0.3807 ?
H(23) 0.0945 -0.0009 0.2855 ?
H(31) -0.1657 -0.0555 0.5043 ?
H(32) -0.0649 -0.0859 0.6047 ?
H(41) -0.2224 0.0047 0.6846 ?
H(42) -0.1882 0.0879 0.5938 ?
H(43) -0.0874 0.0575 0.6941 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
I(2) I(1) I(2') 179.27(15) yes
I(1) I(2) I(4') 81.03(5) yes
I(1) I(2) I(3) 80.49(5) yes
I(4') I(2) I(3) 79.44(8) yes
I(4) I(3) I(2) 176.29(7) yes
I(3') I(4') I(2) 175.90(7) yes
C(1) N C(1') 113.33(11) yes
C(1) N C(3) 106.5(6) yes
C(1) N C(3') 110.0(5) yes
C(3) N C(3') 110.5(11) yes
N C(1) C(2) 112.2(9) yes
N C(3) C(4) 115.5(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I(1) I(2) 2.9220(10) yes
I(2) I(4') 3.479(4) yes
I(2) I(3) 3.494(4) yes
I(3) I(4) 2.734(4) yes
N C(1) 1.500(10) yes
N C(3) 1.510(10) yes
C(1) C(2) 1.50(2) yes
C(3) C(4) 1.60(2) yes
