#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/36/2203627.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_2203627
loop_
_publ_author_name
'Lerner, Hans-Wolfram'
'Schödel, Frauke'
'Echensberger, David'
'Bolte, Michael'
_publ_section_title
;
 Rerefinement of triethylammonium iodide from new intensity data at low
 temperature
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o863
_journal_page_last               o864
_journal_paper_doi               10.1107/S1600536804009183
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C6 H16 N +, I -'
_chemical_formula_moiety         'C6 H16 N +, I -'
_chemical_formula_sum            'C6 H16 I N'
_chemical_formula_weight         229.10
_chemical_name_systematic        ?
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.6555(11)
_cell_length_b                   8.6555(11)
_cell_length_c                   7.8351(9)
_cell_measurement_reflns_used    12855
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.8
_cell_volume                     508.35(11)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5945
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         4.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.433
_refine_ls_abs_structure_details 'Flack (1983), 232 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         464
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0533P)²+0.0681P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                421
_reflns_number_total             464
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6204.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2203627
_cod_database_fobs_code          2203627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
I1 0.6667 0.3333 0.3706 0.0532(2) Uani d S 1 . . I
N1 0.6667 0.3333 0.8210(14) 0.053(2) Uani d S 1 . . N
H1 0.6667 0.3333 0.70(3) 0.07(5) Uiso d S 1 . . H
C1 0.6898(10) 0.1799(11) 0.8459(12) 0.047(2) Uani d P 0.50 . . C
H1A 0.6766 0.1219 0.7340 0.056 Uiso d PR 0.50 . . H
H1B 0.5813 0.0987 0.9111 0.056 Uiso d PR 0.50 . . H
C2 0.8335(5) 0.1665(5) 0.9478(13) 0.0740(19) Uani d S 1 . . C
H2A 0.8038 0.0419 0.9509 0.111 Uiso d PR 0.25 A 1 H
H2B 0.9446 0.2387 0.8879 0.111 Uiso d PR 0.25 A 1 H
H2C 0.8430 0.2104 1.0654 0.111 Uiso d PR 0.25 A 1 H
H2D 0.9564 0.1945 0.9509 0.111 Uiso d PR 0.25 A 2 H
H2E 0.7879 0.1553 1.0654 0.111 Uiso d PR 0.25 A 2 H
H2F 0.7596 0.0538 0.8879 0.111 Uiso d PR 0.25 A 2 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.0535(2) 0.0535(2) 0.0525(3) 0.02675(11) 0.000 0.000
N1 0.043(2) 0.043(2) 0.071(7) 0.0217(12) 0.000 0.000
C1 0.062(3) 0.054(3) 0.027(6) 0.031(2) -0.003(2) 0.000(2)
C2 0.069(3) 0.069(3) 0.099(5) 0.045(4) -0.0022(16) 0.0022(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C1 7_665 9 118.2(3) ?
C1 N1 C1 2_655 . 118.2(3) ?
C1 N1 C1 7_665 8_655 118.2(3) ?
C1 N1 C1 9 8_655 118.2(3) ?
C1 N1 C1 2_655 3_665 118.2(3) ?
C1 N1 C1 . 3_665 118.2(3) ?
C1 N1 H1 7_665 . 97.7(6) ?
C1 N1 H1 2_655 . 97.7(6) ?
C1 N1 H1 9 . 97.7(6) ?
C1 N1 H1 . . 97.7(6) ?
C1 N1 H1 8_655 . 97.7(5) ?
C1 N1 H1 3_665 . 97.7(5) ?
N1 C1 C2 . . 128.9(7) y
N1 C1 H1A . . 108.1 ?
C2 C1 H1A . . 108.5 ?
N1 C1 H1B . . 101.7 ?
C2 C1 H1B . . 101.3 ?
H1A C1 H1B . . 105.7 ?
C1 C2 H2A . . 108.8 ?
C1 C2 H2B . . 106.3 ?
H2A C2 H2B . . 110.7 ?
C1 C2 H2C . . 111.9 ?
H2A C2 H2C . . 109.2 ?
H2B C2 H2C . . 109.9 ?
C1 C2 H2D 7_665 . 109.3 ?
C1 C2 H2E . . 101.2 ?
H2D C2 H2E . . 109.7 ?
C1 C2 H2F 7_665 . 106.4 ?
H2D C2 H2F . . 110.5 ?
H2E C2 H2F . . 108.6 ?
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
N1 C1 7_665 1.452(8) ?
N1 C1 2_655 1.452(8) ?
N1 C1 9 1.452(8) y
N1 C1 . 1.452(8) ?
N1 C1 8_655 1.452(8) ?
N1 C1 3_665 1.452(8) ?
N1 H1 . 0.9(2) ?
C1 C2 . 1.530(11) y
C1 H1A . 0.9883 ?
C1 H1B . 0.9884 ?
C2 C1 7_665 1.530(11) ?
C2 H2A . 0.9757 ?
C2 H2B . 0.9664 ?
C2 H2C . 0.9846 ?
C2 H2D . 0.9657 ?
C2 H2E . 0.9882 ?
C2 H2F . 0.9784 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 I1 0.9(2) 2.6(2) 3.529(11) 180
