#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/42/2014261.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_2014261
loop_
_publ_author_name
'Churakov, Andrei V.'
'Howard, Judith A. K.'
_publ_section_title
;
 Redetermination of triethylammonium chloride in the space group
 P31c
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o557
_journal_page_last               o558
_journal_paper_doi               10.1107/S0108270104014209
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C6 H16 N + , Cl -'
_chemical_formula_moiety         'C6 H16 N + , Cl -'
_chemical_formula_sum            'C6 H16 Cl N'
_chemical_formula_weight         137.65
_chemical_name_common            'triethylammonium chloride'
_chemical_name_systematic
;
Triethylammonium chloride
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.2542(2)
_cell_length_b                   8.2542(2)
_cell_length_c                   6.9963(2)
_cell_measurement_reflns_used    3089
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.985
_cell_measurement_theta_min      2.849
_cell_volume                     412.809(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Bruker, 2000)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3185
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.089
_refine_ls_abs_structure_details 'Flack (1983), with xx Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         665
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0192
_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)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                661
_reflns_number_total             665
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq1163.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        412.81(2)
_cod_database_code               2014261
_cod_database_fobs_code          2014261
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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
Cl1 0.3333 0.6667 0.1486 0.02172(12) Uani d S 1 . . Cl
N1 0.3333 0.6667 0.5913(2) 0.0165(3) Uani d S 1 . . N
C1 0.1785(2) 0.31876(16) 0.5507(2) 0.0263(3) Uani d . 1 . . C
C2 0.17835(16) 0.47886(15) 0.6567(3) 0.0213(2) Uani d . 1 . . C
H1 0.3333 0.6667 0.466(6) 0.032(8) Uiso d S 1 . . H
H1A 0.074(3) 0.204(3) 0.592(3) 0.045(6) Uiso d . 1 . . H
H1B 0.284(3) 0.306(3) 0.572(3) 0.030(4) Uiso d . 1 . . H
H1C 0.154(6) 0.333(2) 0.412(3) 0.042(7) Uiso d . 1 . . H
H2A 0.067(2) 0.4754(19) 0.644(4) 0.026(4) Uiso d . 1 . . H
H2B 0.197(2) 0.467(3) 0.793(2) 0.028(4) Uiso d . 1 . . 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
Cl1 0.02437(15) 0.02437(15) 0.01642(17) 0.01218(7) 0.000 0.000
N1 0.0163(4) 0.0163(4) 0.0167(7) 0.0082(2) 0.000 0.000
C1 0.0262(6) 0.0180(5) 0.0338(7) 0.0102(4) -0.0013(7) -0.0018(4)
C2 0.0186(4) 0.0182(5) 0.0241(5) 0.0070(4) 0.0022(6) 0.0026(7)
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 N1 C2 3_565 . 111.18(11) no
C2 N1 C2 3_565 2_665 111.18(11) no
C2 N1 C2 . 2_665 111.18(11) yes
C2 N1 H1 3_565 . 107.70(12) no
C2 N1 H1 . . 107.70(12) yes
C2 N1 H1 2_665 . 107.70(12) no
C2 C1 H1A . . 108.8(14) yes
C2 C1 H1B . . 115.2(14) yes
H1A C1 H1B . . 106(2) yes
C2 C1 H1C . . 106.6(15) yes
H1A C1 H1C . . 106(2) yes
H1B C1 H1C . . 114(3) yes
N1 C2 C1 . . 112.23(13) yes
N1 C2 H2A . . 109.1(11) yes
C1 C2 H2A . . 111.4(12) yes
N1 C2 H2B . . 107.7(12) yes
C1 C2 H2B . . 108.9(10) yes
H2A C2 H2B . . 107.3(19) 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
N1 C2 3_565 1.5053(13) no
N1 C2 . 1.5053(13) yes
N1 C2 2_665 1.5053(13) no
N1 H1 . 0.87(4) yes
C1 C2 . 1.5160(18) yes
C1 H1A . 0.95(2) yes
C1 H1B . 0.94(3) yes
C1 H1C . 1.01(2) yes
C2 H2A . 0.914(18) yes
C2 H2B . 0.976(15) yes
Cl1 H1 . 2.22(4) yes
