#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004094.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_2004094
loop_
_publ_author_name
'Silver, J.'
'Marsh, P. J.'
'Frampton, C. S.'
_publ_section_title
;
 n-Dodecylammonium Chloride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2432
_journal_page_last               2434
_journal_paper_doi               10.1107/S0108270195006858
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H28 N , Cl '
_chemical_formula_sum            'C12 H28 Cl N'
_chemical_formula_weight         221.81
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.75(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.682(2)
_cell_length_b                   7.186(6)
_cell_length_c                   17.775(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15.3
_cell_volume                     724.9(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU200 Rigaku rotating Mo anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.25
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1888
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_description       plate
_exptl_crystal_F_000             248.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.12
_refine_ls_abs_structure_Flack   0.12(15)
_refine_ls_extinction_coef       65.30354
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.928
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         1299
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.0001
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0307
_reflns_number_observed          1299
_reflns_number_total             1718
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            bk1118.cif
_cod_data_source_block           bk1118
_cod_original_cell_volume        725.0(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H28 Cl1 N1'
_cod_database_code               2004094
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Cl(1) 1.2593(1) 0.2500 -0.53474(4) 0.0693(2) Uani
N(1) 0.7727(5) 0.1887(5) -0.4616(2) 0.063(1) Uani
C(1) 0.8101(5) 0.262(1) -0.3835(2) 0.0609(9) Uani
C(2) 0.6135(6) 0.2025(6) -0.3349(2) 0.055(1) Uani
C(3) 0.6485(5) 0.268(1) -0.2544(2) 0.060(1) Uani
C(4) 0.4546(6) 0.2097(8) -0.2042(2) 0.059(1) Uani
C(5) 0.4815(6) 0.276(1) -0.1237(2) 0.059(1) Uani
C(6) 0.2874(6) 0.2106(7) -0.0750(2) 0.054(1) Uani
C(7) 0.3089(6) 0.277(1) 0.0066(2) 0.058(1) Uani
C(8) 0.1148(6) 0.2108(7) 0.0546(2) 0.057(1) Uani
C(9) 0.1345(5) 0.2761(9) 0.1359(2) 0.057(1) Uani
C(10) -0.0594(6) 0.2076(7) 0.1840(2) 0.056(1) Uani
C(11) -0.0446(6) 0.274(1) 0.2646(2) 0.068(1) Uani
C(12) -0.2387(8) 0.210(1) 0.3119(2) 0.082(2) Uani
H(1) 0.875(6) 0.22(1) -0.490(2) 0.12(2) Uiso
H(2) 0.761(5) 0.043(4) -0.463(2) 0.07(1) Uiso
H(3) 0.647(5) 0.24(1) -0.483(2) 0.11(1) Uiso
H(4) 0.955(5) 0.186(4) -0.362(1) 0.064(9) Uiso
H(5) 0.807(5) 0.402(4) -0.395(2) 0.070(10) Uiso
H(6) 0.601(4) 0.073(4) -0.332(1) 0.039(8) Uiso
H(7) 0.471(4) 0.279(7) -0.356(1) 0.065(9) Uiso
H(8) 0.802(4) 0.203(4) -0.230(1) 0.057(8) Uiso
H(9) 0.660(6) 0.414(5) -0.257(2) 0.09(1) Uiso
H(10) 0.445(5) 0.077(5) -0.202(2) 0.056(10) Uiso
H(11) 0.315(4) 0.229(7) -0.223(1) 0.051(8) Uiso
H(12) 0.636(5) 0.216(5) -0.098(1) 0.063(9) Uiso
H(13) 0.488(5) 0.423(5) -0.125(2) 0.07(1) Uiso
H(14) 0.280(5) 0.086(4) -0.073(1) 0.040(8) Uiso
H(15) 0.144(4) 0.270(7) -0.094(1) 0.042(7) Uiso
H(16) 0.314(5) 0.431(6) 0.006(2) 0.08(1) Uiso
H(17) 0.460(5) 0.231(7) 0.032(1) 0.067(9) Uiso
H(18) 0.114(5) 0.079(4) 0.056(1) 0.049(9) Uiso
H(19) -0.028(4) 0.214(5) 0.035(1) 0.041(8) Uiso
H(20) 0.129(5) 0.422(5) 0.138(2) 0.08(1) Uiso
H(21) 0.284(4) 0.219(5) 0.163(1) 0.046(7) Uiso
H(22) -0.071(5) 0.080(4) 0.183(1) 0.036(8) Uiso
H(23) -0.203(4) 0.223(6) 0.166(1) 0.054(8) Uiso
H(24) -0.036(6) 0.414(5) 0.265(2) 0.09(1) Uiso
H(25) 0.117(4) 0.284(6) 0.292(1) 0.059(8) Uiso
H(26) -0.238(5) 0.25(1) 0.356(2) 0.09(1) Uiso
H(27) -0.381(5) 0.211(7) 0.294(2) 0.08(1) Uiso
H(28) -0.246(6) 0.075(5) 0.309(2) 0.08(1) Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
N 0.006 0.003 'International Tables'
Cl 0.148 0.159 'International Tables'
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
N(1) C(1) C(2) 110.9(4) yes
C(1) C(2) C(3) 112.7(3) yes
C(2) C(3) C(4) 113.9(4) yes
C(3) C(4) C(5) 115.4(3) yes
C(4) C(5) C(6) 113.8(4) yes
C(5) C(6) C(7) 114.8(3) yes
C(6) C(7) C(8) 114.3(3) yes
C(7) C(8) C(9) 114.8(3) yes
C(8) C(9) C(10) 114.6(3) yes
C(9) C(10) C(11) 115.3(3) yes
C(10) C(11) C(12) 115.3(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(1) 1.492(5) yes
C(1) C(2) 1.507(5) yes
C(2) C(3) 1.510(5) yes
C(3) C(4) 1.509(5) yes
C(4) C(5) 1.510(5) yes
C(5) C(6) 1.510(5) yes
C(6) C(7) 1.526(5) yes
C(7) C(8) 1.505(5) yes
C(8) C(9) 1.517(5) yes
C(9) C(10) 1.510(5) yes
C(10) C(11) 1.508(5) yes
C(11) C(12) 1.491(6) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) N(1) 3.142(3) . yes
Cl(1) N(1) 3.159(4) 2_754 yes
Cl(1) N(1) 3.167(3) 1_655 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N(1) C(1) C(2) C(3) 178.0(5) yes
C(1) C(2) C(3) C(4) -179.8(5) yes
C(2) C(3) C(4) C(5) -178.9(5) yes
C(3) C(4) C(5) C(6) -178.6(5) yes
C(4) C(5) C(6) C(7) -179.4(5) yes
C(5) C(6) C(7) C(8) -179.8(5) yes
C(6) C(7) C(8) C(9) 179.9(5) yes
C(7) C(8) C(9) C(10) -179.5(5) yes
C(8) C(9) C(10) C(11) -179.0(5) yes
C(9) C(10) C(11) C(12) 178.8(5) yes
