#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/49/2234912.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_2234912
loop_
_publ_author_name
'Kennedy, Alan R.'
'Okoth, Maurice O.'
_publ_section_title
;
 2-Aminoethanaminium iodide
;
_journal_coeditor_code           BR2201
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1731
_journal_paper_doi               10.1107/S160053681202065X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C2 H9 N2 +, I -'
_chemical_formula_moiety         'C2 H9 N2 +, I -'
_chemical_formula_sum            'C2 H9 I N2'
_chemical_formula_weight         188.01
_chemical_name_systematic
;
2-Aminoethanaminium iodide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.1380(2)
_cell_length_b                   8.6259(2)
_cell_length_c                   16.7854(6)
_cell_measurement_reflns_used    7738
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.4087
_cell_measurement_theta_min      3.3750
_cell_volume                     1178.29(6)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and X-SEED (Barbour, 2001)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Burla et al., 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13735
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.387
_refine_ls_extinction_coef       0.00618(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0188P)²+0.0175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                1405
_reflns_number_total             1675
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2201.cif
_cod_data_source_block           I
_cod_database_code               2234912
_cod_database_fobs_code          2234912
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -z-1/2'
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_symmetry_multiplicity
I I1 0.153737(12) 0.243717(9) 0.639779(7) 0.01478(5) Uani d 1 1
N N1 0.57239(17) 0.09977(16) 0.66467(10) 0.0152(3) Uani d 1 1
N N2 0.91366(18) -0.12957(16) 0.57234(10) 0.0166(3) Uani d 1 1
C C1 0.72638(19) 0.00806(18) 0.65975(11) 0.0156(3) Uani d 1 1
C C2 0.7645(2) -0.03399(18) 0.57391(10) 0.0164(3) Uani d 1 1
H H1 0.720(2) -0.083(2) 0.6923(11) 0.022(5) Uiso d 1 1
H H2 0.812(2) 0.073(2) 0.6768(12) 0.025(5) Uiso d 1 1
H H3 0.677(2) -0.0965(19) 0.5534(11) 0.020(5) Uiso d 1 1
H H4 0.771(2) 0.0590(19) 0.5396(11) 0.018(4) Uiso d 1 1
H H1N 0.573(3) 0.206(3) 0.6334(13) 0.030(5) Uiso d 1 1
H H2N 0.487(2) 0.042(2) 0.6523(12) 0.027(5) Uiso d 1 1
H H3N 0.561(2) 0.131(2) 0.7119(12) 0.028(6) Uiso d 1 1
H H4N 0.932(2) -0.161(2) 0.5259(13) 0.029(5) Uiso d 1 1
H H5N 0.998(2) -0.073(2) 0.5848(13) 0.029(6) Uiso d 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 H1N 115.5(12)
C1 N1 H2N 110.4(12)
H1N N1 H2N 112.4(17)
C1 N1 H3N 108.5(13)
H1N N1 H3N 100.7(16)
H2N N1 H3N 108.6(17)
C2 N2 H4N 110.2(13)
C2 N2 H5N 109.6(12)
H4N N2 H5N 105.2(18)
N1 C1 C2 110.67(14)
N1 C1 H1 111.2(11)
C2 C1 H1 110.8(11)
N1 C1 H2 107.0(11)
C2 C1 H2 106.3(13)
H1 C1 H2 110.7(18)
N2 C2 C1 108.70(14)
N2 C2 H3 107.1(10)
C1 C2 H3 108.8(11)
N2 C2 H4 113.8(10)
C1 C2 H4 111.7(11)
H3 C2 H4 106.6(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.484(2)
N1 H1N 1.06(2)
N1 H2N 0.882(19)
N1 H3N 0.84(2)
N2 C2 1.467(2)
N2 H4N 0.84(2)
N2 H5N 0.866(19)
C1 C2 1.518(2)
C1 H1 0.959(18)
C1 H2 0.937(19)
C2 H3 0.959(17)
C2 H4 0.989(18)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1N N2 2_655 1.06(2) 1.75(2) 2.805(2) 173.0(19)
N1 H2N I1 . 0.882(19) 3.231(18) 3.6502(14) 111.6(13)
N1 H2N I1 2_545 0.882(19) 2.820(19) 3.6047(14) 148.9(15)
N1 H3N I1 8_657 0.84(2) 2.78(2) 3.5713(16) 157.9(16)
N2 H4N I1 5_656 0.84(2) 2.96(2) 3.7346(16) 155.5(16)
N2 H5N I1 1_655 0.866(19) 3.152(19) 3.9328(15) 151.2(14)
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
N1 C1 C2 N2 -177.75(12)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 23940720
