#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:26:48 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180475 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/44/7214419.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7214419
loop_
_publ_author_name
'Maloney, Andrew G. P.'
'Wood, Peter A.'
'Parsons, Simon'
_publ_section_title
;
 Competition between hydrogen bonding and dispersion interactions in the
 crystal structures of the primary amines
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3867
_journal_paper_doi               10.1039/c3ce42639d
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        Aldrich
_chemical_formula_moiety         'C2 H7 N'
_chemical_formula_sum            'C2 H7 N'
_chemical_formula_weight         45.09
_chemical_name_common            ethylamine
_chemical_name_systematic
; 
ethylamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.9722(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.97420(18)
_cell_length_b                   5.21927(8)
_cell_length_c                   7.40243(16)
_cell_measurement_temperature    150
_cell_volume                     319.224(11)
_computing_cell_refinement       Topas
_computing_data_collection       Diffrac
_computing_structure_refinement  Topas
_computing_structure_solution    Topas
_diffrn_ambient_temperature      150
_diffrn_detector                 psd
_diffrn_detector_type            Lynxeye
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  'Johansson monochromator'
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.540596
_diffrn_source                   Sealed-tube
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.446861
_exptl_crystal_density_diffrn    0.938
_pd_char_colour                  colourless
_pd_instr_location
; 
University of Edinburgh, School of Chemistry
;
_pd_meas_2theta_range_max        65
_pd_meas_2theta_range_min        4
_pd_meas_number_of_points        6694
_pd_meas_scan_method             step
_pd_prep_temperature             150
_pd_proc_ls_background_function  '9-term Chebychev'
_pd_proc_ls_pref_orient_corr
; 
8-order spherical harmonics
;
_pd_proc_ls_profile_function     FP
_pd_proc_ls_prof_R_factor        3.211
_pd_proc_ls_prof_wR_expected     2.370
_pd_proc_ls_prof_wR_factor       4.943
_pd_spec_mounting                Capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              2
_pd_spec_size_equat              0.2
_pd_spec_size_thick              0.2
_refine_ls_hydrogen_treatment    'rigid body'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_restrained_S_all      2.085
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_details     statistical
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c3ce42639d11.cif
_cod_data_source_block           ethylamine_phase2_150K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214419
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
N1 N 0 0.4046(3) 0.2906(9) 0.7745(10) 1 3.7(2)
C2 C 0 0.2405(9) 0.374(4) 0.674(2) 1 3.7(2)
C3 C 0 0.193(2) 0.607(5) 0.765(4) 1 3.7(2)
H11 H 0 0.4190(12) 0.2541(17) 0.8955(11) 1 5.6(4)
H12 H 0 0.4685(13) 0.4153(18) 0.7712(16) 1 5.6(4)
H21 H 0 0.1698(7) 0.227(5) 0.671(3) 1 4.5(3)
H22 H 0 0.228(2) 0.414(4) 0.5376(18) 1 4.5(3)
H31 H 0 0.202(2) 0.570(6) 0.900(4) 1 5.6(4)
H32 H 0 0.264(4) 0.756(3) 0.772(4) 1 5.6(4)
H33 H 0 0.080(3) 0.660(7) 0.687(5) 1 5.6(4)
loop_
_audit_conform.dict_name
_audit_conform.dict_location
cif_core.dic ftp://ftp.iucr.org/pub/cif_core.dic
cif_pd.dic ftp://ftp.iucr.org/pub/cif_pd.dic
