#------------------------------------------------------------------------------
#$Date: 2017-10-13 07:28:26 +0200 (vie 13 de oct de 2017) $
#$Revision: 201972 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/03/2100339.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_2100339
loop_
_publ_author_name
'Lozano-Casal, Patricia'
'Allan, David R.'
'Parsons, Simon'
_publ_section_title
;
 Pressure-induced polymorphism in cyclopropylamine
;
_journal_coeditor_code           WS5029
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              717
_journal_page_last               723
_journal_paper_doi               10.1107/S0108768105026327
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C3 H7 N'
_chemical_formula_sum            'C3 H7 N'
_chemical_formula_weight         57.10
_chemical_name_common            cyclopropylamine
_chemical_name_systematic
;
 ?
;
_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   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                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.0741(10)
_cell_length_b                   9.7594(10)
_cell_length_c                   13.305(2)
_cell_measurement_reflns_used    844
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.58
_cell_volume                     658.87(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.779
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω 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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            371
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sortav
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.138
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0417
_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)+(0.0403P)²+0.2290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                344
_reflns_number_total             371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5029.cif
_cod_data_source_block           comb
_cod_original_cell_volume        658.89(19)
_cod_database_code               2100339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_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
N1 -0.0207(4) 0.27144(17) 0.17881(15) 0.0381(6) Uani d . 1 . . N
C1 0.0020(5) 0.16221(19) 0.10728(17) 0.0349(6) Uani d . 1 . . C
C2 0.0896(5) 0.0273(2) 0.1476(2) 0.0406(7) Uani d . 1 . . C
C3 0.2726(5) 0.1120(2) 0.0844(2) 0.0416(7) Uani d . 1 . . C
H1 -0.126(5) 0.1575(17) 0.0543(18) 0.031(5) Uiso d . 1 . . H
H3 0.124(5) 0.021(2) 0.215(2) 0.046(7) Uiso d . 1 . . H
H4 0.313(5) 0.0826(19) 0.0175(19) 0.045(6) Uiso d . 1 . . H
H7 -0.176(6) 0.2696(19) 0.2092(19) 0.038(7) Uiso d . 1 . . H
H2 0.025(5) -0.054(2) 0.1185(19) 0.049(6) Uiso d . 1 . . H
H5 0.407(6) 0.157(2) 0.119(2) 0.052(7) Uiso d . 1 . . H
H6 0.002(5) 0.352(3) 0.152(2) 0.058(8) 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
N1 0.0362(16) 0.0344(11) 0.0438(14) 0.0011(8) 0.0033(9) -0.0003(8)
C1 0.0297(19) 0.0371(11) 0.0377(18) 0.0014(8) -0.0032(9) -0.0006(9)
C2 0.0431(19) 0.0335(11) 0.0452(19) -0.0006(9) 0.0005(10) 0.0031(10)
C3 0.040(2) 0.0469(12) 0.0376(18) 0.0009(11) 0.0068(10) -0.0028(10)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 H7 111.1(14)
C1 N1 H6 113.0(18)
H7 N1 H6 109(2)
N1 C1 C3 117.0(2)
N1 C1 C2 116.2(2)
C3 C1 C2 60.48(15)
N1 C1 H1 117.9(12)
C3 C1 H1 117.4(15)
C2 C1 H1 115.1(10)
C1 C2 C3 59.75(16)
C1 C2 H3 118.1(13)
C3 C2 H3 117.8(14)
C1 C2 H2 119.4(14)
C3 C2 H2 116.7(15)
H3 C2 H2 114(2)
C1 C3 C2 59.78(15)
C1 C3 H4 119.0(14)
C2 C3 H4 119.2(12)
C1 C3 H5 114.9(16)
C2 C3 H5 116.1(17)
H4 C3 H5 116(2)
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 . 1.434(3) ?
N1 H7 . 0.88(3) ?
N1 H6 . 0.87(3) ?
C1 C3 . 1.489(4) ?
C1 C2 . 1.490(3) ?
C1 H1 . 0.96(2) ?
C2 C3 . 1.500(3) ?
C2 H3 . 0.91(3) ?
C2 H2 . 0.94(2) ?
C3 H4 . 0.96(2) ?
C3 H5 . 0.93(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 63025
