#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001398.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_2001398
loop_
_publ_author_name
'Aurangzeb, N.'
'McAuliffe, C. A.'
'Pritchard, R. G.'
'Watkinson, M.'
'Garcia-Deibe, A.'
'Sousa, A.'
'Bermejo, M. R.'
_publ_section_title
;
 3-Amino-1-propylammonium perchlorate: an extensively hydrogen-bonded
 system
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1656
_journal_page_last               1657
_journal_paper_doi               10.1107/S010827019300277X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '(C3 H11 N2 ) (Cl1 O4 )'
_chemical_formula_sum            'C3 H11 Cl N2 O4'
_chemical_formula_weight         174.58
_chemical_name_systematic
;
3-Amino-1-Propylammonium Perchlorate
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8.00
_cell_length_a                   12.337(4)
_cell_length_b                   12.888(6)
_cell_length_c                   9.677(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      38.84
_cell_measurement_theta_min      30.48
_cell_volume                     1538.6(14)
_computing_cell_refinement       ' MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
          (Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)''
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC-6S
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1595
_diffrn_reflns_theta_max         25.0199
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        -1.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.4589
_exptl_absorpt_correction_T_max  1.06
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            buff
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             736.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         -0.40334
_refine_diff_density_min         0.31512
_refine_ls_extinction_method     'Not applied'
_refine_ls_goodness_of_fit_obs   2.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         989
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         0.0089
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0523
_reflns_number_observed          989
_reflns_number_total             1595
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            li1052.cif
_cod_data_source_block           li1052_structure_1_of_1
_cod_original_cell_volume        1538(2)
_cod_original_sg_symbol_H-M      'P b c a                '
_cod_original_formula_sum        'C3 H11 Cl1 N2 O4'
_cod_database_code               2001398
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
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
Cl(1) 0.0282(5) 0.0209(4) 0.0316(5) -0.0018(4) 0.0007(4) -0.0002(4)
O(1) 0.098(3) 0.0190(10) 0.063(2) -0.001(2) 0.024(2) -0.0130(10)
O(2) 0.034(2) 0.051(2) 0.0310(10) -0.0060(10) -0.0100(10) 0.0120(10)
O(3) 0.033(2) 0.039(2) 0.038(2) 0.0010(10) 0.0130(10) -0.0010(10)
O(4) 0.0230(10) 0.053(2) 0.039(2) -0.0090(10) -0.0070(10) 0.0080(10)
N(1) 0.027(2) 0.031(2) 0.034(2) 0.004(2) -0.0010(10) 0.001(2)
N(5) 0.033(2) 0.024(2) 0.030(2) 0.0010(10) -0.006(2) 0.001(2)
C(2) 0.032(2) 0.033(2) 0.041(3) -0.001(2) 0.004(2) 0.007(2)
C(3) 0.036(2) 0.035(2) 0.032(2) 0.003(2) 0.004(2) 0.006(2)
C(4) 0.029(2) 0.029(2) 0.033(2) -0.005(2) -0.003(2) 0.005(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) 0.68223(7) 0.57826(6) 0.61354(9) 0.0269
O(1) 0.6914(3) 0.4674(2) 0.5873(3) 0.0601
O(2) 0.6491(2) 0.6338(2) 0.4868(3) 0.0386
O(3) 0.6034(2) 0.5973(2) 0.7248(3) 0.0365
O(4) 0.7892(2) 0.6183(2) 0.6569(3) 0.0382
N(1) 0.5670(3) 0.5413(3) 0.2445(4) 0.0306
N(5) 0.2974(3) 0.7947(3) 0.0770(4) 0.0292
C(2) 0.5437(3) 0.6254(3) 0.1446(5) 0.0354
C(3) 0.4311(3) 0.6679(3) 0.1616(5) 0.0343
C(4) 0.4103(3) 0.7561(3) 0.0657(4) 0.0307
H(1A) 0.505(3) 0.498(3) 0.267(4) 0.030(10)
H(1B) 0.583(3) 0.564(3) 0.315(5) 0.040(10)
H(1C) 0.616(4) 0.493(4) 0.210(5) 0.060(10)
H(2A) 0.594(3) 0.673(3) 0.151(4) 0.024(10)
H(2B) 0.550(3) 0.601(3) 0.057(4) 0.040(10)
H(3A) 0.378(4) 0.612(3) 0.138(4) 0.050(10)
H(3B) 0.425(4) 0.690(4) 0.236(5) 0.06(2)
H(4A) 0.423(2) 0.738(3) -0.024(4) 0.022(10)
H(4B) 0.452(3) 0.807(3) 0.085(4) 0.040(10)
H(5A) 0.237(3) 0.741(4) 0.056(5) 0.060(10)
H(5B) 0.284(3) 0.816(3) 0.152(5) 0.030(10)
H(5C) 0.290(3) 0.849(3) 0.020(4) 0.040(10)
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -1 -2
3 0 -2
4 1 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Cl(1) O(2) . . . 110.6(2) yes
O(1) Cl(1) O(3) . . . 110.1(2) yes
O(1) Cl(1) O(4) . . . 108.8(2) yes
O(2) Cl(1) O(3) . . . 110.1(2) yes
O(2) Cl(1) O(4) . . . 108.3(2) yes
O(3) Cl(1) O(4) . . . 108.9(2) yes
N(1) C(2) C(3) . . . 112.0(3) yes
C(2) C(3) C(4) . . . 111.6(3) yes
N(5) C(4) C(3) . . . 111.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) O(1) . . 1.456(3) yes
Cl(1) O(2) . . 1.478(3) yes
Cl(1) O(3) . . 1.472(3) yes
Cl(1) O(4) . . 1.478(3) yes
N(1) C(2) . . 1.480(5) yes
N(5) C(4) . . 1.483(5) yes
C(2) C(3) . . 1.503(6) yes
C(3) C(4) . . 1.491(6) yes
