#------------------------------------------------------------------------------
#$Date: 2017-10-13 07:28:26 +0200 (vie 13 de oct de 2017) $
#$Revision: 201972 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/41/2104176.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_2104176
loop_
_publ_author_name
'Gajda, Roman'
'Katrusiak, Andrzej'
_publ_section_title
;
 Pressure-freezing with conformational conversion of 3-aminopropan-1-ol
 molecules
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              476
_journal_page_last               482
_journal_paper_doi               10.1107/S0108768108012779
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C3 H9 N O'
_chemical_formula_sum            'C3 H9 N O'
_chemical_formula_weight         75.11
_chemical_melting_point          .283E-282
_chemical_name_systematic
;
 3-amino-1-propanol
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 91.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8288(19)
_cell_length_b                   8.052(5)
_cell_length_c                   8.343(3)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      4.32
_cell_volume                     391.4(3)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'X-seed 2.0'
_computing_publication_material  'X-seed 2.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.241
_diffrn_measured_fraction_theta_max 0.241
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            814
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disc
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.076
_refine_diff_density_min         -0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         240
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.196
_refine_ls_shift/su_mean         0.078
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                219
_reflns_number_total             240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            so5013.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               2104176
_cod_database_fobs_code          2104176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_refinement_flags
_atom_site_occupancy
O O1 0.1511(6) -0.1091(8) 0.0908(6) 0.032(2) Uani d . 1
H H1O 0.241(10) -0.046(19) 0.169(9) 0.062(18) Uiso d . 1
C C1 -0.0194(5) 0.0035(11) 0.0099(6) 0.023(4) Uani d . 1
H H1A 0.0539 0.0686 -0.0720 0.028 Uiso calc R 1
H H1B -0.0840 0.0789 0.0872 0.028 Uiso calc R 1
C C2 -0.2103(10) -0.1069(7) -0.0667(10) 0.030(2) Uani d . 1
H H2A -0.2759 -0.1761 0.0153 0.035 Uiso calc R 1
H H2B -0.1442 -0.1794 -0.1460 0.035 Uiso calc R 1
C C3 -0.3958(7) -0.0036(17) -0.1451(6) 0.036(6) Uani d . 1
H H3A -0.4628 0.0667 -0.0645 0.043 Uiso calc R 1
H H3B -0.3274 0.0683 -0.2239 0.043 Uiso calc R 1
N N1 -0.5746(7) -0.0984(9) -0.2224(6) 0.041(4) Uani d . 1
H H1N -0.507(7) -0.168(9) -0.290(6) 0.040(14) Uiso d . 1
H H2N -0.654(7) -0.147(8) -0.165(5) 0.035(12) Uiso d . 1
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
O1 0.034(3) 0.026(10) 0.035(2) -0.005(2) -0.015(2) 0.002(3)
N1 0.027(4) 0.069(17) 0.027(3) -0.008(3) -0.008(3) -0.005(4)
C1 0.021(4) 0.025(18) 0.024(3) -0.005(3) -0.014(3) 0.000(3)
C2 0.030(3) 0.032(9) 0.0266(13) -0.001(4) -0.0058(16) 0.003(6)
C3 0.040(6) 0.03(2) 0.034(4) 0.000(4) 0.009(4) 0.000(5)
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'
O O 0.0106 0.0060 '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
O1 C1 C2 107.4(4)
C3 C2 C1 111.2(4)
N1 C3 C2 114.1(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.492(11)
N1 C3 1.430(14)
C1 C2 1.548(9)
C2 C3 1.499(12)
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
O1 C1 C2 C3 177.5(4)
C1 C2 C3 N1 178.3(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8733
