Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules
Gajda, Roman; Katrusiak, Andrzej; Acta Crystallographica Section B 64 (2008) 476–482; doi:10.1107/S0108768108012779

data_2104176
_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 \k geometry'
_diffrn_measurement_method       '\w 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, Pozna\'n.
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/[\s^2^(Fo^2^)+(0.0671P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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