#------------------------------------------------------------------------------ #$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/41/2104175.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_2104175 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 91.99(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.853(5) _cell_length_b 8.123(10) _cell_length_c 8.428(3) _cell_measurement_reflns_used 1109 _cell_measurement_temperature 296 _cell_measurement_theta_max 24.95 _cell_measurement_theta_min 4.29 _cell_volume 400.5(6) _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 0.494 _diffrn_measured_fraction_theta_max 0.494 _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 0.0657 _diffrn_reflns_av_sigmaI/netI 0.0387 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1199 _diffrn_reflns_theta_full 24.95 _diffrn_reflns_theta_max 24.95 _diffrn_reflns_theta_min 4.29 _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_T_max 0.86 _exptl_absorpt_correction_T_min 0.43 _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 1.246 _exptl_crystal_density_method 'not measured' _exptl_crystal_description disc _exptl_crystal_F_000 168 _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.24 _refine_diff_density_max 0.082 _refine_diff_density_min -0.091 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -4(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 58 _refine_ls_number_reflns 334 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.087 _refine_ls_R_factor_all 0.0493 _refine_ls_R_factor_gt 0.0439 _refine_ls_shift/su_max 0.429 _refine_ls_shift/su_mean 0.108 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1157 _refine_ls_wR_factor_ref 0.1217 _reflns_number_gt 284 _reflns_number_total 334 _reflns_threshold_expression >2sigma(I) _cod_data_source_file so5013.cif _cod_data_source_block 2 _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_cell_volume 400.4(6) _cod_original_sg_symbol_H-M Cc _cod_database_code 2104175 _cod_database_fobs_code 2104175 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 0.1729(5) -0.1063(10) 0.0776(5) 0.042(2) Uani d . 1 H H1O 0.299(9) -0.044(12) 0.134(5) 0.044(14) Uiso d . 1 C C1 0.0046(7) -0.0053(12) -0.0015(7) 0.031(3) Uani d . 1 H H1A 0.0760 0.0586 -0.0834 0.037 Uiso calc R 1 H H1B -0.0583 0.0710 0.0741 0.037 Uiso calc R 1 C C2 -0.1860(10) -0.1079(6) -0.0754(10) 0.033(2) Uani d . 1 H H2A -0.2560 -0.1734 0.0060 0.040 Uiso calc R 1 H H2B -0.1241 -0.1824 -0.1529 0.040 Uiso calc R 1 C C3 -0.3706(8) 0.0046(14) -0.1581(7) 0.039(3) Uani d . 1 H H3A -0.4379 0.0760 -0.0801 0.047 Uiso calc R 1 H H3B -0.3003 0.0732 -0.2370 0.047 Uiso calc R 1 N N1 -0.5514(7) -0.1001(13) -0.2356(5) 0.046(3) Uani d . 1 H H1N -0.487(6) -0.168(9) -0.296(5) 0.038(16) Uiso d . 1 H H2N -0.637(8) -0.143(10) -0.176(6) 0.052(15) 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 C2 0.0333(19) 0.038(7) 0.0273(13) -0.001(4) -0.0030(12) -0.002(6) O1 0.040(2) 0.037(8) 0.048(2) 0.003(2) -0.0152(18) 0.002(4) N1 0.030(3) 0.078(10) 0.029(2) 0.005(3) -0.011(2) -0.008(4) C3 0.035(3) 0.056(12) 0.027(2) 0.016(3) -0.009(2) -0.013(5) C1 0.036(3) 0.022(12) 0.034(3) 0.007(3) -0.001(2) -0.008(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 C1 C2 C3 110.6(4) N1 C3 C2 109.4(8) O1 C1 C2 111.3(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C2 C1 1.510(10) C2 C3 1.560(11) O1 C1 1.429(10) N1 C3 1.490(13) 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 C1 C2 C3 N1 177.7(4) C3 C2 C1 O1 178.8(4)