#------------------------------------------------------------------------------ #$Date: 2008-04-03 13:11:48 +0300 (Thu, 03 Apr 2008) $ #$Revision: 326 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2208367.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_2208367 loop_ _publ_author_name 'Allan, D. R.' _publ_section_title ; Cylopentylamine monohydrate ; _journal_coeditor_code JH6043 _journal_issue 3 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o1064 _journal_page_last o1066 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac 'C5 H11 N, H2 O' _chemical_formula_moiety 'C5 H11 N, H2 O' _chemical_formula_sum 'C5 H13 N O' _chemical_formula_weight 103.16 _chemical_name_systematic ; Cylopentylamine monohydrate ; _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 102.614(17) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.969(4) _cell_length_b 4.7125(13) _cell_length_c 11.005(3) _cell_measurement_reflns_used 445 _cell_measurement_temperature 205 _cell_measurement_theta_max 43 _cell_measurement_theta_min 8 _cell_volume 656.4(3) _computing_cell_refinement SAINT _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction 'SAINT (Bruker, 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS and PLATON (Spek, 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 205 _diffrn_measured_fraction_theta_full 0.973 _diffrn_measured_fraction_theta_max 0.919 _diffrn_measurement_device_type 'Bruker SMART' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator 'curved silicon' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.68130 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 5211 _diffrn_reflns_theta_full 25.541 _diffrn_reflns_theta_max 27.463 _diffrn_reflns_theta_min 4.251 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.35 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.044 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 232 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad 0.10 _refine_diff_density_max 0.25 _refine_diff_density_min -0.16 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.1305 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 76 _refine_ls_number_reflns 875 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.1101 _refine_ls_R_factor_gt 0.0558 _refine_ls_shift/su_max 0.000506 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Modified Chebychev polynomial (Watkin, 1994; Prince, 1982) with the coefficients 2.88, -1.06, 1.90 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0628 _refine_ls_wR_factor_gt 0.0540 _refine_ls_wR_factor_ref 0.0540 _reflns_number_gt 875 _reflns_number_total 1573 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file jh6043.cif loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4' 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_occupancy O O1 1.01039(11) 0.1644(3) 0.82203(12) 0.0497 Uani 1.0000 N N1 0.87797(12) 0.2930(4) 0.98670(14) 0.0473 Uani 1.0000 C C2 0.76853(14) 0.3412(4) 0.92430(17) 0.0473 Uani 1.0000 C C3 0.75593(15) 0.5310(5) 0.81296(17) 0.0552 Uani 1.0000 C C6 0.69733(15) 0.4823(6) 1.00014(19) 0.0638 Uani 1.0000 C C4 0.63976(15) 0.6122(6) 0.78280(19) 0.0630 Uani 1.0000 C C5 0.60449(16) 0.5968(6) 0.9053(2) 0.0678 Uani 1.0000 H H21 0.7390 0.1534 0.8947 0.0574 Uiso 1.0000 H H32 0.7998 0.7044 0.8354 0.0677 Uiso 1.0000 H H31 0.7771 0.4371 0.7433 0.0675 Uiso 1.0000 H H62 0.7337 0.6375 1.0504 0.0798 Uiso 1.0000 H H61 0.6744 0.3489 1.0547 0.0796 Uiso 1.0000 H H42 0.6295 0.8019 0.7461 0.0731 Uiso 1.0000 H H41 0.5999 0.4774 0.7238 0.0730 Uiso 1.0000 H H52 0.5840 0.7785 0.9321 0.0824 Uiso 1.0000 H H51 0.5454 0.4708 0.9009 0.0827 Uiso 1.0000 H H1 0.9678(15) 0.188(5) 0.8667(18) 0.0777 Uiso 1.0000 H H12 0.9016(16) 0.454(3) 1.0256(19) 0.0630 Uiso 1.0000 H H2 1.0062(19) 0.311(3) 0.7810(19) 0.0780 Uiso 1.0000 H H11 0.8823(17) 0.155(4) 1.0422(16) 0.0627 Uiso 1.0000 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 0.0579(8) 0.0455(8) 0.0482(8) 0.0092(7) 0.0172(6) 0.0043(6) N1 0.0446(9) 0.0530(11) 0.0420(8) 0.0072(8) 0.0044(7) 0.0023(8) C2 0.0442(10) 0.0479(11) 0.0474(10) 0.0012(9) 0.0046(8) -0.0010(9) C3 0.0486(10) 0.0762(15) 0.0403(10) 0.0097(11) 0.0089(8) 0.0055(10) C6 0.0542(12) 0.0909(17) 0.0500(11) 0.0145(12) 0.0194(9) 0.0110(12) C4 0.0465(11) 0.0831(17) 0.0536(12) 0.0070(11) -0.0021(9) 0.0056(11) C5 0.0438(11) 0.0847(17) 0.0756(15) 0.0073(11) 0.0148(10) 0.0102(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 H1 0.823(9) no O1 H2 0.822(9) no N1 C2 1.453(2) no N1 H12 0.894(9) no N1 H11 0.887(9) no C2 C3 1.497(3) no C2 C6 1.526(3) no C2 H21 0.991 no C3 C4 1.519(3) no C3 H32 0.995 no C3 H31 0.975 no C6 C5 1.510(3) no C6 H62 0.975 no C6 H61 0.960 no C4 C5 1.517(3) no C4 H42 0.978 no C4 H41 0.973 no C5 H52 0.961 no C5 H51 0.962 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag H1 O1 H2 103.9(9) no C2 N1 H12 106.9(14) no C2 N1 H11 110.4(14) no H12 N1 H11 109.4(19) no N1 C2 C3 113.65(16) no N1 C2 C6 117.06(16) no C3 C2 C6 102.50(17) no N1 C2 H21 106.4 no C3 C2 H21 107.4 no C6 C2 H21 109.4 no C2 C3 C4 104.77(17) no C2 C3 H32 109.5 no C4 C3 H32 109.5 no C2 C3 H31 111.9 no C4 C3 H31 112.3 no H32 C3 H31 108.9 no C2 C6 C5 105.32(17) no C2 C6 H62 111.3 no C5 C6 H62 109.7 no C2 C6 H61 111.4 no C5 C6 H61 110.9 no H62 C6 H61 108.3 no C3 C4 C5 105.72(16) no C3 C4 H42 111.0 no C5 C4 H42 111.8 no C3 C4 H41 109.8 no C5 C4 H41 110.0 no H42 C4 H41 108.4 no C4 C5 C6 106.34(16) no C4 C5 H52 112.7 no C6 C5 H52 109.8 no C4 C5 H51 112.1 no C6 C5 H51 108.7 no H52 C5 H51 107.2 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H1 N1 . 0.823(9) 2.005(11) 2.821(2) 172(2) yes O1 H2 O1 3_756 0.822(9) 1.998(10) 2.8200(10) 178(3) yes N1 H11 O1 2_757 0.887(9) 2.349(14) 3.137(2) 148(2) yes N1 H12 O1 2_767 0.894(9) 2.551(10) 3.426(2) 166(2) yes