#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/41/2104161.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_2104161 loop_ _publ_author_name 'Lozano-Casal, P.' 'Allan, D. R.' 'Parsons, S.' _publ_section_title ; High-pressure structural study of L-\a-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa ; _journal_coeditor_code BM5054 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 466 _journal_page_last 475 _journal_volume 64 _journal_year 2008 _chemical_formula_moiety ' C5 H10 N2 O3 ' _chemical_formula_sum 'C5 H10 N2 O3' _chemical_formula_weight 146.15 _chemical_name_systematic ; ? ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method CRYSTALS_ver_12-03-99 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.879(6) _cell_length_b 7.705(3) _cell_length_c 5.084(2) _cell_measurement_reflns_used 347 _cell_measurement_temperature 293 _cell_measurement_theta_max 22.49 _cell_measurement_theta_min 2.57 _cell_volume 622.0(4) _computing_cell_refinement ; SAINT (Siemens ,1995) ; _computing_data_collection ; SMART (Siemens, 1993) ; _computing_data_reduction ; SAINT (Siemens ,1995) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.659 _diffrn_measured_fraction_theta_max 0.581 _diffrn_measurement_device_type ; Bruker SMART ; _diffrn_measurement_method '\f & \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1846 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 3 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_number 341 _diffrn_reflns_theta_full 17.665 _diffrn_reflns_theta_max 23.397 _diffrn_reflns_theta_min 2.565 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.129 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.487 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SORTAV (Blessing) ; _exptl_crystal_colour ' colourless ' _exptl_crystal_density_diffrn 1.561 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description ' block ' _exptl_crystal_F_000 312.000 _exptl_crystal_size_max 'not measured' _exptl_crystal_size_mid 'not measured' _exptl_crystal_size_min 'not measured' _refine_diff_density_max 0.71 _refine_diff_density_min -0.76 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0373 _refine_ls_hydrogen_treatment fixed _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 330 _refine_ls_R_factor_all 0.1827 _refine_ls_R_factor_gt 0.1147 _refine_ls_shift/su_max 0.000041 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method = SHELXL 97 (Sheldrick, 1997) W = q / [Sigma^2(F*)+(P(1)p)^2+P(2)p+P(4)+P(5)Sin(theta) ] 0.550E-01 5.43 0.00 0.00 0.00 0.333 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.2489 _refine_ls_wR_factor_gt 0.2115 _refine_ls_wR_factor_ref 0.2489 _reflns_number_gt 206 _reflns_number_total 330 _reflns_threshold_expression I>2.00u(I) _[local]_cod_data_source_file bm5054.cif _[local]_cod_data_source_block 0.8 _[local]_cod_cif_authors_sg_H-M 'P 21 21 21 ' _[local]_cod_chemical_formula_sum_orig ' C5 H10 N2 O3 ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 'Orthorhombic' changed to 'orthorhombic' 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_database_code 2104161 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 -x+1/2,-y,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_occupancy C C1 0.4945(7) 0.593(2) 0.730(4) 0.025(5) Uiso 1.0000 C C2 0.4114(7) 0.6734(16) 0.633(5) 0.026(5) Uiso 1.0000 C C3 0.3423(7) 0.5337(17) 0.619(6) 0.029(4) Uiso 1.0000 C C4 0.3646(8) 0.3792(16) 0.440(6) 0.028(4) Uiso 1.0000 C C5 0.2980(7) 0.2350(18) 0.454(4) 0.027(4) Uiso 1.0000 N N1 0.4219(6) 0.7551(16) 0.370(4) 0.025(3) Uiso 1.0000 N N2 0.3047(7) 0.1155(17) 0.260(4) 0.033(4) Uiso 1.0000 O O1 0.5514(6) 0.5689(13) 0.566(4) 0.035(3) Uiso 1.0000 O O2 0.2425(6) 0.2336(13) 0.628(4) 0.034(3) Uiso 1.0000 O O3 0.4918(6) 0.5443(14) 0.965(4) 0.030(3) Uiso 1.0000 H H10 0.3945 0.7654 0.7618 0.0316 Uiso 1.0000 H H2 0.3321 0.4888 0.8007 0.0344 Uiso 1.0000 H H3 0.2897 0.5889 0.5504 0.0344 Uiso 1.0000 H H8 0.4201 0.3306 0.4968 0.0341 Uiso 1.0000 H H6 0.3687 0.4211 0.2546 0.0341 Uiso 1.0000 H H5 0.3510 0.1248 0.1279 0.0397 Uiso 1.0000 H H4 0.2634 0.0178 0.2498 0.0397 Uiso 1.0000 H H9 0.4668 0.8460 0.3793 0.0303 Uiso 1.0000 H H1 0.4384 0.6645 0.2390 0.0303 Uiso 1.0000 H H7 0.3675 0.8098 0.3150 0.0303 Uiso 1.0000 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_IV_Table_2.2B 'H ' 0.0000 0.0000 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 International_Tables_Vol_IV_Table_2.2B 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 C2 C1 O1 117.8(14) yes C2 C1 O3 113.4(14) yes O1 C1 O3 128.3(14) yes C1 C2 C3 110.2(11) yes C1 C2 N1 111.3(13) yes C3 C2 N1 109.4(16) yes C1 C2 H10 107.791 no C3 C2 H10 109.652 no N1 C2 H10 108.499 no C2 C3 C4 114.0(13) yes C2 C3 H2 108.241 no C4 C3 H2 108.314 no C2 C3 H3 108.397 no C4 C3 H3 108.426 no H2 C3 H3 109.406 no C3 C4 C5 112.0(12) yes C3 C4 H8 108.835 no C5 C4 H8 108.859 no C3 C4 H6 108.759 no C5 C4 H6 108.819 no H8 C4 H6 109.514 no C4 C5 N2 113.8(13) yes C4 C5 O2 121.7(15) yes N2 C5 O2 124.4(12) yes C2 N1 H9 109.506 no C2 N1 H1 109.491 no H9 N1 H1 109.471 no C2 N1 H7 109.497 no H9 N1 H7 109.452 no H1 N1 H7 109.411 no C5 N2 H5 120.018 no C5 N2 H4 119.938 no H5 N2 H4 120.044 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.538(9) yes C1 O1 1.246(9) yes C1 O3 1.252(9) yes C2 C3 1.539(9) yes C2 N1 1.490(10) yes C2 H10 1.000 no C3 C4 1.540(10) yes C3 H2 1.001 no C3 H3 0.999 no C4 C5 1.536(9) yes C4 H8 1.000 no C4 H6 1.000 no C5 N2 1.353(9) yes C5 O2 1.247(9) yes N1 H9 1.000 no N1 H1 1.000 no N1 H7 1.001 no N2 H5 0.999 no N2 H4 1.000 no