#------------------------------------------------------------------------------ #$Date: 2017-10-13 06:28:26 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201972 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/41/2104163.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_2104163 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_paper_doi 10.1107/S010876810801793X _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 15.450(8) _cell_length_b 7.550(6) _cell_length_c 4.972(5) _cell_measurement_reflns_used 325 _cell_measurement_temperature 293 _cell_measurement_theta_max 21.31 _cell_measurement_theta_min 2.63 _cell_volume 580.0(8) _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 0.614 _diffrn_measured_fraction_theta_max 0.512 _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 0.1397 _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 281 _diffrn_reflns_theta_full 17.544 _diffrn_reflns_theta_max 23.315 _diffrn_reflns_theta_min 2.637 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.138 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.557 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SORTAV (Blessing) ; _exptl_crystal_colour ' colourless ' _exptl_crystal_density_diffrn 1.674 _exptl_crystal_density_meas ? _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 0.40 _refine_diff_density_min -0.39 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0206 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 271 _refine_ls_R_factor_all 0.1119 _refine_ls_R_factor_gt 0.0773 _refine_ls_shift/su_max 0.000028 _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) ] 0.622E-01 1.70 0.00 0.00 0.00 0.333 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1776 _refine_ls_wR_factor_gt 0.1639 _refine_ls_wR_factor_ref 0.1776 _reflns_number_gt 190 _reflns_number_total 271 _reflns_threshold_expression I>2.00u(I) _cod_data_source_file bm5054.cif _cod_data_source_block 2.7 _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_original_cell_volume 580.0(7) _cod_original_sg_symbol_H-M 'P 21 21 21 ' _cod_original_formula_sum ' C5 H10 N2 O3 ' _cod_database_code 2104163 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 0.4937(6) 0.6050(16) 0.735(3) 0.029(4) Uiso 1.0000 C C2 0.4085(6) 0.6870(13) 0.634(4) 0.032(4) Uiso 1.0000 C C3 0.3404(5) 0.5398(13) 0.629(4) 0.024(3) Uiso 1.0000 C C4 0.3647(6) 0.3874(13) 0.437(5) 0.030(3) Uiso 1.0000 C C5 0.2993(6) 0.2369(14) 0.458(3) 0.025(3) Uiso 1.0000 N N1 0.4205(5) 0.7699(13) 0.366(3) 0.030(3) Uiso 1.0000 N N2 0.3023(5) 0.1196(13) 0.254(3) 0.033(3) Uiso 1.0000 O O1 0.5533(4) 0.5850(10) 0.570(3) 0.037(3) Uiso 1.0000 O O2 0.2466(5) 0.2320(10) 0.647(3) 0.041(3) Uiso 1.0000 O O3 0.4944(5) 0.5602(11) 0.977(3) 0.037(3) Uiso 1.0000 H H10 0.3910 0.7849 0.7578 0.0382 Uiso 1.0000 H H2 0.3318 0.4945 0.8131 0.0263 Uiso 1.0000 H H3 0.2841 0.5949 0.5629 0.0263 Uiso 1.0000 H H8 0.4232 0.3430 0.4913 0.0349 Uiso 1.0000 H H6 0.3668 0.4331 0.2495 0.0349 Uiso 1.0000 H H5 0.3470 0.1340 0.1091 0.0405 Uiso 1.0000 H H4 0.2616 0.0175 0.2493 0.0405 Uiso 1.0000 H H9 0.4653 0.8639 0.3743 0.0367 Uiso 1.0000 H H1 0.4379 0.6773 0.2318 0.0367 Uiso 1.0000 H H7 0.3638 0.8237 0.3061 0.0367 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(11) yes C2 C1 O3 115.6(11) yes O1 C1 O3 126.6(11) yes C1 C2 C3 107.6(8) yes C1 C2 N1 110.9(10) yes C3 C2 N1 112.1(12) yes C1 C2 H10 109.133 no C3 C2 H10 111.217 no N1 C2 H10 105.935 no C2 C3 C4 112.6(9) yes C2 C3 H2 109.113 no C4 C3 H2 110.368 no C2 C3 H3 107.239 no C4 C3 H3 108.339 no H2 C3 H3 109.039 no C3 C4 C5 110.6(9) yes C3 C4 H8 107.673 no C5 C4 H8 109.345 no C3 C4 H6 109.185 no C5 C4 H6 110.200 no H8 C4 H6 109.810 no C4 C5 N2 114.4(11) yes C4 C5 O2 120.6(11) yes N2 C5 O2 124.9(10) yes C2 N1 H9 110.474 no C2 N1 H1 109.679 no H9 N1 H1 109.837 no C2 N1 H7 109.025 no H9 N1 H7 109.276 no H1 N1 H7 108.516 no C5 N2 H5 119.622 no C5 N2 H4 120.283 no H5 N2 H4 120.074 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.539(9) yes C1 O1 1.243(9) yes C1 O3 1.250(9) yes C2 C3 1.531(8) yes C2 N1 1.486(9) yes C2 H10 0.999 no C3 C4 1.541(9) yes C3 H2 0.987 no C3 H3 1.018 no C4 C5 1.525(8) yes C4 H8 1.000 no C4 H6 0.995 no C5 N2 1.348(9) yes C5 O2 1.243(9) yes N1 H9 0.993 no N1 H1 1.003 no N1 H7 1.009 no N2 H5 1.004 no N2 H4 0.995 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 5746