#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/41/2104160.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_2104160 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 _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_12.39 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.992(2) _cell_length_b 7.7558(12) _cell_length_c 5.0941(9) _cell_measurement_reflns_used 551 _cell_measurement_temperature 293 _cell_measurement_theta_max 23.23 _cell_measurement_theta_min 2.55 _cell_volume 631.83(17) _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 (Betteridge et al 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al 2003)' _computing_structure_solution 'SIR92 (Altomare et al, 1994)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.639 _diffrn_measured_fraction_theta_max 0.569 _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 0.2243 _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 2 _diffrn_reflns_limit_l_min -2 _diffrn_reflns_number 336 _diffrn_reflns_theta_full 17.446 _diffrn_reflns_theta_max 23.261 _diffrn_reflns_theta_min 2.547 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.127 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.506 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SORTAV (Blessing)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.536 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 312 _refine_diff_density_max 1.01 _refine_diff_density_min -0.76 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.1595 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 267 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.1843 _refine_ls_R_factor_gt 0.1483 _refine_ls_shift/su_max 0.000024 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^ Method = SHELXL 97 (Sheldrick, 1997) W = 1. / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ] P(i) are: 0.00 11.6 0.00 0.00 0.00 0.333 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.2840 _refine_ls_wR_factor_gt 0.2568 _refine_ls_wR_factor_ref 0.2840 _reflns_number_gt 205 _reflns_number_total 324 _reflns_threshold_expression I>2.00u(I) _[local]_cod_data_source_file bm5054.cif _[local]_cod_data_source_block 0.1 _[local]_cod_cif_authors_sg_H-M 'P 21 21 21 ' _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 2104160 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 0.4926(9) 0.586(3) 0.729(5) 0.018(7) Uiso 1.0000 C C2 0.4111(9) 0.667(2) 0.628(6) 0.015(6) Uiso 1.0000 C C3 0.3440(11) 0.525(2) 0.630(9) 0.030(7) Uiso 1.0000 C C4 0.3654(11) 0.376(2) 0.441(9) 0.028(6) Uiso 1.0000 C C5 0.2979(11) 0.234(2) 0.446(5) 0.026(7) Uiso 1.0000 N N1 0.4244(9) 0.749(2) 0.368(6) 0.020(5) Uiso 1.0000 N N2 0.3051(11) 0.117(2) 0.251(6) 0.034(6) Uiso 1.0000 O O1 0.5492(8) 0.5668(19) 0.563(5) 0.031(5) Uiso 1.0000 O O2 0.2407(8) 0.2361(18) 0.612(5) 0.031(5) Uiso 1.0000 O O3 0.4924(8) 0.541(2) 0.965(5) 0.025(5) Uiso 1.0000 H H10 0.3914 0.7632 0.7434 0.0183 Uiso 1.0000 H H2 0.3391 0.4779 0.8119 0.0364 Uiso 1.0000 H H3 0.2893 0.5764 0.5756 0.0364 Uiso 1.0000 H H8 0.4201 0.3241 0.4950 0.0332 Uiso 1.0000 H H6 0.3701 0.4224 0.2588 0.0332 Uiso 1.0000 H H5 0.3530 0.1239 0.1251 0.0410 Uiso 1.0000 H H4 0.2627 0.0229 0.2331 0.0410 Uiso 1.0000 H H9 0.4687 0.8399 0.3830 0.0242 Uiso 1.0000 H H1 0.4424 0.6601 0.2380 0.0242 Uiso 1.0000 H H7 0.3710 0.8036 0.3072 0.0242 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 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_ _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 115.9(18) yes C2 C1 O3 115.7(19) yes O1 C1 O3 128.3(19) yes C1 C2 C3 107.2(14) yes C1 C2 N1 110.7(18) yes C3 C2 N1 114(2) yes C1 C2 H10 112.008 no C3 C2 H10 108.146 no N1 C2 H10 104.459 no C2 C3 C4 112.3(18) yes C2 C3 H2 108.754 no C4 C3 H2 108.765 no C2 C3 H3 108.757 no C4 C3 H3 108.765 no H2 C3 H3 109.462 no C3 C4 C5 111.7(17) yes C3 C4 H8 108.894 no C5 C4 H8 108.904 no C3 C4 H6 108.896 no C5 C4 H6 108.909 no H8 C4 H6 109.470 no C4 C5 N2 114.(2) yes C4 C5 O2 121.(2) yes N2 C5 O2 124.7(17) yes C2 N1 H9 109.470 no C2 N1 H1 109.467 no H9 N1 H1 109.480 no C2 N1 H7 109.463 no H9 N1 H7 109.474 no H1 N1 H7 109.473 no C5 N2 H5 120.002 no C5 N2 H4 120.000 no H5 N2 H4 119.998 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 1.249(10) yes C2 C3 1.539(9) yes C2 N1 1.487(10) yes C2 H10 1.000 no C3 C4 1.542(10) yes C3 H2 1.000 no C3 H3 1.000 no C4 C5 1.540(9) yes C4 H8 1.000 no C4 H6 1.000 no C5 N2 1.350(10) yes C5 O2 1.246(10) yes N1 H9 1.000 no N1 H1 1.000 no N1 H7 1.000 no N2 H5 1.000 no N2 H4 1.000 no _journal_paper_doi 10.1107/S010876810801793X