#------------------------------------------------------------------------------ #$Date: 2017-10-13 07:28:26 +0200 (Fri, 13 Oct 2017) $ #$Revision: 201972 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/04/2100434.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_2100434 loop_ _publ_author_name 'Moggach, Stephen A.' 'Allan, David R.' 'Parsons, Simon' 'Sawyer, Lindsay' _publ_contact_author_name 'Stephen A. Moggach' _publ_section_title ; Effect of pressure on the crystal structure of \a-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure ; _journal_coeditor_code GP5004 _journal_date_accepted 2005-12-15 _journal_date_recd_electronic 2005-11-14 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 310 _journal_page_last 320 _journal_paper_category FA _journal_paper_doi 10.1107/S0108768105042072 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C4 H8 N2 O3' _chemical_formula_sum 'C4 H8 N2 O3' _chemical_formula_weight 132.12 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary 'Kvick et al., (1979) ' _audit_creation_method CRYSTALS_ver_12.82 _cell_angle_alpha 90 _cell_angle_beta 107.596(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.1233(18) _cell_length_b 9.554(2) _cell_length_c 7.8224(17) _cell_measurement_reflns_used 1501 _cell_measurement_temperature 293 _cell_measurement_theta_max 56 _cell_measurement_theta_min 5 _cell_volume 578.7(2) _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 0.998 _diffrn_measured_fraction_theta_max 0.932 _diffrn_measurement_device_type 'Bruker APEX' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3696 _diffrn_reflns_theta_full 26.662 _diffrn_reflns_theta_max 28.669 _diffrn_reflns_theta_min 2.630 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.130 _exptl_absorpt_correction_T_max 0.98 _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.516 _exptl_crystal_description block _exptl_crystal_F_000 280 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.28 _refine_diff_density_min -0.35 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0108 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 1385 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0570 _refine_ls_R_factor_gt 0.0488 _refine_ls_shift/su_max 0.000206 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 0.11P] where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1399 _refine_ls_wR_factor_gt 0.1357 _refine_ls_wR_factor_ref 0.1399 _reflns_number_gt 1164 _reflns_number_total 1390 _reflns_threshold_expression I>2.00u(I) _cod_data_source_file gp5004.cif _cod_data_source_block glyg00 _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_sg_symbol_H-M 'P 1 21/c 1 ' _cod_database_code 2100434 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_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 C2 0.51455(19) 0.32926(16) 0.2567(2) 0.0224 Uani 1.0000 N N2 0.38281(17) 0.40729(13) 0.16383(18) 0.0257 Uani 1.0000 C C3 0.2336(2) 0.34438(17) 0.0343(2) 0.0315 Uani 1.0000 C C4 0.13810(19) 0.44681(17) -0.11059(19) 0.0226 Uani 1.0000 O O2 0.17806(16) 0.57319(12) -0.09166(15) 0.0307 Uani 1.0000 O O3 0.02560(18) 0.39389(16) -0.23924(17) 0.0439 Uani 1.0000 C C1 0.6569(2) 0.40541(16) 0.3969(2) 0.0244 Uani 1.0000 N N1 0.82202(16) 0.33096(13) 0.42373(17) 0.0233 Uani 1.0000 O O1 0.52170(16) 0.20188(12) 0.23929(17) 0.0352 Uani 1.0000 H H2 0.9065 0.3761 0.5069 0.0259 Uiso 1.0000 H H1 0.8476 0.3283 0.3196 0.0259 Uiso 1.0000 H H3 0.8126 0.2431 0.4611 0.0259 Uiso 1.0000 H H4 0.6673 0.5031 0.3554 0.0274 Uiso 1.0000 H H5 0.6284 0.4083 0.5126 0.0274 Uiso 1.0000 H H6 0.3858 0.5005 0.1812 0.0276 Uiso 1.0000 H H7 0.2735 0.2634 -0.0240 0.0332 Uiso 1.0000 H H8 0.1524 0.3103 0.0990 0.0332 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 C2 0.0237(7) 0.0195(7) 0.0207(7) -0.0007(5) 0.0016(6) 0.0019(5) N2 0.0248(7) 0.0171(6) 0.0271(7) 0.0004(5) -0.0044(5) -0.0007(5) C3 0.0276(8) 0.0222(8) 0.0333(9) -0.0048(6) -0.0080(6) 0.0035(6) C4 0.0230(7) 0.0248(7) 0.0179(7) 0.0009(5) 0.0030(5) -0.0012(5) O2 0.0412(7) 0.0229(6) 0.0232(6) 0.0017(5) 0.0028(5) 0.0014(4) O3 0.0439(8) 0.0443(8) 0.0284(7) -0.0070(6) -0.0115(6) -0.0041(5) C1 0.0254(7) 0.0221(7) 0.0211(7) 0.0025(5) 0.0001(6) -0.0023(5) N1 0.0222(6) 0.0214(6) 0.0210(6) -0.0005(5) -0.0015(5) 0.0013(5) O1 0.0340(7) 0.0177(6) 0.0418(7) 0.0017(4) -0.0066(5) 0.0006(5) 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 N2 C2 C1 116.03(13) yes N2 C2 O1 123.62(14) yes C1 C2 O1 120.28(13) yes C2 N2 C3 120.93(13) yes C2 N2 H6 119.5 no C3 N2 H6 119.5 no N2 C3 C4 112.54(13) yes N2 C3 H7 108.7 no C4 C3 H7 108.7 no N2 C3 H8 108.7 no C4 C3 H8 108.7 no H7 C3 H8 109.5 no C3 C4 O2 118.59(13) yes C3 C4 O3 115.21(14) yes O2 C4 O3 126.20(15) yes C2 C1 N1 109.45(12) yes C2 C1 H4 109.5 no N1 C1 H4 109.5 no C2 C1 H5 109.5 no N1 C1 H5 109.5 no H4 C1 H5 109.5 no C1 N1 H2 109.5 no C1 N1 H1 109.5 no H2 N1 H1 109.5 no C1 N1 H3 109.5 no H2 N1 H3 109.5 no H1 N1 H3 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C2 N2 1.3263(19) yes C2 C1 1.517(2) yes C2 O1 1.2280(19) yes N2 C3 1.4540(19) yes N2 H6 0.900 no C3 C4 1.521(2) yes C3 H7 1.000 no C3 H8 1.000 no C4 O2 1.2474(19) yes C4 O3 1.2440(19) yes C1 N1 1.4763(19) yes C1 H4 1.000 no C1 H5 1.000 no N1 H2 0.900 no N1 H1 0.900 no N1 H3 0.900 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 10690