#------------------------------------------------------------------------------ #$Date: 2012-03-31 00:54:29 +0300 (Sat, 31 Mar 2012) $ #$Revision: 50085 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/49/4504972.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4504972 loop_ _publ_author_name 'Dawson, Alice' 'Allan, David R.' 'Belmonte, Scott A.' 'Clark, Stewart J.' 'David, William I. F.' 'McGregor, Pamela A.' 'Parsons, Simon' 'Pulham, Colin R.' 'Sawyer, Lindsay' _publ_section_title ; Effect of High Pressure on the Crystal Structures of Polymorphs of Glycine ; _journal_issue 4 _journal_name_full 'Crystal Growth & Design' _journal_page_first 1415 _journal_volume 5 _journal_year 2005 _chemical_absolute_configuration unk _chemical_formula_moiety 'C2 H5 N1 O2' _chemical_formula_sum 'C2 H5 N O2' _chemical_formula_weight 75.07 _chemical_name_systematic 'Gamma Glycine' _space_group_IT_number 144 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall 'P 31' _symmetry_space_group_name_H-M 'P 31' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary 'From CSD refcode GLYCIN33' _audit_creation_date 04-06-09 _audit_creation_method CRYSTALS_ver_12.24 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 6.8617(4) _cell_length_b 6.8617(4) _cell_length_c 5.4282(6) _cell_measurement_reflns_used 350 _cell_measurement_temperature 293 _cell_measurement_theta_max 23 _cell_measurement_theta_min 5 _cell_volume 221.33(3) _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)' _diffrn_ambient_pressure 0 _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.804 _diffrn_measured_fraction_theta_max 0.621 _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 562 _diffrn_reflns_theta_full 17.347 _diffrn_reflns_theta_max 23.129 _diffrn_reflns_theta_min 5.087 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.150 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.706 _exptl_absorpt_correction_type 'Empirical and multi-scan ' _exptl_absorpt_process_details 'SHADE (Parsons, 2004), SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.689 _exptl_crystal_description block _exptl_crystal_F_000 120 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.36 _refine_diff_density_min -0.36 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.1510 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 22 _refine_ls_number_reflns 125 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0993 _refine_ls_R_factor_gt 0.0895 _refine_ls_shift/su_max 0.000033 _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 2.40 0.00 0.00 0.00 0.333 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1820 _refine_ls_wR_factor_gt 0.1733 _refine_ls_wR_factor_ref 0.1820 _reflns_limit_h_max 2 _reflns_limit_h_min -5 _reflns_limit_k_max 7 _reflns_limit_k_min 0 _reflns_limit_l_max 6 _reflns_limit_l_min 0 _reflns_number_gt 115 _reflns_number_total 105 _reflns_threshold_expression I>2.00u(I) _oxford_diffrn_Wilson_B_factor 0.82 _oxford_diffrn_Wilson_scale 2.38 _oxford_refine_ls_scale 0.788(18) _oxford_structure_analysis_title 'Gamma glycine at 1.3 GPa' _[local]_cod_data_source_file cg049716msi20050403_032703.cif _[local]_cod_data_source_block gagly13 _[local]_cod_cif_authors_sg_H-M 'P 31 ' _[local]_cod_chemical_formula_sum_orig 'C2 H5 N1 O2' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 4504972 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z+1/3 -x+y,-x,z+2/3 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn O1 O 1.002(3) 0.548(2) 1.0215(15) 0.040(4) 1.0000 Uiso D O2 O 0.992(2) 0.2199(19) 0.9781(14) 0.026(3) 1.0000 Uiso D C1 C 0.995(3) 0.392(2) 0.8947(8) 0.016(4) 1.0000 Uiso D C2 C 1.019(4) 0.427(2) 0.6171(13) 0.031(6) 1.0000 Uiso D N1 N 0.976(3) 0.220(2) 0.4872(17) 0.029(4) 1.0000 Uiso D H2 H 1.1704 0.5457 0.5794 0.0467 1.0000 Uiso . H1 H 0.9116 0.4694 0.5602 0.0467 1.0000 Uiso . H3 H 0.9912 0.2453 0.3259 0.0439 1.0000 Uiso . H5 H 1.0746 0.1798 0.5380 0.0439 1.0000 Uiso . H4 H 0.8371 0.1099 0.5203 0.0439 1.0000 Uiso . loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 '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 O2 C1 O1 125.5(4) yes O2 C1 C2 117.0(4) yes O1 C1 C2 117.1(4) yes C1 C2 N1 111.7(4) yes C1 C2 H2 109.080 no N1 C2 H2 108.976 no C1 C2 H1 108.912 no N1 C2 H1 108.720 no H1 C2 H2 109.445 no C2 N1 H3 109.586 no C2 N1 H5 109.272 no H3 N1 H5 109.422 no C2 N1 H4 109.541 no H3 N1 H4 109.667 no H4 N1 H5 109.338 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 1.253(8) yes O2 C1 1.253(8) yes C1 C2 1.521(8) yes C2 N1 1.475(9) yes C2 H2 0.969 no C2 H1 0.971 no N1 H3 0.888 no N1 H5 0.892 no N1 H4 0.889 no loop_ _oxford_twin_element_scale_factors 0.81(2) 0.19(2)