#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100238.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_2100238 loop_ _publ_author_name 'Moggach, Stephen A.' 'Allan, David R.' 'Morrison, Carole A.' 'Parsons, Simon' 'Sawyer, Lindsay' _publ_section_title ; Effect of pressure on the crystal structure of L-serine-I and the crystal structure of L-serine-II at 5.4GPa ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 58 _journal_page_last 68 _journal_volume 61 _journal_year 2005 _chemical_formula_moiety 'C3 H7 N1 O3' _chemical_formula_sum 'C3 H7 N O3' _chemical_formula_weight 105.09 _chemical_name_systematic L-Serine _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_12.24 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.4365(10) _cell_length_b 8.9506(19) _cell_length_c 5.5512(6) _cell_measurement_reflns_used 270 _cell_measurement_temperature 293 _cell_measurement_theta_max 46 _cell_measurement_theta_min 9 _cell_volume 419.18(11) _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 'USER DEFINED STRUCTURE SOLUTION' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.430 _diffrn_measured_fraction_theta_max 0.368 _diffrn_measurement_device_type 'Bruker SMART' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.127 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1006 _diffrn_reflns_theta_full 17.460 _diffrn_reflns_theta_max 23.280 _diffrn_reflns_theta_min 4.320 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.149 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.551719 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.665 _exptl_crystal_description block _exptl_crystal_F_000 224 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.37 _refine_diff_density_min -0.27 _refine_ls_extinction_coef 3E1(2) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _refine_ls_goodness_of_fit_ref 1.1438 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 33 _refine_ls_number_reflns 135 _refine_ls_number_restraints 28 _refine_ls_R_factor_all 0.1063 _refine_ls_R_factor_gt 0.0733 _refine_ls_shift/su_max 0.000008 _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^2^)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ] P(i) are: 0.291E-01 2.72 0.00 0.00 0.00 0.333 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1641 _refine_ls_wR_factor_gt 0.1494 _refine_ls_wR_factor_ref 0.1641 _reflns_number_gt 100 _reflns_number_total 146 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ws5017.cif _[local]_cod_data_source_block ser114 _[local]_cod_cif_authors_sg_H-M 'P 21 21 21 ' _[local]_cod_chemical_formula_sum_orig 'C3 H7 N1 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 2100238 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_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 _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 0.1103(13) 0.196(3) -0.1428(13) 0.033(2) Uiso 1.0000 . . C C2 0.0759(10) 0.246(2) 0.1144(14) 0.033(2) Uiso 1.0000 . . C C3 0.0724(10) 0.414(2) 0.135(2) 0.034(2) Uiso 1.0000 . . C N1 0.1967(11) 0.184(3) 0.2815(17) 0.033(2) Uiso 1.0000 . . N O1 0.2262(11) 0.115(2) -0.1787(15) 0.034(2) Uiso 1.0000 . . O O2 0.0192(10) 0.245(3) -0.3007(15) 0.034(2) Uiso 1.0000 . . O O3 0.2244(10) 0.476(2) 0.0760(18) 0.036(2) Uiso 1.0000 . . O H7 0.279(10) 0.48(2) 0.211(9) 0.0433 Uiso 1.0000 . . H H1 -0.0302 0.2067 0.1626 0.0389 Uiso 1.0000 . . H H2 0.0437 0.4431 0.3030 0.0402 Uiso 1.0000 . . H H3 -0.0087 0.4550 0.0204 0.0402 Uiso 1.0000 . . H H6 0.1984 0.0841 0.2689 0.0388 Uiso 1.0000 . . H H4 0.2928 0.2212 0.2432 0.0388 Uiso 1.0000 . . H H5 0.1724 0.2103 0.4338 0.0388 Uiso 1.0000 . . H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . . 1.525(8) yes C1 O1 . . 1.235(8) yes C1 O2 . . 1.246(8) yes C2 C3 . . 1.510(9) yes C2 N1 . . 1.485(8) yes C2 H1 . . 0.998 no C3 O3 . . 1.436(8) yes C3 H2 . . 0.999 no C3 H3 . . 1.002 no N1 H6 . . 0.896 no N1 H4 . . 0.902 no N1 H5 . . 0.901 no O3 H7 . . 0.881(9) no 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 118.4(6) yes C2 C1 O2 116.0(6) yes O1 C1 O2 125.7(6) yes C1 C2 C3 111.5(8) yes C1 C2 N1 110.1(6) yes C3 C2 N1 109.8(8) yes C1 C2 H1 108.565 no C3 C2 H1 108.240 no N1 C2 H1 108.482 no C2 C3 O3 110.6(8) yes C2 C3 H2 109.452 no O3 C3 H2 109.102 no C2 C3 H3 109.306 no O3 C3 H3 108.932 no H2 C3 H3 109.385 no C2 N1 H6 109.552 no C2 N1 H4 109.379 no H6 N1 H4 109.604 no C2 N1 H5 109.405 no H6 N1 H5 109.725 no H4 N1 H5 109.162 no C3 O3 H7 106.1(9) no _cod_database_fobs_code 2100238 _journal_paper_doi 10.1107/S0108768104031787