#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100237.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_2100237 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_paper_doi 10.1107/S0108768104031787 _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 8.5213(13) _cell_length_b 9.172(2) _cell_length_c 5.5847(8) _cell_measurement_reflns_used 246 _cell_measurement_temperature 293 _cell_measurement_theta_max 46 _cell_measurement_theta_min 9 _cell_volume 436.49(13) _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 0.434 _diffrn_measured_fraction_theta_max 0.369 _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 0.138 _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 1169 _diffrn_reflns_theta_full 17.805 _diffrn_reflns_theta_max 23.123 _diffrn_reflns_theta_min 4.272 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.143 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.694852 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.599 _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 0.30 _refine_diff_density_min -0.23 _refine_ls_extinction_coef 6E1(5) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _refine_ls_goodness_of_fit_ref 1.0678 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 33 _refine_ls_number_reflns 140 _refine_ls_number_restraints 28 _refine_ls_R_factor_all 0.1098 _refine_ls_R_factor_gt 0.0827 _refine_ls_shift/su_max 0.000013 _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: 0.909E-01 2.37 0.00 0.00 0.00 0.333 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.2137 _refine_ls_wR_factor_gt 0.1949 _refine_ls_wR_factor_ref 0.2137 _reflns_number_gt 93 _reflns_number_total 151 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ws5017.cif _cod_data_source_block ser103 _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 436.47(15) _cod_original_sg_symbol_H-M 'P 21 21 21 ' _cod_original_formula_sum 'C3 H7 N1 O3' _cod_database_code 2100237 _cod_database_fobs_code 2100237 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 0.1122(15) 0.195(2) -0.1399(14) 0.038(2) Uiso 1.0000 . . C C2 0.0795(11) 0.243(2) 0.1165(15) 0.038(2) Uiso 1.0000 . . C C3 0.0764(11) 0.407(2) 0.138(2) 0.039(3) Uiso 1.0000 . . C N1 0.2010(12) 0.184(3) 0.2804(17) 0.037(3) Uiso 1.0000 . . N O1 0.2254(12) 0.114(2) -0.1768(16) 0.039(3) Uiso 1.0000 . . O O2 0.0237(10) 0.246(3) -0.2964(16) 0.039(3) Uiso 1.0000 . . O O3 0.2262(11) 0.468(2) 0.076(2) 0.042(3) Uiso 1.0000 . . O H7 0.260(13) 0.51(2) 0.205(15) 0.0500 Uiso 1.0000 . . H H1 -0.0249 0.2028 0.1655 0.0461 Uiso 1.0000 . . H H2 0.0486 0.4329 0.3064 0.0476 Uiso 1.0000 . . H H3 -0.0044 0.4460 0.0263 0.0476 Uiso 1.0000 . . H H6 0.2033 0.0848 0.2676 0.0453 Uiso 1.0000 . . H H4 0.2953 0.2194 0.2406 0.0453 Uiso 1.0000 . . H H5 0.1775 0.2077 0.4319 0.0453 Uiso 1.0000 . . H 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 118.3(6) yes C2 C1 O2 116.1(6) yes O1 C1 O2 125.6(6) yes C1 C2 C3 111.5(8) yes C1 C2 N1 110.2(6) yes C3 C2 N1 109.3(8) yes C1 C2 H1 108.126 no C3 C2 H1 109.411 no N1 C2 H1 108.268 no C2 C3 O3 110.6(8) yes C2 C3 H2 108.317 no O3 C3 H2 110.171 no C2 C3 H3 108.635 no O3 C3 H3 109.114 no H2 C3 H3 109.948 no C2 N1 H6 109.508 no C2 N1 H4 109.677 no H6 N1 H4 109.023 no C2 N1 H5 109.541 no H6 N1 H5 108.973 no H4 N1 H5 110.101 no C3 O3 H7 106.1(9) no 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 . . 1.524(8) yes C1 O1 . . 1.234(8) yes C1 O2 . . 1.245(8) yes C2 C3 . . 1.507(9) yes C2 N1 . . 1.487(8) yes C2 H1 . . 1.003 no C3 O3 . . 1.434(8) yes C3 H2 . . 0.999 no C3 H3 . . 0.995 no N1 H6 . . 0.909 no N1 H4 . . 0.896 no N1 H5 . . 0.897 no O3 H7 . . 0.881(9) no