#------------------------------------------------------------------------------ #$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100593.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_2100593 loop_ _publ_author_name 'S. A. Moggach' 'W. G. Marshall' 'S. Parsons' _publ_section_title ;High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa ; _journal_coeditor_code BS5027 _journal_date_accepted 2006-05-15 _journal_date_recd_electronic 2005-11-23 _journal_issue 4 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 815 _journal_page_last 825 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_name_common Serine _chemical_name_systematic ; L-serine-d7 ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M P212121 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 6.8700(3) _cell_length_b 9.6396(5) _cell_length_c 5.6058(3) _cell_measurement_pressure 5200000 _cell_measurement_reflns_used 1064 _cell_measurement_temperature 298 _cell_volume 371.24(3) _diffrn_ambient_temperature 298 _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_type Neutron _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1064 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _exptl_crystal_density_diffrn 2.006 _exptl_crystal_density_method 'not measured' _exptl_crystal_description powder _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 0.377 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type sparse _refine_ls_number_parameters 39 _refine_ls_number_restraints 0 _refine_ls_shift/su_max <0.001 _refine_ls_weighting_scheme sigma _[local]_cod_data_source_file bs5027.cif _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 ; _cod_database_code 2100593 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C1 0.8528465 0.7863038 0.4538464 1 C C2 0.903713 0.750819 0.711331 1 C C3 0.8753356 0.5985243 0.7620626 1 N N1 0.7777865 0.8305428 0.8776387 1 O O1 0.7736716 0.8985881 0.4128176 1 O O2 0.8961597 0.6972082 0.3018138 1 O O3 0.6719406 0.5648131 0.767978 1 D D1 1.053923 0.7754792 0.7517993 1 D D2 0.9406935 0.5763767 0.9336931 1 D D3 0.9440801 0.5360435 0.6253799 1 D D4 0.638142 0.8012343 0.8537798 1 D D5 0.8194768 0.8105632 1.046772 1 D D6 0.792228 0.9327028 0.8426576 1 D D7 0.6426135 0.4738082 0.8018615 1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0000 0.0000 'International Tables Vol C Tables 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 C3 O3 D7 115.7(11) yes C2 N1 D4 109 yes C2 N1 D5 109 yes C2 N1 D6 109 yes D4 N1 D5 110 yes D4 N1 D6 110 yes D5 N1 D6 110 yes O1 C1 O2 126 yes O1 C1 C2 118 yes O2 C1 C2 116 yes N1 C2 C1 110 yes N1 C2 C3 108 yes C1 C2 C3 112 no O3 C3 C2 111 yes N1 C2 D1 108 yes C1 C2 D1 111 yes C3 C2 D1 107 yes O3 C3 D2 110 yes O3 C3 D3 108 yes C2 C3 D2 108 yes C2 C3 D3 111 yes D2 C3 D3 109 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 1.23 yes O2 C1 1.25 yes O3 C3 1.43 yes O3 D7 0.920(18) yes N1 C2 1.49 yes N1 D4 1.01 yes N1 D5 1.01 yes N1 D6 1.01 yes C1 C2 1.53 no C2 C3 1.50 no C2 D1 1.01 yes C3 D2 1.01 yes C3 D3 1.01 yes