# Electronic Supplementary Material for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Simon Parsons' _publ_contact_author_email S.PARSONS@ED.AC.UK _publ_section_title ; A Study of the High-Pressure Polymorphs of L-Serine Using Ab Initio Structures and PIXEL Calculations ; loop_ _publ_author_name 'Simon Parsons' 'Duncan J. Francis' 'William G Marshall' 'Stephen A Moggach' 'Elna Pidcock' ; A.L.Rohl ; 'Peter Wood' # Attachment 'combined.cif' data_serine7T _database_code_depnum_ccdc_archive 'CCDC 676135' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 8.57203(67) _cell_length_b 9.30117(49) _cell_length_c 5.60429(45) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 446.830(55) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 76000 #0.076(8) GPa _cell_measurement_reflns_used 1004 _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 1.666 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1263 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 3.222 _pd_proc_ls_prof_wR_factor 2.845 #_pd_proc_ls_prof_R_expected 1.821 _refine_ls_goodness_of_fit_all 1.562 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.88457(17) 0.80584(14) 0.35904(26) 1 1.174(20) C2 C 0 0.92107(27) 0.75896(21) 0.61578(44) 1 1.174(20) C3 C 0 0.92033(48) 0.59504(40) 0.63279(70) 1 1.174(20) N1 N 0 0.80060(38) 0.81866(30) 0.77982(70) 1 1.174(20) O1 O 0 0.77209(31) 0.88488(27) 0.32186(56) 1 1.174(20) O2 O 0 0.97676(31) 0.75714(28) 0.20414(59) 1 1.174(20) O3 O 0 0.77171(62) 0.53614(54) 0.57629(89) 1 1.174(20) D1 D 0 1.03284(45) 0.79665(40) 0.67172(94) 1 1.760(30) D2 D 0 0.95010(69) 0.56684(61) 0.81169(95) 1 1.760(30) D3 D 0 1.00466(62) 0.55524(57) 0.50921(92) 1 1.760(30) D4 D 0 0.69521(52) 0.76990(44) 0.75652(95) 1 1.760(30) D5 D 0 0.83098(63) 0.80534(51) 0.95426(91) 1 1.760(30) D6 D 0 0.78427(52) 0.92599(45) 0.75306(94) 1 1.760(30) D7 D 0 0.7286(13) 0.5008(11) 0.7178(18) 1 1.760(30) data_serine14T _database_code_depnum_ccdc_archive 'CCDC 676136' # serine at 0.940(8) GPa _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 8.48770(68) _cell_length_b 9.09431(54) _cell_length_c 5.57539(47) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 430.363(56) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 940000 #0.940(8) GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 1.730 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1221 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 3.290 _pd_proc_ls_prof_wR_factor 2.974 #_pd_proc_ls_prof_R_expected 1.855 _refine_ls_goodness_of_fit_all 1.603 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.88598(18) 0.80481(15) 0.35761(27) 1 1.174(20) C2 C 0 0.92301(27) 0.75697(22) 0.61569(45) 1 1.174(20) C3 C 0 0.92285(49) 0.58932(41) 0.63278(70) 1 1.174(20) N1 N 0 0.80114(39) 0.81766(31) 0.78057(70) 1 1.174(20) O1 O 0 0.77210(32) 0.88530(28) 0.32024(57) 1 1.174(20) O2 O 0 0.97927(32) 0.75528(29) 0.20191(59) 1 1.174(20) O3 O 0 0.77296(63) 0.52863(56) 0.57599(90) 1 1.174(20) D1 D 0 1.03576(45) 0.79587(41) 0.67191(94) 1 1.760(30) D2 D 0 0.95301(70) 0.56057(63) 0.81261(95) 1 1.760(30) D3 D 0 1.00816(62) 0.54888(59) 0.50856(92) 1 1.760(30) D4 D 0 0.69487(53) 0.76747(45) 0.75716(95) 1 1.760(30) D5 D 0 0.83186(64) 0.80413(53) 0.95591(91) 1 1.760(30) D6 D 0 0.78426(53) 0.92739(46) 0.75367(95) 1 1.760(30) D7 D 0 0.7263(16) 0.4987(13) 0.7198(21) 1 1.760(30) data_serine20T _database_code_depnum_ccdc_archive 'CCDC 676137' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 8.44354(73) _cell_length_b 8.96414(56) _cell_length_c 5.55463(50) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 420.425(59) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 1613000 #1.613(9) GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 1.771 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1195 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 3.142 _pd_proc_ls_prof_wR_factor 2.848 #_pd_proc_ls_prof_R_expected 1.976 _refine_ls_goodness_of_fit_all 1.481 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.88708(18) 0.80400(16) 0.35650(27) 1 1.174(20) C2 C 0 0.92443(28) 0.75556(23) 0.61554(45) 1 1.174(20) C3 C 0 0.92473(50) 0.58548(42) 0.63269(71) 1 1.174(20) N1 N 0 0.80176(39) 0.81684(32) 0.78104(71) 1 1.174(20) O1 O 0 0.77239(32) 0.88540(29) 0.31899(57) 1 1.174(20) O2 O 0 0.98099(32) 0.75398(30) 0.20022(60) 1 1.174(20) O3 O 0 0.77422(63) 0.52355(57) 0.57569(90) 1 1.174(20) D1 D 0 1.03766(46) 0.79529(42) 0.67198(95) 1 1.760(30) D2 D 0 0.95513(71) 0.55638(64) 0.81320(96) 1 1.760(30) D3 D 0 1.01059(63) 0.54465(60) 0.50801(93) 1 1.760(30) D4 D 0 0.69508(54) 0.76567(47) 0.75754(96) 1 1.760(30) D5 D 0 0.83268(65) 0.80319(54) 0.95704(92) 1 1.760(30) D6 D 0 0.78449(54) 0.92812(47) 0.75404(96) 1 1.760(30) D7 D 0 0.7252(20) 0.4975(17) 0.7206(26) 1 1.760(30) data_serine28T _database_code_depnum_ccdc_archive 'CCDC 676138' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 8.39175(69) _cell_length_b 8.80598(51) _cell_length_c 5.52187(50) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 408.052(55) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 2625000 #2.625(9)GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 1.825 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1160 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 3.085 _pd_proc_ls_prof_wR_factor 2.848 #_pd_proc_ls_prof_R_expected 1.917 _refine_ls_goodness_of_fit_all 1.481 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.88874(19) 0.80279(19) 0.35483(29) 1 1.174(20) C2 C 0 0.92652(29) 0.75362(25) 0.61540(46) 1 1.174(20) C3 C 0 0.92751(51) 0.58048(44) 0.63266(72) 1 1.174(20) N1 N 0 0.80284(40) 0.81554(34) 0.78188(72) 1 1.174(20) O1 O 0 0.77301(33) 0.88523(31) 0.31709(58) 1 1.174(20) O2 O 0 0.98343(33) 0.75222(32) 0.19762(61) 1 1.174(20) O3 O 0 0.77632(65) 0.51689(59) 0.57532(91) 1 1.174(20) D1 D 0 1.04028(47) 0.79447(44) 0.67217(96) 1 1.760(30) D2 D 0 0.95821(72) 0.55098(66) 0.81423(97) 1 1.760(30) D3 D 0 1.01407(64) 0.53924(62) 0.50724(94) 1 1.760(30) D4 D 0 0.69571(55) 0.76307(49) 0.75824(97) 1 1.760(30) D5 D 0 0.83401(66) 0.80177(56) 0.95893(93) 1 1.760(30) D6 D 0 0.78501(55) 0.92876(50) 0.75472(97) 1 1.760(30) D7 D 0 0.7244(31) 0.4960(26) 0.7213(38) 1 1.760(30) data_serine34T _database_code_depnum_ccdc_archive 'CCDC 676139' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 8.35471(71) _cell_length_b 8.70622(53) _cell_length_c 5.49678(53) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 399.824(57) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 3458000 # 3.458(10) GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 1.862 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1135 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 3.049 _pd_proc_ls_prof_wR_factor 2.522 #_pd_proc_ls_prof_R_expected 1.961 _refine_ls_goodness_of_fit_all 1.287 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.89010(21) 0.80180(21) 0.35345(31) 1 1.174(20) C2 C 0 0.92821(30) 0.75217(27) 0.61521(48) 1 1.174(20) C3 C 0 0.92978(52) 0.57706(46) 0.63255(73) 1 1.174(20) N1 N 0 0.80378(42) 0.81444(37) 0.78245(73) 1 1.174(20) O1 O 0 0.77359(34) 0.88483(33) 0.31555(59) 1 1.174(20) O2 O 0 0.98538(34) 0.75093(34) 0.19552(62) 1 1.174(20) O3 O 0 0.77813(67) 0.51228(61) 0.57495(92) 1 1.174(20) D1 D 0 1.04235(48) 0.79384(46) 0.67225(97) 1 1.760(30) D2 D 0 0.96072(73) 0.54731(68) 0.81495(98) 1 1.760(30) D3 D 0 1.01685(65) 0.53560(64) 0.50656(95) 1 1.760(30) D4 D 0 0.69635(56) 0.76103(51) 0.75871(98) 1 1.760(30) D5 D 0 0.83513(67) 0.80059(58) 0.96031(94) 1 1.760(30) D6 D 0 0.78550(56) 0.92890(52) 0.75517(98) 1 1.760(30) D7 D 0 0.7243(42) 0.4949(36) 0.7214(51) 1 1.760(30) data_serine40T _database_code_depnum_ccdc_archive 'CCDC 676140' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 8.32162(60) _cell_length_b 8.62427(43) _cell_length_c 5.47386(41) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 392.847(46) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 4270000 #4.270(8)GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 1.895 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1114 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 2.735 _pd_proc_ls_prof_wR_factor 2.232 #_pd_proc_ls_prof_R_expected 1.567 _refine_ls_goodness_of_fit_all 1.424 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.89143(23) 0.80083(24) 0.35211(33) 1 1.174(20) C2 C 0 0.92985(31) 0.75084(29) 0.61497(49) 1 1.174(20) C3 C 0 0.93198(54) 0.57407(48) 0.63238(74) 1 1.174(20) N1 N 0 0.80472(43) 0.81333(39) 0.78291(74) 1 1.174(20) O1 O 0 0.77419(36) 0.88430(36) 0.31405(61) 1 1.174(20) O2 O 0 0.98725(36) 0.74976(36) 0.19352(63) 1 1.174(20) O3 O 0 0.77994(69) 0.50823(63) 0.57453(93) 1 1.174(20) D1 D 0 1.04430(49) 0.79325(48) 0.67224(98) 1 1.760(30) D2 D 0 0.96314(74) 0.54413(69) 0.81554(99) 1 1.760(30) D3 D 0 1.01953(67) 0.53248(66) 0.50586(96) 1 1.760(30) D4 D 0 0.69703(58) 0.75910(54) 0.75906(99) 1 1.760(30) D5 D 0 0.83624(68) 0.79945(60) 0.96151(95) 1 1.760(30) D6 D 0 0.78601(57) 0.92882(54) 0.75551(99) 1 1.760(30) D7 D 0 0.7246(55) 0.4935(47) 0.7213(66) 1 1.760(30) data_serine43T _database_code_depnum_ccdc_archive 'CCDC 676141' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 8.30986(53) _cell_length_b 8.59508(39) _cell_length_c 5.46585(36) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 390.392(40) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 4514000 #4.514(15) GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 1.907 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1102 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 2.720 _pd_proc_ls_prof_wR_factor 2.223 #_pd_proc_ls_prof_R_expected 1.659 _refine_ls_goodness_of_fit_all 1.340 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.89183(23) 0.80054(25) 0.35171(34) 1 1.174(20) C2 C 0 0.93035(32) 0.75042(30) 0.61495(50) 1 1.174(20) C3 C 0 0.93265(54) 0.57305(49) 0.63238(74) 1 1.174(20) N1 N 0 0.80499(43) 0.81300(40) 0.78314(74) 1 1.174(20) O1 O 0 0.77434(36) 0.88419(37) 0.31359(61) 1 1.174(20) O2 O 0 0.98783(36) 0.74938(37) 0.19289(64) 1 1.174(20) O3 O 0 0.78046(70) 0.50685(64) 0.57446(94) 1 1.174(20) D1 D 0 1.04493(50) 0.79306(49) 0.67230(98) 1 1.760(30) D2 D 0 0.96388(75) 0.54303(70) 0.81582(99) 1 1.760(30) D3 D 0 1.02037(67) 0.53139(67) 0.50568(96) 1 1.760(30) D4 D 0 0.69720(58) 0.75850(55) 0.75926(99) 1 1.760(30) D5 D 0 0.83657(68) 0.79910(61) 0.96200(95) 1 1.760(30) D6 D 0 0.78614(58) 0.92887(55) 0.75570(99) 1 1.760(30) D7 D 0 0.7248(59) 0.4927(51) 0.7213(72) 1 1.760(30) data_serine50T _database_code_depnum_ccdc_archive 'CCDC 676142' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 6.87000(33) _cell_length_b 9.63731(56) _cell_length_c 5.60664(30) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 371.206(34) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 5199000 #5.199(16) GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 2.006 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1063 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 2.879 _pd_proc_ls_prof_wR_factor 2.555 #_pd_proc_ls_prof_R_expected 1.541 _refine_ls_goodness_of_fit_all 1.658 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.85842(36) 0.78310(51) 0.46473(68) 1 0.933(19) C2 C 0 0.90861(67) 0.75096(63) 0.7176(11) 1 0.933(19) C3 C 0 0.8805(12) 0.59573(94) 0.7719(16) 1 0.933(19) N1 N 0 0.77748(94) 0.83469(77) 0.8818(16) 1 0.933(19) O1 O 0 0.78261(84) 0.89546(72) 0.4246(15) 1 0.933(19) O2 O 0 0.89555(86) 0.69402(73) 0.3018(16) 1 0.933(19) O3 O 0 0.6735(15) 0.5740(12) 0.7763(19) 1 0.933(19) D1 D 0 1.0593(10) 0.77675(82) 0.7574(16) 1 1.400(28) D2 D 0 0.9456(17) 0.5696(13) 0.9430(20) 1 1.400(28) D3 D 0 0.9488(14) 0.5327(11) 0.6343(20) 1 1.400(28) D4 D 0 0.6353(11) 0.80652(86) 0.8526(19) 1 1.400(28) D5 D 0 0.8149(15) 0.8146(11) 1.0558(19) 1 1.400(28) D6 D 0 0.7955(11) 0.93838(86) 0.8459(19) 1 1.400(28) D7 D 0 0.6397(21) 0.4742(15) 0.8057(26) 1 1.400(28) data_serine55T _database_code_depnum_ccdc_archive 'CCDC 676143' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 6.81067(43) _cell_length_b 9.62266(69) _cell_length_c 5.59344(31) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 366.576(40) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 5700000 #5.700(17) GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 2.031 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1049 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 2.939 _pd_proc_ls_prof_wR_factor 2.596 #_pd_proc_ls_prof_R_expected 1.616 _refine_ls_goodness_of_fit_all 1.606 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.85842(36) 0.78310(51) 0.46473(68) 1 0.933(19) C2 C 0 0.90905(67) 0.75091(63) 0.7182(11) 1 0.933(19) C3 C 0 0.8807(12) 0.59545(94) 0.7726(16) 1 0.933(19) N1 N 0 0.77678(94) 0.83476(77) 0.8828(16) 1 0.933(19) O1 O 0 0.78195(85) 0.89563(72) 0.4245(15) 1 0.933(19) O2 O 0 0.89587(86) 0.69388(73) 0.3014(16) 1 0.933(19) O3 O 0 0.6719(15) 0.5736(12) 0.7770(19) 1 0.933(19) D1 D 0 1.0611(10) 0.77674(82) 0.7581(16) 1 1.400(28) D2 D 0 0.9463(17) 0.5692(13) 0.9441(20) 1 1.400(28) D3 D 0 0.9496(14) 0.5324(11) 0.6347(20) 1 1.400(28) D4 D 0 0.6334(11) 0.80656(86) 0.8535(19) 1 1.400(28) D5 D 0 0.8145(15) 0.8146(11) 1.0571(19) 1 1.400(28) D6 D 0 0.7949(11) 0.93861(86) 0.8468(19) 1 1.400(28) D7 D 0 0.6378(21) 0.4737(15) 0.8065(27) 1 1.400(28) data_serine60T _database_code_depnum_ccdc_archive 'CCDC 676144' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 6.76267(42) _cell_length_b 9.60731(70) _cell_length_c 5.58248(37) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 362.699(42) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 6280000 #6.28(2) GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 2.053 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1040 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 3.202 _pd_proc_ls_prof_wR_factor 2.552 #_pd_proc_ls_prof_R_expected 1.877 _refine_ls_goodness_of_fit_all 1.360 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.85842(36) 0.78310(51) 0.46473(68) 1 0.933(19) C2 C 0 0.90941(67) 0.75086(63) 0.7187(11) 1 0.933(19) C3 C 0 0.8808(12) 0.59515(94) 0.7732(16) 1 0.933(19) N1 N 0 0.77620(95) 0.83485(77) 0.8836(16) 1 0.933(19) O1 O 0 0.78140(85) 0.89581(72) 0.4244(15) 1 0.933(19) O2 O 0 0.89613(87) 0.69374(73) 0.3011(16) 1 0.933(19) O3 O 0 0.6706(15) 0.5733(12) 0.7776(19) 1 0.933(19) D1 D 0 1.0625(10) 0.77673(82) 0.7587(16) 1 1.400(28) D2 D 0 0.9470(17) 0.5689(13) 0.9450(20) 1 1.400(28) D3 D 0 0.9503(14) 0.5320(11) 0.6351(20) 1 1.400(28) D4 D 0 0.6318(11) 0.80660(87) 0.8542(19) 1 1.400(28) D5 D 0 0.8142(15) 0.8147(11) 1.0583(19) 1 1.400(28) D6 D 0 0.7945(11) 0.93886(86) 0.8475(19) 1 1.400(28) D7 D 0 0.6362(21) 0.4732(15) 0.8071(27) 1 1.400(28) data_serine70T _database_code_depnum_ccdc_archive 'CCDC 676145' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 6.68687(32) _cell_length_b 9.58023(58) _cell_length_c 5.56241(31) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 356.338(34) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 7243000 #7.243(19)GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 2.089 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1018 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 2.961 _pd_proc_ls_prof_wR_factor 2.503 #_pd_proc_ls_prof_R_expected 1.602 _refine_ls_goodness_of_fit_all 1.563 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.85842(36) 0.78310(51) 0.46473(68) 1 0.933(19) C2 C 0 0.90999(68) 0.75077(63) 0.7196(11) 1 0.933(19) C3 C 0 0.8811(12) 0.59462(95) 0.7743(16) 1 0.933(19) N1 N 0 0.77527(96) 0.83499(77) 0.8852(16) 1 0.933(19) O1 O 0 0.78053(86) 0.89613(72) 0.4243(15) 1 0.933(19) O2 O 0 0.89656(88) 0.69349(73) 0.3005(16) 1 0.933(19) O3 O 0 0.6685(15) 0.5727(12) 0.7787(19) 1 0.933(19) D1 D 0 1.0648(10) 0.77671(83) 0.7597(16) 1 1.400(28) D2 D 0 0.9480(17) 0.5683(13) 0.9468(20) 1 1.400(28) D3 D 0 0.9513(14) 0.5313(11) 0.6357(20) 1 1.400(28) D4 D 0 0.6292(11) 0.80666(87) 0.8556(19) 1 1.400(28) D5 D 0 0.8137(15) 0.8147(11) 1.0604(19) 1 1.400(28) D6 D 0 0.7937(11) 0.93930(87) 0.8489(19) 1 1.400(28) D7 D 0 0.6337(21) 0.4724(16) 0.8084(27) 1 1.400(28) data_serine80T _database_code_depnum_ccdc_archive 'CCDC 676146' _chemical_name_systematic ; L-serine-d7 ; _chemical_name_common L-serine-d7 _chemical_formula_moiety 'C3 D7 N O3' _chemical_formula_structural ? _chemical_formula_sum 'C3 D7 N O3' _chemical_formula_weight 112.11 _chemical_melting_point ? _chemical_absolute_configuration syn 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 _cell_length_a 6.54874(33) _cell_length_b 9.53864(54) _cell_length_c 5.60779(32) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 350.297(33) loop_ _symmetry_equiv_pos_as_xyz '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, -z' _cell_measurement_temperature 298 _cell_measurement_pressure 8162000 # 8.162(18)GPa _cell_special_details ; Cell parameters included in refinement ; _exptl_crystal_density_diffrn 2.125 _cell_formula_units_Z 4 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _pd_char_particle_morphology Block _pd_char_colour Colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using custom ISIS software. ; _pd_instr_location 'ISIS, Rutherford Appleton Laboratory' _diffrn_ambient_temperature 298 _diffrn_source 'Pulsed neutron source' _diffrn_source_target ? _diffrn_radiation_type Neutron _diffrn_measurement_device_type 'HiPr/PEARL, ISIS' _diffrn_radiation_monochromator ? _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _pd_meas_scan_method Time-of-flight _pd_meas_special_details ; Time of flight method using a pulsed neutron source ; _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_number 1004 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 12600 _pd_instr_dist_spec/detc 600 _pd_meas_2theta_fixed 90 _pd_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; Modelling of preferred orientation was found to be unnecessary. ; _pd_proc_ls_prof_R_factor 3.017 _pd_proc_ls_prof_wR_factor 2.407 #_pd_proc_ls_prof_R_expected 1.834 _refine_ls_goodness_of_fit_all 1.313 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 273 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_shift/su_max <0.001 _pd_proc_info_excluded_regions ; excluded short TOF region above ; _pd_proc_info_data_reduction ; Custom ISIS software ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.78387(84) 0.77986(68) 0.4858(16) 1 0.837(39) C2 C 0 0.8367(13) 0.74986(97) 0.7417(24) 1 0.837(39) C3 C 0 0.8015(25) 0.5971(17) 0.7997(31) 1 0.837(39) N1 N 0 0.7090(19) 0.8355(13) 0.9047(33) 1 0.837(39) O1 O 0 0.6965(18) 0.8968(12) 0.4538(33) 1 0.837(39) O2 O 0 0.8254(17) 0.6934(12) 0.3215(29) 1 0.837(39) O3 O 0 0.5891(34) 0.5788(23) 0.8027(39) 1 0.837(39) D1 D 0 0.9991(21) 0.7772(15) 0.7605(37) 1 1.256(59) D2 D 0 0.8665(34) 0.5676(24) 0.9734(38) 1 1.256(59) D3 D 0 0.8707(29) 0.5269(20) 0.6667(38) 1 1.256(59) D4 D 0 0.5592(22) 0.8139(15) 0.8615(37) 1 1.256(59) D5 D 0 0.7455(29) 0.8042(20) 1.0755(36) 1 1.256(59) D6 D 0 0.7473(22) 0.9387(15) 0.8728(37) 1 1.256(59) D7 D 0 0.5601(47) 0.4808(33) 0.8606(54) 1 1.256(59)