High-pressure polymorphism in L-serine monohydrate: identification of driving forces in high pressure phase transitions and possible implications for pressure-induced protein denaturation
Johnstone, Russell D. L.; Francis, Duncan; Lennie, Alistair R.; Marshall, William G.; Moggach, Stephen A.; Parsons, Simon; Pidcock, Elna; Warren, John E.; CrystEngComm 10 (2008) 1758–; doi:10.1039/b810746g

data_7202361
_publ_section_title
;
 High-pressure polymorphism in L-serine monohydrate: identification of
 driving forces in high pressure phase transitions and possible
 implications for pressure-induced protein denaturation
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1758
_journal_paper_doi               10.1039/b810746g
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C3 H9 N1 O4'
_chemical_formula_sum            'C3 H9 N O4'
_chemical_formula_weight         123.11
_chemical_name_common            'Serine Monohydrate'
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3728(5)
_cell_length_b                   11.0359(17)
_cell_length_c                   4.4782(3)
_cell_measurement_reflns_used    730
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      3
_cell_volume                     463.21(8)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         4500000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.467
_diffrn_measured_fraction_theta_max 0.460
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           ' synchrotron '
_diffrn_radiation_wavelength     0.48650
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2738
_diffrn_reflns_reduction_process
;
Merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
;
_diffrn_reflns_theta_full        13.933
_diffrn_reflns_theta_max         18.333
_diffrn_reflns_theta_min         2.975
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_recrystallization_method 'From H2O/EtOH'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8385
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         298
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000121
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0436
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0436
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_gt                251
_reflns_number_total             299
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          3.15(9)
_oxford_structure_analysis_title 'serhy4 in P2(1)2(1)2(1)'
_cod_data_source_file            b810746g.txt
_cod_data_source_block           x_serhyI_45kbar.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_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C3 H9 N1 O4'
_cod_database_code               7202361