Effect of pressure on the crystal structure of <small>L</small>-serine-I and the crystal structure of <small>L</small>-serine-II at 5.4GPa
Moggach, Stephen A.; Allan, David R.; Morrison, Carole A.; Parsons, Simon; Sawyer, Lindsay; Acta Crystallographica Section B 61 (2005) 58–68; doi:10.1107/S0108768104031787

data_2100238
_publ_section_title
;
 Effect of pressure on the crystal structure of
 <small>L</small>-serine-I and the crystal structure of
 <small>L</small>-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                   8.4365(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)
_cod_data_source_file            ws5017.cif
_cod_data_source_block           ser114
_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_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C3 H7 N1 O3'
_cod_database_code               2100238
_cod_database_fobs_code          2100238