<small>L</small>-Serine III at 8.0 GPa
Tatiana N. Drebushchak; Heidrun Sowa; Yuryi V. Seryotkin; Elena V. Boldyreva; Hans Ahsbahs; Acta Crystallographica Section E 62 (2006) o4052–o4054; doi:10.1107/S1600536806032508

data_2210202
_publ_section_title
;
 <small>L</small>-Serine III at 8.0 GPa
;
_journal_coeditor_code           CV2104
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4052
_journal_page_last               o4054
_journal_paper_doi               10.1107/S1600536806032508
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C3 H7 N O3'
_chemical_formula_sum            'C3 H7 N O3'
_chemical_formula_weight         105.10
_chemical_name_common            'L-serine III'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6117(9)
_cell_length_b                   6.556(2)
_cell_length_c                   9.5321(12)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      8
_cell_volume                     350.69(13)
_computing_cell_refinement
;
in-home program, reflections in 8 positions (King & Finger, 1979)
;
_computing_data_collection
;
in house program, fixed \f mode (Finger & King, 1978)
;
_computing_data_reduction        'in-home program, profile analysis'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PowderCell (Kraus & Nolze,
1999)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and SHELXL97
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
starting model for L-serine II (Moggach <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.670
_diffrn_measured_fraction_theta_max 0.670
_diffrn_measurement_device_type
;
Stoe four-circle
;
_diffrn_measurement_method
;
fixed-\f mode, \w scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    2.9991
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            426
_diffrn_reflns_theta_full        19.98
_diffrn_reflns_theta_max         19.98
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 20
_diffrn_standards_interval_time  300
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.388
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                53
_reflns_number_total             217
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2104.cif
_cod_data_source_block           I
_cod_database_code               2210202
_cod_database_fobs_code          2210202