Crystal-field effects in <small>L</small>-homoserine: multipoles <i>versus</i> quantum chemistry
Dittrich, B.; Sze, E.; Holstein, J. J.; Hübschle, C. B.; Jayatilaka, D.; Acta Crystallographica Section A 68 (2012) 435–442; doi:10.1107/S0108767312013001

data_2310007
_publ_contact_author
;
Dittrich, Birger, Institute of inorganic chemistry,
Georg-August-University Goettingen, Tammannstr. 4,
D-37077 Goettingen, Germany.
;
_publ_section_title
;
 Crystal-field effects in <small>L</small>-homoserine: multipoles
 <i>versus</i> quantum chemistry
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              435
_journal_page_last               442
_journal_paper_doi               10.1107/S0108767312013001
_journal_volume                  68
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_compound_source        ' Sigma Aldrich '
_chemical_formula_moiety         'C4 H9 N O3'
_chemical_formula_sum            'C4 H9 N O3'
_chemical_formula_weight         119.12
_chemical_name_systematic
;
L-Homoserine
;
_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'
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;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_molecular_graphics
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;
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omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
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omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
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omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
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omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
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;
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_diffrn_orient_matrix_UB_33      -0.0154809096
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_number            53166
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_diffrn_reflns_theta_max         57.7818
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_exptl_absorpt_coefficient_mu    0.11757
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9419
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm, followed
by face-indexed absorption correction with SCALE3 ABS.
Face list
Face   1:    0.00000    10.00000    11.00000  d      0.09055
Face   2:    0.00000     2.00000   -16.00000  d      0.05896
Face   3:    0.00000    -1.00000    16.00000  d      0.06942
Face   4:   -7.00000     0.00000     7.00000  d      0.25831
Face   5:   -7.00000    -2.00000    -7.00000  d      0.26575
Face   6:   -8.00000     0.00000     0.00000  d      0.27574
Face   7:    7.00000     0.00000     4.00000  d      0.29198
Face   8:    0.00000    -3.00000   -16.00000  d      0.04556
Face   9:    0.00000   -13.00000     2.00000  d      0.16479
Face  10:    0.00000     2.00000    16.00000  d      0.04818
Face  11:    6.00000     0.00000    -8.00000  d      0.25202
;
_exptl_crystal_colour            colorless
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_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
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_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_number_reflns         6332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
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