Experimental and theoretical charge density of <small>DL</small>-alanyl-methionine
Guillot, Régis; Muzet, Nicolas; Dahaoui, Slimane; Lecomte, Claude; Jelsch, Christian; Acta Crystallographica Section B 57 (2001) 567–578; doi:10.1107/S0108768101007212

data_2103686
_publ_contact_author
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  Dr Christian JELSCH
 Laboratoire de Cristallographie et Mod\'elisation des Mat\'eriaux Min\'eraux
et Biologiques (LCM^3^B), UPRESA n\% 7036,
 Universit\'e Henri Poincar\'e, Nancy 1, Facult\'e des Sciences,
 B.P. 239, 54506 Vandoeuvre l\`es Nancy CEDEX,
 France
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_publ_section_title
;
 Experimental and theoretical charge density of
 <small>DL</small>-alanyl-methionine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              567
_journal_page_last               578
_journal_paper_doi               10.1107/S0108768101007212
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C8 H16 N2 O3 S'
_chemical_formula_weight         220.29
_chemical_name_systematic
;
 \D,L-Alanyl-L,D-methionine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0(2)
_cell_angle_beta                 108.57(2)
_cell_angle_gamma                90.0(2)
_cell_formula_units_Z            4
_cell_length_a                   13.089(2)
_cell_length_b                   5.3290(10)
_cell_length_c                   15.921(6)
_cell_measurement_reflns_used    159
_cell_measurement_temperature    100(5)
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      3.0
_cell_volume                     1052.7(5)
_computing_cell_refinement       'DENZO, SCALEPACK Otwinowski & Minor,(1997)'
_computing_data_collection       'COLLECT software (Nonius ,1998)'
_computing_data_reduction        'SORTAV Blessing '
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(5)
_diffrn_measured_fraction_theta_full .875
_diffrn_measured_fraction_theta_max .875
_diffrn_measurement_device_type  'Nonius Kappa-CCD diffractometer'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0490
_diffrn_reflns_av_sigmaI/netI    .0232
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            100180
_diffrn_reflns_theta_full        45.22
_diffrn_reflns_theta_max         45.22
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    .292
_exptl_absorpt_correction_T_max  .871
_exptl_absorpt_correction_T_min  .854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             472
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .49
_exptl_crystal_size_min          .29
_refine_diff_density_max         .628
_refine_diff_density_min         -.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.520
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         7619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.520
_refine_ls_R_factor_all          .0302
_refine_ls_R_factor_gt           .0302
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0253
_reflns_number_gt                6979
_reflns_number_total             8736
_reflns_threshold_expression     >sigma(I)
_cod_data_source_file            bm0043.cif
_cod_data_source_block           BM0043
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' 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:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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_cell_volume        1052.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2103686