Topological Analysis of the Experimental Electron Densities of Amino Acids. 1.d,l-Aspartic Acid at 20 K
Ralf Flaig; Tibor Koritsanszky; Dieter Zobel; Peter Luger; Journal of the American Chemical Society 120 (1998) 2227–2238; doi:10.1021/ja972620e

data_4116704
_publ_contact_author
;
     Prof. Dr. Peter Luger
     Institut f\"ur Kristallographie
     Fachbereich Chemie der Freien Universit\"at
     Takustr. 6
     14195 Berlin
     Germany
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_publ_contact_author_email       luger@chemie.fu-berlin.de
_publ_contact_author_fax         0049-30-8383464
_publ_contact_author_phone       0049-30-8383411
_publ_section_title
;
 Topological Analysis of the Experimental Electron Densities of Amino
 Acids. 1.d,l-Aspartic Acid at 20 K
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2227
_journal_page_last               2238
_journal_paper_doi               10.1021/ja972620e
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C4 H7 N O4'
_chemical_formula_weight         133.11
_chemical_name_common            'DL-Aspartic Acid'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 123.45(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.881(2)
_cell_length_b                   7.325(3)
_cell_length_c                   9.129(1)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    20(1)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      49
_cell_volume                     1053.4(5)
_computing_cell_refinement
;
STOE software
;
_computing_data_collection
;
STOE software
;
_computing_data_reduction        'in-house program'
_computing_molecular_graphics
;
schakal88 (Keller, 1988), XDGRAPH (Koritsanszky, 1995)
;
_computing_publication_material
;
shelxl-93_acta (Sheldrick, 1996)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20(1)
_diffrn_measurement_device
;
four circle Eulerian cradle, Huber type 512 Diffractometer, microVAX 
controlled 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56090
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11008
_diffrn_reflns_theta_max         50.19
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.043
_exptl_absorpt_correction_T_min  1.020
_exptl_absorpt_correction_type   yes
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    none
_exptl_crystal_description       cubic
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0000(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         11008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         -4.993
_refine_ls_shift/esd_mean        0.217
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.2125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0983
_refine_ls_wR_factor_obs         0.0876
_reflns_number_observed          7528
_reflns_number_total             11008
_reflns_observed_criterion       F>4sigma(F)
_cod_data_source_file            ja972620e.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.2125P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.2125P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116704