Atomic and bond topological properties of the tripeptide L-alanyl-L-alanyl-L-alanine based on its experimental charge density obtained at 20 K.
Rödel, E; Messerschmidt, M.; Dittrich, B.; Luger, P.; Organic & biomolecular chemistry 4 (2006) 475–481; doi:10.1039/b514717d

data_7150405
_publ_section_title
;
 Atomic and bond topological properties of the tripeptide
 L-alanyl-L-alanyl-L-alanine based on its experimental charge density
 obtained at 20 K.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              475
_journal_page_last               481
_journal_paper_doi               10.1039/b514717d
_journal_volume                  4
_journal_year                    2006
_chemical_absolute_configuration syn
_chemical_compound_source        'Sigma Aldrich'
_chemical_formula_analytical     'C18 H36 N6 O9'
_chemical_formula_moiety         '(C9 H17 N3 O4), 1/2(H2 O)'
_chemical_formula_sum            'C9 H18 N3 O4.5'
_chemical_formula_weight         241.3
_chemical_name_common            L-Alanyl-L-alanyl-L-alanine
_chemical_name_systematic        L-Alanyl-L-alanyl-L-alanine
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_type_scat_source           'International Tables IV'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-07-23T09:05:30-00:00
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 98.765(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4408(21)
_cell_length_b                   5.2153(6)
_cell_length_c                   24.8543(28)
_cell_measurement_reflns_used    7780
_cell_measurement_temperature    20
_cell_measurement_theta_max      43.747
_cell_measurement_theta_min      20.987
_cell_measurement_wavelength     0
_cell_volume                     2362.4(5)
_computing_cell_refinement       'SMART, SAINT (Siemens, 1996)'
_computing_data_collection       'Huber APEX-CCD'
_computing_data_reduction        'SMART (Siemens, 1996)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      20
_diffrn_detector                 APEX-CCD
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'Huber APEX-CCD'
_diffrn_measurement_device_type  'Huber offset chi-cycle diffractometer'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            85281
_diffrn_reflns_theta_full        40
_diffrn_reflns_theta_max         55
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.665
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         12928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0183
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0153
_reflns_number_gt                12928
_reflns_number_total             14895
_reflns_threshold_expression     'I > 2 sigma(I)'
_cod_data_source_file            b514717d.txt
_cod_data_source_block           TRIALA
_cod_depositor_comments
;
 Marking atoms 'DUM0' and 'DUM1' as dummy atoms.

 Antanas Vaitkus,
 2017-02-20

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-20
;
_cod_original_cell_volume        2362.429
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7150405