Experimental charge density of <small>L</small>-alanyl-<small>L</small>-prolyl-<small>L</small>-alanine hydrate: classical multipole and invariom approach, analysis of intra- and intermolecular topological properties
Kalinowski, Roman; Dittrich, Birger; Hübschle, Christian; Luger, Peter; Paulmann, Carsten; Acta Crystallographica Section B 63 (2007) 753–767; doi:10.1107/S0108768107030388

data_2102954
_publ_contact_author
;
     Prof. Dr. Peter Luger
     Institut f\"ur Chemie
     Kristallographie
     Freie Universit\"at Berlin
     Takustr. 6
     14195 Berlin
     Germany
;
_publ_contact_author_email       luger@chemie.fu-berlin.de
_publ_contact_author_fax         0049-30-83853464
_publ_contact_author_phone       0049-30-83853411
_publ_section_title
;
 Experimental charge density of
 <small>L</small>-alanyl-<small>L</small>-prolyl-<small>L</small>-alanine
 hydrate: classical multipole and invariom approach, analysis of intra-
 and intermolecular topological properties
;
_journal_coeditor_code           SN5053
_journal_date_accepted           2007-06-21
_journal_date_recd_electronic    2007-03-09
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              753
_journal_page_last               767
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107030388
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C11 H19 N3 O4, O H2'
_chemical_formula_sum            'C11 H21 N3 O5'
_chemical_formula_weight         275.30
_chemical_name_common            'L-alanyl-L-prolyl-L-alanine hydrate'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8250(14)
_cell_length_b                   9.0420(18)
_cell_length_c                   21.728(4)
_cell_measurement_reflns_used    186017
_cell_measurement_temperature    100
_cell_measurement_theta_max      49.82
_cell_measurement_theta_min      3.21
_cell_volume                     1340.9(5)
_computing_cell_refinement       'XDS (Kabsch, (1993))'
_computing_data_collection       'XDS (Kabsch, (1993))'
_computing_data_reduction        'XDS (Kabsch, (1993))'
_computing_molecular_graphics    'XD (Koritsanszky et al, (2003))'
_computing_publication_material  'XD (Koritsanszky et al, (2003))'
_computing_structure_refinement  'XD (Koritsanszky et al, (2003))'
_computing_structure_solution    'SHELXS-97 (Sheldrick, (1997))'
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device
;
MAR165 CCD detector
at HASYLAB/DESY beamline F1
on kappa-axis diffractometer
;
_diffrn_measurement_method       \f
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.56000
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            186017
_diffrn_reflns_theta_full        42.0
_diffrn_reflns_theta_max         49.82
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.0
_exptl_absorpt_correction_T_min  0.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3640(10)
_exptl_crystal_description       Needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.5428
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         11358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.0000
_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         0.0134
_reflns_number_gt                11358
_reflns_number_total             13992
_reflns_threshold_expression     'I > 3 \s(I)'
_cod_data_source_file            sn5053.cif
_cod_data_source_block           APA
_cod_database_code               2102954
_cod_database_fobs_code          2102954