Atomic volumes and charges in a system with a strong hydrogen bond: <small>L</small>-tryptophan formic acid
Scheins, Stephan; Dittrich, Birger; Messerschmidt, Marc; Luger, Peter; Paulmann, Carsten; Acta Crystallographica Section B 60 (2004) 184–190; doi:10.1107/S0108768104001739

data_2102488
_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
;
 Atomic volumes and charges in a system with a strong hydrogen bond:
 <small>L</small>-tryptophan formic acid
;
_journal_date_accepted           2004-01-22
_journal_date_recd_electronic    2003-06-24
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              184
_journal_page_last               190
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768104001739
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C11 H12 N2 O2, C H2 O2'
_chemical_formula_sum            'C12 H14 N2 O4'
_chemical_formula_weight         250.25
_chemical_name_common            'L-Tryptophan Formic acid'
_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'
_atom_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.2951(3)
_cell_length_b                   8.1213(4)
_cell_length_c                   27.256(2)
_cell_measurement_reflns_used    20000
_cell_measurement_temperature    100
_cell_measurement_theta_max      47.95
_cell_measurement_theta_min      2.56
_cell_volume                     1172.09(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'Koritsanszky et al, (1995)'
_computing_publication_material  'Koritsanszky et al, (1995)'
_computing_structure_refinement  'Koritsanszky et al, (1995)'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device
;
Bruker SMART 1000 CCD Detector at DESY
HASYLAB beamline F1
on kappa-axis diffractometer
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.54
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            62915
_diffrn_reflns_theta_full        32.7
_diffrn_reflns_theta_max         48.18
_diffrn_standards_decay_%        'not observed'
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    0.067
_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    1.4180(10)
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.2389
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10905
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.00017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0234
_reflns_number_gt                10905
_reflns_number_total             12305
_reflns_threshold_expression     'I > 2.5 \s(I)'
_cod_data_source_file            lc5002.cif
_cod_data_source_block           TRP
_cod_original_cell_volume        1172.10(10)
_cod_database_code               2102488
_cod_database_fobs_code          2102488