<small>L</small>-Tryptophan 4-nitrophenol trisolvate
Rodrigues, V. H.; Costa, M. M. R. R.; Belsley, M.; de Matos Gomes, E.; Acta Crystallographica Section E 68 (2012) o920–; doi:10.1107/S1600536812007817

data_2233800
_publ_section_title
;
 <small>L</small>-Tryptophan 4-nitrophenol trisolvate
;
_journal_coeditor_code           FK2052
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o920
_journal_paper_doi               10.1107/S1600536812007817
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H12 N2 O2, 3C6 H5 N O3'
_chemical_formula_moiety         'C11 H12 N2 O2, 3(C6 H5 N O3)'
_chemical_formula_sum            'C29 H27 N5 O11'
_chemical_formula_weight         621.56
_chemical_name_common            'L-tryptophan tris(p-nitrophenol)'
_chemical_name_systematic
;
L-Tryptophan 4-nitrophenol trisolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.479(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0321(9)
_cell_length_b                   6.7332(4)
_cell_length_c                   17.3091(10)
_cell_measurement_reflns_used    8205
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.56
_cell_volume                     1470.60(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type
;
Bruker--Nonius APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            94463
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2984
_reflns_number_total             4289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        1470.59(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2233800
_cod_database_fobs_code          2233800