3-Iodo-<small>L</small>-tyrosine hemihydrate
Marcin Cymborowski; Maksymilian Chruszcz; Zbigniew Dauter; Wladek Minor; Acta Crystallographica Section E 63 (2007) o1557–o1559; doi:10.1107/S1600536807009129

data_2212948
_publ_section_title
;
 3-Iodo-<small>L</small>-tyrosine hemihydrate
;
_journal_coeditor_code           LH2317
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1557
_journal_page_last               o1559
_journal_paper_doi               10.1107/S1600536807009129
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H10 I N O3 , 0.5H2 O'
_chemical_formula_moiety         'C9 H10 I N O3 , 0.5H2 O'
_chemical_formula_sum            'C9 H11 I N O3.5'
_chemical_formula_weight         316.09
_chemical_name_common            'L-3-iodotyrosine hemihydrate'
_chemical_name_systematic
;
(S)-2-Ammonio-3-(3-iodo-4-hydroxyphenyl)propanoate hemihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                sm
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method
'HKL2000-CIF automatic completion and interactive editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7890(10)
_cell_length_b                   5.9080(10)
_cell_length_c                   9.6240(10)
_cell_measurement_reflns_used    24658
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      3.0
_cell_volume                     1068.1(2)
_computing_cell_refinement       HKL-2000
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL-2000
_computing_molecular_graphics
;
HKL-3000SM, MERCURY (Macrae <i>et al.</i>,  2006), ORTEPIII (Burnett &
Johnson, 1996)
and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  HKL-3000SM
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997) and HKL-3000SM
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1990) and HKL-3000SM (Minor <i>et al.</i>,
2006)
;
_diffrn_ambient_temperature      109(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24658
_diffrn_reflns_reduction_process
;
 data merged using denzo and scalepack by evaluating a new profile for each
 reflection based on spots lying within a pre-specified radius
;
_diffrn_reflns_theta_full        35.01
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.98
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.295
_refine_diff_density_min         -0.671
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0308P)^2^+1.2436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                4517
_reflns_number_total             4677
_reflns_observed_criterion       >-3\s(I)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2317.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C9 H11 I N O3.50'
_cod_database_code               2212948