<small>DL</small>-Tyrosinium chloride dihydrate
Guenifa, Fatiha; Bendjeddou, Lamia; Cherouana, Aouatef; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section E 68 (2012) o3227–o3228; doi:10.1107/S1600536812043899

data_2236526
_publ_section_title
;
 <small>DL</small>-Tyrosinium chloride dihydrate
;
_journal_coeditor_code           NK2187
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3227
_journal_page_last               o3228
_journal_paper_doi               10.1107/S1600536812043899
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H12 N O3 +, Cl -, 2H2 O'
_chemical_formula_moiety         'C9 H12 N O3 +, Cl -, 2(H2 O)'
_chemical_formula_structural     'C9 H16 Cl N O5'
_chemical_formula_sum            'C9 H16 Cl N O5'
_chemical_formula_weight         253.68
_chemical_name_common            'DL-tyrosinium chloride dihydrate'
_chemical_name_systematic
;
DL-tyrosinium chloride dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.642(4)
_cell_angle_beta                 94.359(3)
_cell_angle_gamma                98.465(3)
_cell_formula_units_Z            2
_cell_length_a                   5.3330(2)
_cell_length_b                   10.9634(5)
_cell_length_c                   11.2500(4)
_cell_measurement_reflns_used    12044
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.42
_cell_volume                     589.34(5)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST97 (Nardelli, 1995), <i>Mercury</i>
(Macrae <i>et al.</i>, 2006) and <i>POVRay</i> (Persistence of Vision
Team, 2004)'
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire CCD'
_diffrn_measurement_method       \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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12044
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.33
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless'
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' needle'
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     ' none'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2780
_reflns_number_total             3445
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2187.cif
_cod_data_source_block           I
_cod_database_code               2236526
_cod_database_fobs_code          2236526