<small>L</small>-Phenylalaninium trichloroacetate hemihydrate
K. Rajagopal; R. V. Krishnakumar; M. Subha Nandhini; T. S. Cameron; S. Natarajan; Acta Crystallographica Section E 59 (2003) o1084–o1086; doi:10.1107/S1600536803013916

data_2202459
_publ_section_title
;
 <small>L</small>-Phenylalaninium trichloroacetate hemihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1084
_journal_page_last               o1086
_journal_paper_doi               10.1107/S1600536803013916
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '2C9 H12 N O2 1+, 2C2 Cl3 O2 1-, H2 O'
_chemical_formula_moiety         '2C9 H12 N O2 1+, 2C2 Cl3 O2 1-, H2 O'
_chemical_formula_sum            'C22 H26 Cl6 N2 O9'
_chemical_formula_weight         675.15
_chemical_name_common            'phenylalaninium trichloroacetate'
_chemical_name_systematic
;
L-Phenylalaninium trichloroacetate
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.60(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.675(3)
_cell_length_b                   6.1150(10)
_cell_length_c                   26.584(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      20.5
_cell_volume                     3013(2)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1996)
;
_computing_data_reduction
;
TEXSAN for Windows (Molecular Structure Corporation, 1997)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Rikagu AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            4124
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method
'flotation in a mixture of xylene and bromoform'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4030
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          <0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+1.9550P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                2147
_reflns_number_total             4030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6224.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2202459
_cod_database_fobs_code          2202459