<small>DL</small>-Valinium trifluoroacetate
J. Suresh; S. Natarajan; Acta Crystallographica Section E 62 (2006) o3331–o3333; doi:10.1107/S1600536806026638

data_2209799
_publ_section_title
;
 <small>DL</small>-Valinium trifluoroacetate
;
_journal_coeditor_code           CI2098
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3331
_journal_page_last               o3333
_journal_paper_doi               10.1107/S1600536806026638
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C5 H12 N O2 + , C2 F3 O2 -'
_chemical_formula_moiety         'C5 H12 N O2 + , C2 F3 O2 -'
_chemical_formula_sum            'C7 H12 F3 N O4'
_chemical_formula_weight         231.18
_chemical_name_systematic
;
DL-valinium trifluoroacetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.4600(10)
_cell_angle_beta                 91.9900(10)
_cell_angle_gamma                101.050(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7282(6)
_cell_length_b                   9.0830(4)
_cell_length_c                   9.2148(7)
_cell_measurement_reflns_used    1908
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.2
_cell_volume                     545.53(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius MACH3 four-circle'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2438
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1908
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1435P)^2^+0.0816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2551
_reflns_number_gt                887
_reflns_number_total             1908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2098.cif
_cod_data_source_block           I
_cod_database_code               2209799
_cod_database_fobs_code          2209799