<small>DL</small>-Valinium trichloroacetate at 123K
Rajagopal, K.; Krishnakumar, R. V.; Subha Nandhini, M.; Mostad, A.; Natarajan, S.; Acta Crystallographica Section E 58 (2002) o279–o281; doi:10.1107/S1600536802002751

data_2200884
_publ_section_title
;
 <small>DL</small>-Valinium trichloroacetate at 123K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o279
_journal_page_last               o281
_journal_paper_doi               10.1107/S1600536802002751
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C5 H12 N O2 1+, C2 Cl3 O2 1-'
_chemical_formula_moiety         'C5 H12 N O2 1+, C2 Cl3 O2 1-'
_chemical_formula_sum            'C7 H12 Cl3 N O4'
_chemical_formula_weight         280.53
_chemical_name_common            'DL-valinium trichloroacetate'
_chemical_name_systematic
;
DL-valinium trichloroacetate
;
_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
_cell_angle_alpha                106.50(3)
_cell_angle_beta                 97.50(3)
_cell_angle_gamma                95.80(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2380(14)
_cell_length_b                   8.4150(17)
_cell_length_c                   10.303(2)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      2.5
_cell_volume                     590.2(2)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 1999)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full .969
_diffrn_measured_fraction_theta_max .969
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_av_sigmaI/netI    .0152
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7923
_diffrn_reflns_theta_full        30.67
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    .770
_exptl_absorpt_correction_T_max  .89
_exptl_absorpt_correction_T_min  .68
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      1.60
_exptl_crystal_density_method    'floatation in bromoform and xylene'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             288
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .15
_refine_diff_density_max         .61
_refine_diff_density_min         -.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.3602P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .080
_refine_ls_wR_factor_ref         .083
_reflns_number_gt                3204
_reflns_number_total             3537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6100.cif
_cod_data_source_block           I
_cod_database_code               2200884
_cod_database_fobs_code          2200884