β-Alaninium trichloroacetate at 105K
K. Rajagopal; R. V. Krishnakumar; M. Subha Nandhini; A. Mostad; S. Natarajan; Acta Crystallographica Section E 59 (2003) o206–o208; doi:10.1107/S1600536803001107

data_2202200
_publ_section_title
;
 \b-Alaninium trichloroacetate at 105K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o206
_journal_page_last               o208
_journal_paper_doi               10.1107/S1600536803001107
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C3 H8 N O2 1+, C2 Cl3 O2 1-'
_chemical_formula_moiety         'C3 H8 N O2 1+, C2 Cl3 O2 1-'
_chemical_formula_sum            'C5 H8 Cl3 N O4'
_chemical_formula_weight         252.47
_chemical_name_common            '\b-alaninium trichloroacetate'
_chemical_name_systematic
;
 \b-alaninium trichloroacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8049(14)
_cell_length_b                   21.100(4)
_cell_length_c                   6.8968(14)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     985.3(3)
_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    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12338
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         1024
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      1.69
_exptl_crystal_density_method
'floatation in a mixture of xylene and bromoform'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.394
_refine_ls_extinction_coef       0.0067(14)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.031P)^2^+2.3578P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2350
_reflns_number_total             2442
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6133.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202200
_cod_database_fobs_code          2202200