Conformation of cationic <i>N</i>,<i>N</i>-dimethylglycine in dimethylglycinium trifluoroacetate
Rodrigues, V. H.; Paixão, J. A.; Costa, M. M. R. R.; Matos Beja, A.; Acta Crystallographica Section C 57 (2001) 417–420; doi:10.1107/S0108270101000087

data_2011914
_publ_section_title
;
 Conformation of cationic <i>N</i>,<i>N</i>-dimethylglycine in
 dimethylglycinium trifluoroacetate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              417
_journal_page_last               420
_journal_paper_doi               10.1107/S0108270101000087
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C4 H10 N O2 1+, C2 F3 O2 1-'
_chemical_formula_moiety         'C4 H10 N O2 1+, C2 F3 O2 1-'
_chemical_formula_sum            'C6 H10 F3 N O4'
_chemical_formula_weight         217.15
_chemical_name_common            'dimethylglycinium trifluoroacetate'
_chemical_name_systematic
;
 1-Carboxy-N,N-dimethylmethanaminium trifluoroacetate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4286(5)
_cell_length_b                   12.1213(12)
_cell_length_c                   14.6271(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.18
_cell_measurement_theta_min      7.60
_cell_volume                     1849.0(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PLATON (Spek, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_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 .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4r'
_diffrn_measurement_method       'profile data from \w-2\q'
_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  .026
_diffrn_reflns_av_sigmaI/netI    .0109
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2039
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .26
_refine_diff_density_max         .318
_refine_diff_density_min         -.215
_refine_ls_extinction_coef       .0037(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          .052
_refine_ls_R_factor_gt           .037
_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^)+(0.0432P)^2^+1.2200P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .105
_reflns_number_gt                1313
_reflns_number_total             1631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1450.cif
_cod_data_source_block           I
_cod_database_code               2011914
_cod_database_fobs_code          2011914