Chain and ring motifs in 4-carboxyphenylammonium trifluoroacetate
S. Athimoolam; S. Natarajan; Acta Crystallographica Section E 63 (2007) o1910–o1912; doi:10.1107/S1600536807012688

data_2213020
_publ_section_title
;
 Chain and ring motifs in 4-carboxyphenylammonium trifluoroacetate
;
_journal_coeditor_code           SJ2250
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1910
_journal_page_last               o1912
_journal_paper_doi               10.1107/S1600536807012688
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H8 N O2 + , C2 F3 O2 -'
_chemical_formula_moiety         'C7 H8 N O2 + , C2 F3 O2 -'
_chemical_formula_sum            'C9 H8 F3 N O4'
_chemical_formula_weight         251.16
_chemical_name_common
;
 p-Carboxylphenylammonium trifluoroacetate
;
_chemical_name_systematic
;
4-Carboxyphenylammonium 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           SHELXTL/PC
_cell_angle_alpha                83.699(11)
_cell_angle_beta                 77.811(9)
_cell_angle_gamma                84.415(15)
_cell_formula_units_Z            2
_cell_length_a                   6.8050(10)
_cell_length_b                   8.202(2)
_cell_length_c                   9.378(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.37
_cell_measurement_theta_min      9.14
_cell_volume                     507.1(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), PLATON (Spek, 2003) and Mercury
(Version 1.4.1;
Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2724
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9338
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      1.630(10)
_exptl_crystal_density_method
;
flotation using a mixture of carbon tetrachloride and bromoform
;
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0486P)^2^+0.1718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                1273
_reflns_number_total             2177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2250.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2213020
_cod_database_fobs_code          2213020