<i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium trifluoroacetate
Pereira Silva, P. S.; Cardoso, C.; Ramos Silva, M.; Paixão, J. A.; Acta Crystallographica Section E 63 (2007) o501–o503; doi:10.1107/S1600536806055899

data_2212052
_publ_section_title
;
 <i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium trifluoroacetate
;
_journal_coeditor_code           BT2230
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o501
_journal_page_last               o503
_journal_paper_doi               10.1107/S1600536806055899
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H18 N3 +, C2 F3 O2 -'
_chemical_formula_moiety         'C19 H18 N3 +, C2 F3 O2 -'
_chemical_formula_sum            'C21 H18 F3 N3 O2'
_chemical_formula_weight         401.38
_chemical_name_systematic
;
N,N',N''-Triphenylguanidinium trifluoroacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.052(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9905(8)
_cell_length_b                   14.9348(13)
_cell_length_c                   14.1194(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.66
_cell_measurement_theta_min      7.61
_cell_volume                     2043.7(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7224
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+1.7521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                1507
_reflns_number_total             3601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2230.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212052
_cod_database_fobs_code          2212052