<i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium bromide
Pereira Silva, P. S.; Ramos Silva, M.; Paixão, J. A.; Matos Beja, A.; Acta Crystallographica Section E 63 (2007) o2524–o2526; doi:10.1107/S1600536807017370

data_2213136
_publ_section_title
;
 <i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium bromide
;
_journal_coeditor_code           BI2178
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2524
_journal_page_last               o2526
_journal_paper_doi               10.1107/S1600536807017370
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H18 N3 +, Br -'
_chemical_formula_moiety         'C19 H18 N3 +, Br -'
_chemical_formula_sum            'C19 H18 Br N3'
_chemical_formula_weight         368.27
_chemical_name_systematic
;
N,N',N''-Triphenylguanidinium bromide
;
_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                 100.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9129(19)
_cell_length_b                   16.195(5)
_cell_length_c                   7.902(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      9.9
_cell_volume                     1752.9(9)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7432
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        9.5
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0349P)^2^+0.9948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                2716
_reflns_number_total             4040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2178.cif
_cod_data_source_block           I
_cod_original_cell_volume        1752.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213136
_cod_database_fobs_code          2213136