<i>N</i>,<i>N</i>',<i>N</i>'''-Triphenylguanidinium nitrate
Pereira Silva, P. S.; Paixão, J. A.; Ramos Silva, M.; Matos Beja, A.; Acta Crystallographica Section E 62 (2006) o3073–o3075; doi:10.1107/S1600536806024068

data_2209422
_publ_section_title
;
 <i>N</i>,<i>N</i>',<i>N</i>'''-Triphenylguanidinium nitrate
;
_journal_coeditor_code           BT2116
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3073
_journal_page_last               o3075
_journal_paper_doi               10.1107/S1600536806024068
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H18 N3 +, N O3 -'
_chemical_formula_moiety         'C19 H18 N3 +, N O3 -'
_chemical_formula_sum            'C19 H18 N4 O3'
_chemical_formula_weight         350.37
_chemical_name_systematic
;
N,N',N''-triphenylguanidinium nitrate
;
_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
_cell_angle_alpha                76.285(13)
_cell_angle_beta                 89.264(12)
_cell_angle_gamma                75.609(12)
_cell_formula_units_Z            4
_cell_length_a                   9.783(3)
_cell_length_b                   13.849(3)
_cell_length_c                   14.237(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      9.8
_cell_volume                     1812.9(8)
_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    '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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11545
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin square plate'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0881P)^2^+0.2511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                3901
_reflns_number_total             6704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2116.cif
_cod_data_source_block           I
_cod_original_cell_volume        1812.8(8)
_cod_database_code               2209422
_cod_database_fobs_code          2209422