<i>N</i>,<i>N</i>',<i>N</i>''-Triphenyl-1,3,5-triaminobenzene and its σ complex on protonation: a stable <i>N</i>,<i>N</i>',<i>N</i>''-triphenyl-2,4,6-triaminocyclohexadienylium cation
Glatzhofer, D. T.; Khan, M. A.; Acta Crystallographica Section C 49 (1993) 2128–2133; doi:10.1107/S0108270193005025

data_2001168
_publ_section_title
;
 <i>N</i>,<i>N</i>',<i>N</i>''-Triphenyl-1,3,5-triaminobenzene and its
 \s complex on protonation: a stable
 <i>N</i>,<i>N</i>',<i>N</i>''-triphenyl-2,4,6-triaminocyclohexadienylium
 cation
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2128
_journal_page_last               2133
_journal_paper_doi               10.1107/S0108270193005025
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C24 H22 N3 +,C7 H7 O3 S -'
_chemical_formula_sum            'C31 H29 N3 O3 S'
_chemical_formula_weight         523.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.15(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.469(4)
_cell_length_b                   19.264(6)
_cell_length_c                   9.814(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     2707.8(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4747
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark red-orange'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.17
_refine_ls_goodness_of_fit_obs   1.3
_refine_ls_hydrogen_treatment    'refall isotropically'
_refine_ls_number_parameters     '2 blocks, Np = 343 & 117'
_refine_ls_number_reflns         1742
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [1/\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          1745
_reflns_number_total             4747
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br1033.cif
_cod_data_source_block           br1033_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [1/\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = [1/\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2707.9
_cod_original_formula_sum        'C31 H29 N3 O3 S1'
_cod_database_code               2001168