Bond length–bond order relations and calculated geometries for some benzenoid aromatics, including phenanthridine. Structures of 5,6-dimethylphenanthridinium triflate, [<i>N</i>-(6-phenanthridinylmethyl)-aza-18-crown-6-κ^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''',<i>O</i>''''](picrate-κ^2^-<i>O</i>,<i>O</i>')potassium, and [<i>N</i>,<i>N</i>'-bis(6-phenanthridinyl-κ<i>N</i>-methyl)-7,16-diaza-18-crown-6-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']sodium iodide dichloromethane solvate
Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Alihodžić, Sulejman; Trinajstić, Nenad; Acta Crystallographica Section B 52 (1996) 823–837; doi:10.1107/S0108768196006337

data_2101611
_publ_section_title
;Bond length--bond order relations and calculated geometries for some
 benzenoid aromatics, including phenanthridine. Structures of
 5,6-dimethylphenanthridinium triflate,
 [<i>N</i>-(6-phenanthridinylmethyl)-aza-18-crown-6-\k^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''',<i>O</i>''''](picrate-\k^2^-<i>O</i>,<i>O</i>')potassium,
 and
 [<i>N</i>,<i>N</i>'-bis(6-phenanthridinyl-\k<i>N</i>-methyl)-7,16-diaza-18-crown-6-\k^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']sodium
 iodide dichloromethane solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              823
_journal_page_last               837
_journal_paper_doi               10.1107/S0108768196006337
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C15 H14 N 1+,C F3 S O3 1-'
_chemical_formula_sum            'C16 H14 F3 N O3 S'
_chemical_formula_weight         357.36
_chemical_name_systematic
;
5,6-dimethylphenanthridinium triflate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.63(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.8160(10)
_cell_length_b                   23.687(3)
_cell_length_c                   9.966(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     1541.7(5)
_computing_cell_refinement
'CAD4 (Enraf Nonius 1988) software <CELDIM> routine'
_computing_data_collection       'EXPRESS-CAD4 (Enraf Nonius 1992) software'
_computing_data_reduction        'SDP (Frenz, 1982)'
_computing_molecular_graphics
;
PLATON93 (Spek, 1982, 1990) & ORTEP (Johnson, 1965), PLUTON93 (Spek 1991)
;
_computing_publication_material  'PLATON93 (Spek 1982, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985, 1990)'
_diffrn_ambient_temperature      295(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focused sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3471
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.84
_refine_ls_hydrogen_treatment
'refall, except H10, H30, H90 refU, H511, H512, H513, H611, H612, H613 noref'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         1663
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         <0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.8752/[\s^2^(F~o~) + 0.00232(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1663
_reflns_number_total             2405
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            na0076.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 0.8752/[\s^2^(F~o~) +
0.00232(F~o~^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.8752/[\s^2^(F~o~) + 0.00232(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1541.6(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2101611