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_2101612
_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         'C32 H36 K1 N5 O12'
_chemical_formula_sum            'C32 H36 K N5 O12'
_chemical_formula_weight         721.76
_chemical_name_systematic
;
(N-(6-phenanthridinylmethyl)-aza-18-crown-6)(picrato-O,O')potassium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.390(10)
_cell_angle_beta                 88.290(10)
_cell_angle_gamma                75.780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1890(10)
_cell_length_b                   11.786(2)
_cell_length_c                   15.805(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      21
_cell_volume                     1648.2(4)
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7501
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         74
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.20
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.73
_refine_ls_hydrogen_treatment
'refall, except H10, H20, H23, H25, H30, H40, H70, H80, H90, H100 refU'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         3346
_refine_ls_R_factor_obs          0.04
_refine_ls_shift/esd_max         <0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.6721/[\s^2^(F~o~) + 0.00032(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.04
_reflns_number_observed          3346
_reflns_number_total             4502
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            na0076.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.6721/[\s^2^(F~o~) +
0.00032(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 = 1.6721/[\s^2^(F~o~) + 0.00032(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C32 H36 K1 N5 O12'
_cod_database_code               2101612