A molecular salt of tricyanomethanide anion and a N,N′-dianisylphenazinium dication: cooperative affects of methoxy⋯methoxy and CN⋯N+ intermolecular contacts
McKay, Scott E.; Wheeler, Kraig A.; Blackstock, Silas C.; CrystEngComm 8 (2006) 129–; doi:10.1039/b516674h

data_7203229
_publ_section_title
;
 A molecular salt of tricyanomethanide anion and a
 N,N&#x2032;-dianisylphenazinium dication: cooperative affects of
 methoxy&#x22EF;methoxy and C&#xE002;N&#x22EF;N+ intermolecular
 contacts
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              129
_journal_paper_doi               10.1039/b516674h
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C28 H26 N2 O4, C4 N3 '
_chemical_formula_sum            'C32 H26 N5 O4'
_chemical_formula_weight         544.58
_chemical_name_systematic
;
2,7-Dimethoxy-5,10-bis(p-anisyl)-5,10-dihydrophenazine tricyanomethanide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4791(9)
_cell_length_b                   21.8079(12)
_cell_length_c                   7.8598(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2730.3(5)
_computing_cell_refinement       'Bruker SMART v5.625 (Bruker, 2001a)'
_computing_data_collection       'Bruker SMART v5.625 (Bruker, 2001a)'
_computing_data_reduction
;
Bruker SAINT v6.36A (Bruker, 2002), Bruker XPREP v6.12 (Bruker, 2001b)
;
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'X-SEED, Barbour, 2001'
_computing_structure_refinement  'Bruker SHELXTL v6.14 (Bruker, 2000)'
_computing_structure_solution    'Bruker SHELXTL v6.14 (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7248
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  variable
_diffrn_standards_number         453
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0871P)^2^+1.4252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                1834
_reflns_number_total             2497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516674h.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2730.2(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203229