Interplay of hydrogen bonding and aromatic ring interactions in supramolecular complexes of phenazine with N,N′-bis(2-pyridyl)aryldiamines
Gdaniec, Maria; Bensemann, Igor; Połoński, Tadeusz; CrystEngComm 7 (2005) 433–; doi:10.1039/b503023d

data_7216103
_publ_section_title
;
 Interplay of hydrogen bonding and aromatic ring interactions in
 supramolecular complexes of phenazine with
 N,N&#x2032;-bis(2-pyridyl)aryldiamines
;
_journal_issue                   71
_journal_name_full               CrystEngComm
_journal_page_first              433
_journal_paper_doi               10.1039/b503023d
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C22 H18 N4 O2 S, C12 H8 N2'
_chemical_formula_sum            'C34 H26 N6 O2 S'
_chemical_formula_weight         582.67
_chemical_melting_point          204.5(5)
_chemical_name_common
;N,N'-Bis(2-pyridyl)-4,4'-sulphonyldianiline phenazine 1:1
complex
;
_chemical_name_systematic
;
N,N'-Bis(2-pyridyl)-4,4'-sulphonyldianiline phenazine 1:1 complex
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.831(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1875(8)
_cell_length_b                   8.7245(5)
_cell_length_c                   23.0060(13)
_cell_measurement_reflns_used    4833
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     2787.2(3)
_computing_cell_refinement       'KM4RED, Version 1.157a, 1999'
_computing_data_collection       'KM4CCD, Version 1.157a, 1999'
_computing_data_reduction        'KM4RED, Version 1.157a, 1999'
_computing_molecular_graphics
;
Stereochemical Workstation, Siemens Analytical X-Ray Instruments,
Inc., 1989.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM4CCD diffractometer'
_diffrn_measurement_method       '\o scan'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14433
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.17
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                3383
_reflns_number_total             4909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503023d.txt
_cod_data_source_block           3-phz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '204-205' was changed to '204.5(5)' -
the average value was taken and precision was
estimated.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom,difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7216103