Role of weak hydrogen bonds in the crystal structures of phenazine, 5,10-dihydrophenazine and their 1:1 and 3:1 molecular complexes
Thalladi, Venkat R.; Smolka, Tanja; Gehrke, Annette; Boese, Roland; Sustmann, Reiner; New Journal of Chemistry 24 (2000) 143–; doi:10.1039/a908744c

data_7051258
_publ_section_title
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 Role of weak hydrogen bonds in the crystal structures of phenazine,
 5,10-dihydrophenazine and their 1:1 and 3:1 molecular complexes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              143
_journal_paper_doi               10.1039/a908744c
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         3(C12H8N2).(C12H10N2)
_chemical_formula_sum            'C48 H34 N8'
_chemical_formula_weight         722.83
_chemical_name_common
;
3:1 molecular complex of phenazine and 5,10-dihydrophenazine
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.522(2)
_cell_angle_beta                 80.196(3)
_cell_angle_gamma                77.597(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0262(15)
_cell_length_b                   9.6761(15)
_cell_length_c                   11.2416(18)
_cell_measurement_reflns_used    1082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.91
_cell_volume                     908.7(3)
_computing_cell_refinement       'Siemens SAINT program Vers.4.050'
_computing_data_collection       'Siemens SMART CCD area detector system'
_computing_data_reduction        'Siemens SAINT program Vers.4.050'
_computing_molecular_graphics    'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_publication_material  'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_structure_refinement  'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_structure_solution    'Siemens SHELXTL Vers.5.03, SGI-Version'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Siemens SMART CCD area detector system'
_diffrn_measurement_method
;
 Fullsphere data collection
 in omega at 0.3 deg scan width, 120 frames, phi=0 deg
 in phi at 0.3 deg scan width
 four runs with 600 frames, omega = 135,143,156,169 (deg)
;
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3221
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number
' area detector data, no standard reflections'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+0.0916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                1296
_reflns_number_total             2294
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            a908744c.txt
_cod_data_source_block           complex-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+0.0916P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1181P)^2^+0.0916P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7051258