4,4'-[Propane-1,2-diylbis(nitrilomethylidyne)]dibenzonitrile‒4,4'-[ethane-1,2-diylbis(nitrilomethylidyne)]dibenzonitrile [0.796(2)/0.204(2)]
Fun, Hoong-Kun; Kia, Reza; Kargar, Hadi; Acta Crystallographica Section E 64 (2008) o2124–; doi:10.1107/S1600536808031097

data_2219840
_publ_section_title
;4,4'-[Propane-1,2-diylbis(nitrilomethylidyne)]dibenzonitrile--4,4'-[ethane-1,2-diylbis(nitrilomethylidyne)]dibenzonitrile
 [0.796(2)/0.204(2)]
;
_journal_coeditor_code           EZ2140
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2124
_journal_paper_doi               10.1107/S1600536808031097
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '0.796C19 H16 N4, 0.204C18 H14 N4'
_chemical_formula_moiety         '0.796(C19 H16 N4), 0.204(C18 H14 N4)'
_chemical_formula_sum            'C18.81 H15.61 N4'
_chemical_formula_weight         297.68
_chemical_name_systematic
'4,4'-[propane-1,2-diylbis(nitrilomethylidyne)]dibenzonitrile--4,4'-[ethane-1,2-diylbis(nitrilomethylidyne)]dibenzonitrile [0.796(2)/0.204(2)]'
_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                81.8460(10)
_cell_angle_beta                 75.0980(10)
_cell_angle_gamma                67.4210(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2370(2)
_cell_length_b                   9.7769(2)
_cell_length_c                   9.8169(2)
_cell_measurement_reflns_used    6569
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      3.21
_cell_volume                     790.15(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17295
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             313
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0996P)^2^+0.2311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                3746
_reflns_number_total             4628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2140.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2219840
_cod_database_fobs_code          2219840