5,5'-Di-4-pyridyl-2,2'-(5-<i>tert</i>-butyl-<i>m</i>-phenylene)bis(1,3,4-oxadiazole)
Ono, Katsuhiko; Tsukamoto, Kenichi; Tomura, Masaaki; Acta Crystallographica Section E 65 (2009) o1873–; doi:10.1107/S1600536809027056

data_2222856
_publ_section_title
5,5'-Di-4-pyridyl-2,2'-(5-<i>tert</i>-butyl-<i>m</i>-phenylene)bis(1,3,4-oxadiazole)
_journal_coeditor_code           RN2057
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1873
_journal_paper_doi               10.1107/S1600536809027056
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H20 N6 O2'
_chemical_formula_moiety         'C24 H20 N6 O2'
_chemical_formula_sum            'C24 H20 N6 O2'
_chemical_formula_weight         424.46
_chemical_melting_point          529
_chemical_name_systematic
;
5,5'-Di-4-pyridyl-2,2'-(5-<i>tert</i>-butyl-<i>m</i>-
phenylene)bis(1,3,4-oxadiazole)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.635(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8778(10)
_cell_length_b                   14.767(3)
_cell_length_c                   25.298(6)
_cell_measurement_reflns_used    1816
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1929
_cell_volume                     2195.7(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)r'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 2004)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_sigmaI/netI    0.1232
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16667
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.2652
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                1548
_reflns_number_total             4956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2057.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222856
_cod_database_fobs_code          2222856