(<i>E</i>)-1,2-Bis(5-chloro-6-methylpyridin-2-yl)diazene
Odabaşoğlu, Mustafa; Arslan, Figen; Ölmez, Halis; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o3654–o3654; doi:10.1107/S1600536807036793

data_2214832
_publ_section_title
;
 (<i>E</i>)-1,2-Bis(5-chloro-6-methylpyridin-2-yl)diazene
;
_journal_coeditor_code           PV2018
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3654
_journal_page_last               o3654
_journal_paper_doi               10.1107/S1600536807036793
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H10 Cl2 N4'
_chemical_formula_moiety         'C12 H10 Cl2 N4'
_chemical_formula_sum            'C12 H10 Cl2 N4'
_chemical_formula_weight         281.14
_chemical_name_common            2,2'-Azobis(6-methyl-5-chloropyridine)
_chemical_name_systematic
;
(E)-1,2-Bis(5-chloro-6-methylpyridin-2-yl)diazene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9501(7)
_cell_length_b                   11.4298(9)
_cell_length_c                   13.9491(12)
_cell_measurement_reflns_used    7309
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.30
_cell_volume                     1267.53(19)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7309
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0534
_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^)+(0.1012P)^2^+0.5449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                1253
_reflns_number_total             1500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2018.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H10 Cl2 N4 '
_cod_database_code               2214832
_cod_database_fobs_code          2214832