(<i>E</i>)-1,1'-(Diazene-1,2-diyl)bis(cyclohexane-1-carbonitrile)
Begum, Farzana; Twamley, Brendan; Baker, Robert J.; IUCrData 2 (2017) x170369–; doi:10.1107/S2414314617003698

data_1545554
_publ_section_title
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 (<i>E</i>)-1,1'-(Diazene-1,2-diyl)bis(cyclohexane-1-carbonitrile)
;
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170369
_journal_paper_doi               10.1107/S2414314617003698
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C14 H20 N4'
_chemical_formula_moiety         'C14 H20 N4'
_chemical_formula_sum            'C14 H20 N4'
_chemical_formula_weight         244.34
_chemical_name_common            VAZO-88
_chemical_name_systematic
;
(<i>E</i>)-1,1'-(Diazene-1,2-diyl)bis(cyclohexane-1-carbonitrile)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 110.372(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8740(19)
_cell_length_b                   21.077(7)
_cell_length_c                   5.974(2)
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.48
_cell_measurement_theta_min      4.20
_cell_volume                     693.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7548
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.678
_diffrn_reflns_theta_min         8.188
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.4078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                1213
_reflns_number_total             1299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4139sup1.cif
_cod_data_source_block           I
_cod_database_code               1545554
_cod_database_fobs_code          1545554
_shelx_hkl_checksum              36066
_shelx_res_checksum              85061