Bis[4-(<i>n</i>-octyloxy)phenyl]diazene oxide
Das, Purak; Neogi, Debatra Narayan; Upreti, Shailesh; Mandal, Pradip Kumar; Bandyopadhyay, Pinaki; Acta Crystallographica Section E 61 (2005) o3602–o3604; doi:10.1107/S1600536805031363

data_2207322
_publ_section_title
;
 Bis[4-(<i>n</i>-octyloxy)phenyl]diazene oxide
;
_journal_coeditor_code           OB6591
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3602
_journal_page_last               o3604
_journal_paper_doi               10.1107/S1600536805031363
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C28 H42 N2 O3'
_chemical_formula_sum            'C28 H42 N2 O3'
_chemical_formula_weight         454.64
_chemical_name_systematic
;
Bis[4-(n-octyloxy)phenyl]diazene oxide
;
_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                93.706(3)
_cell_angle_beta                 98.370(3)
_cell_angle_gamma                105.294(3)
_cell_formula_units_Z            4
_cell_length_a                   7.9763(14)
_cell_length_b                   13.666(3)
_cell_length_c                   26.241(5)
_cell_measurement_reflns_used    4767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.33
_cell_volume                     2713.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19801
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.995000
_exptl_absorpt_correction_T_min  0.969923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0709
_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^)+(0.0927P)^2^+0.2585P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                6035
_reflns_number_total             9516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6591.cif
_cod_data_source_block           I
_cod_database_code               2207322
_cod_database_fobs_code          2207322