(<i>E</i>)-1-[2-(2-Cyanophenyl)diazen-2-ium-1-yl]naphthalen-2-olate
Bougueria, Hassiba; Benaouida, Mohamed Amine; Bouacida, Sofiane; el kader Bouchoul, Abd; Acta Crystallographica Section E 69 (2013) o1175–o1176; doi:10.1107/S1600536813017261

data_2238268
_publ_section_title
;
 (<i>E</i>)-1-[2-(2-Cyanophenyl)diazen-2-ium-1-yl]naphthalen-2-olate
;
_journal_coeditor_code           SU2616
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1175
_journal_page_last               o1176
_journal_paper_doi               10.1107/S1600536813017261
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H11 N3 O'
_chemical_formula_moiety         'C17 H11 N3 O'
_chemical_formula_sum            'C17 H11 N3 O'
_chemical_formula_weight         273.29
_chemical_name_systematic
;
(<i>E</i>)-1-[2-(2-Cyanophenyl)diazen-2-ium-1-yl]naphthalen-2-olate
;
_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                111.562(2)
_cell_angle_beta                 90.536(2)
_cell_angle_gamma                100.779(2)
_cell_formula_units_Z            4
_cell_length_a                   7.1296(3)
_cell_length_b                   12.9532(7)
_cell_length_c                   15.6181(8)
_cell_measurement_reflns_used    4069
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.69
_cell_volume                     1312.92(11)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0365
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18729
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                3859
_reflns_number_total             6021
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2616.cif
_cod_data_source_block           I
_cod_database_code               2238268
_cod_database_fobs_code          2238268