(<i>E</i>)-1-(2-Phenyldiazen-2-ium-1-yl)naphthalen-2-olate
Bougueria, Hassiba; Chetioui, Souheyla; Boudraa, Issam; el kader Bouchoul, Abd; Bouaoud, Salah Eddine; Acta Crystallographica Section E 69 (2013) o1335–o1336; doi:10.1107/S1600536813020102

data_2238453
_publ_section_title
;
 (<i>E</i>)-1-(2-Phenyldiazen-2-ium-1-yl)naphthalen-2-olate
;
_journal_coeditor_code           XU5718
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1335
_journal_page_last               o1336
_journal_paper_doi               10.1107/S1600536813020102
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H12 N2 O1'
_chemical_formula_moiety         'C16 H12 N2 O1'
_chemical_formula_sum            'C16 H12 N2 O'
_chemical_formula_weight         248.28
_chemical_name_systematic
;
(<i>E</i>)-1-(2-Phenyldiazen-2-ium-1-yl)naphthalen-2-olate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 94.140(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0800(12)
_cell_length_b                   13.5170(13)
_cell_length_c                   7.0080(4)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      0.998
_cell_volume                     1235.80(18)
_computing_cell_refinement       'KappaCCD Server Software (Nonius, 1999)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1999)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4092
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.1130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                1546
_reflns_number_total             2139
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5718.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H12 N2 O1'
_cod_database_code               2238453
_cod_database_fobs_code          2238453