4-Chloro-2-[(<i>E</i>)-(4-nitrophenyl)diazenyl]phenol
Aslanov, Leonid A.; Paseshnichenko, Ksenia A.; Yatsenko, Alexandr V.; Acta Crystallographica Section E 65 (2009) o497–; doi:10.1107/S1600536809003675

data_2221067
_publ_section_title
;
 4-Chloro-2-[(<i>E</i>)-(4-nitrophenyl)diazenyl]phenol
;
_journal_coeditor_code           GK2186
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o497
_journal_paper_doi               10.1107/S1600536809003675
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H8 Cl N3 O3'
_chemical_formula_moiety         'C12 H8 Cl N3 O3'
_chemical_formula_sum            'C12 H8 Cl N3 O3'
_chemical_formula_weight         277.66
_chemical_name_systematic
;
4-Chloro-2-[(<i>E</i>)-(4-nitrophenyl)diazenyl]phenol
;
_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                90.00
_cell_angle_beta                 92.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.008(5)
_cell_length_b                   4.817(2)
_cell_length_c                   12.862(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.83
_cell_measurement_theta_min      16.82
_cell_volume                     1176.4(7)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction
;
PROFIT (Streltsov & Zavodnik, 1989) routine of WinGX (Farrugia,
1999)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'nonprofiled \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  0.0
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2567
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.563
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.563
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0372
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2110
_reflns_number_total             2567
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2186.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221067
_cod_database_fobs_code          2221067