4-[(<i>E</i>)-(5-<i>tert</i>-Butyl-2-hydroxyphenyl)diazenyl]benzoic acid benzene hemisolvate
Basu Baul, Tushar S.; Paul, Anup; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o540–; doi:10.1107/S1600536810003880

data_2225278
_publ_section_title
;
 4-[(<i>E</i>)-(5-<i>tert</i>-Butyl-2-hydroxyphenyl)diazenyl]benzoic
 acid benzene hemisolvate
;
_journal_coeditor_code           HG2642
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o540
_journal_paper_doi               10.1107/S1600536810003880
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H18 N2 O3, 0.5C6 H6'
_chemical_formula_moiety         'C17 H18 N2 O3, 0.5(C6 H6)'
_chemical_formula_sum            'C20 H21 N2 O3'
_chemical_formula_weight         337.39
_chemical_name_systematic
;
4-[(<i>E</i>)-(5-<i>tert</i>-Butyl-2-hydroxyphenyl)diazenyl]benzoic acid
benzene hemisolvate
;
_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                81.326(2)
_cell_angle_beta                 88.992(2)
_cell_angle_gamma                71.355(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0960(2)
_cell_length_b                   7.3578(3)
_cell_length_c                   20.6562(7)
_cell_measurement_reflns_used    2230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      3.0
_cell_volume                     867.37(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11445
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0815P)^2^+0.0458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.157
_reflns_number_gt                1888
_reflns_number_total             3053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2642.cif
_cod_data_source_block           I
_cod_original_cell_volume        867.37(5)
_cod_database_code               2225278
_cod_database_fobs_code          2225278