(E)-4-Iodo-2-[(phenylimino)methyl]phenol
Swetha, G.; Ida Malarselvi, R.; Ramachandra Raja, C.; Thiruvalluvar, A.; Priscilla, J.; IUCrData 4 (2019) x190788–; doi:10.1107/S2414314619007880

data_1551244
_publ_section_title
;
 (E)-4-Iodo-2-[(phenylimino)methyl]phenol
;
_journal_coeditor_code           TK4058
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x190788
_journal_paper_doi               10.1107/S2414314619007880
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C13 H10 I N O'
_chemical_formula_moiety         'C13 H10 I N O'
_chemical_formula_sum            'C13 H10 I N O'
_chemical_formula_weight         323.12
_chemical_name_systematic        (<i>E</i>)-4-Iodo-2-[(phenylimino)methyl]phenol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0848(8)
_cell_length_b                   26.422(3)
_cell_length_c                   6.2664(7)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.75
_cell_measurement_theta_min      2.88
_cell_volume                     1173.0(2)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2018)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX3 CMOS'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0554
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13051
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.977
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.2870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.904
_refine_diff_density_min         -1.223
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1256P)^2^+10.5304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                2043
_reflns_number_total             2057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4058sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1173.1(2)
_cod_database_code               1551244
_cod_database_fobs_code          1551244
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.687
_shelx_hkl_checksum              47076
_shelx_res_checksum              56286