2-[(2,6-Diisopropylphenyl)iminomethyl]-4-iodophenol
Balamurugan, P.; Raja, K. Kanmani; Bilal, I. Mohammed; Chakkaravarthi, G.; Rajagopal, G.; Acta Crystallographica Section E 68 (2012) o1915–; doi:10.1107/S1600536812023653

data_2235215
_publ_section_title
;
 2-[(2,6-Diisopropylphenyl)iminomethyl]-4-iodophenol
;
_journal_coeditor_code           RK2360
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1915
_journal_paper_doi               10.1107/S1600536812023653
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H22 I N O'
_chemical_formula_moiety         'C19 H22 I N O'
_chemical_formula_sum            'C19 H22 I N O'
_chemical_formula_weight         407.28
_chemical_name_systematic
;
2-[(2,6-Diisopropylphenyl)iminomethyl]-4-iodophenol
;
_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           SHELXL97
_cell_angle_alpha                83.065(2)
_cell_angle_beta                 84.860(3)
_cell_angle_gamma                76.408(2)
_cell_formula_units_Z            4
_cell_length_a                   5.9891(2)
_cell_length_b                   12.4270(5)
_cell_length_c                   25.8832(10)
_cell_measurement_reflns_used    10508
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      0.79
_cell_volume                     1855.00(12)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2004)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2004)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2004)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans '
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45699
_diffrn_reflns_theta_full        29.77
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         0.79
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.7238
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         10505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0464P)^2^+1.3528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                7252
_reflns_number_total             10505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2360.cif
_cod_data_source_block           I
_cod_database_code               2235215
_cod_database_fobs_code          2235215