2-{(<i>E</i>)-[(3-Iodo-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol
Pekdemir, Merve; Işık, Şamil; Alaman Ağar, Ayşen; Acta Crystallographica Section E 68 (2012) o2148–; doi:10.1107/S1600536812026876

data_2235553
_publ_section_title
;
 2-{(<i>E</i>)-[(3-Iodo-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol
;
_journal_coeditor_code           LR2067
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2148
_journal_paper_doi               10.1107/S1600536812026876
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H11 F3 I N O2'
_chemical_formula_moiety         'C15 H11 F3 I N O2'
_chemical_formula_sum            'C15 H11 F3 I N O2'
_chemical_formula_weight         421.15
_chemical_name_systematic
;
2-{(<i>E</i>)-[(3-Iodo-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol
;
_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                86.970(6)
_cell_angle_beta                 86.386(6)
_cell_angle_gamma                78.087(5)
_cell_formula_units_Z            2
_cell_length_a                   4.6733(3)
_cell_length_b                   6.6441(5)
_cell_length_c                   25.2825(19)
_cell_measurement_reflns_used    18957
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      1.61
_cell_volume                     765.94(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -31
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_exptl_absorpt_correction_T_min  0.3892
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
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_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.383
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_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.1093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2806
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2067.cif
_cod_data_source_block           I
_cod_original_cell_volume        765.95(10)
_cod_database_code               2235553
_cod_database_fobs_code          2235553