2-Bromo-4-chloro-6-(4-fluorophenyliminomethyl)phenol
Puthilibai, G.; Vasudhevan, S.; Rajagopal, G.; Acta Crystallographica Section E 64 (2008) o1333–; doi:10.1107/S1600536808017443

data_2218737
_publ_section_title
;
 2-Bromo-4-chloro-6-(4-fluorophenyliminomethyl)phenol
;
_journal_coeditor_code           IM2067
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1333
_journal_paper_doi               10.1107/S1600536808017443
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H8 Br Cl F N O'
_chemical_formula_moiety         'C13 H8 Br Cl F N O'
_chemical_formula_sum            'C13 H8 Br Cl F N O'
_chemical_formula_weight         328.56
_chemical_name_systematic
;
2-Bromo-4-chloro-6-(4-fluorophenyliminomethyl)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                69.545(2)
_cell_angle_beta                 70.820(2)
_cell_angle_gamma                62.341(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2274(3)
_cell_length_b                   8.6566(3)
_cell_length_c                   10.8880(4)
_cell_measurement_reflns_used    5635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.7
_cell_volume                     630.48(4)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16111
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.93
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  0.5732
_exptl_absorpt_correction_T_min  0.4512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0708P)^2^+0.3467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2533
_reflns_number_total             3975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2067.cif
_cod_data_source_block           I
_cod_database_code               2218737
_cod_database_fobs_code          2218737