Bis{2,4-dibromo-6-[(<i>E</i>)-(4-fluorobenzyl)iminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>}zinc
Zhang, Dingjun; Yu, Hong; Jin, Yue-Bao; Lei, Ke-Wei; Acta Crystallographica Section E 68 (2012) m1424–; doi:10.1107/S1600536812043930

data_2236174
_publ_section_title
;
 Bis{2,4-dibromo-6-[(<i>E</i>)-(4-fluorobenzyl)iminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>}zinc
;
_journal_coeditor_code           DS2215
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1424
_journal_paper_doi               10.1107/S1600536812043930
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C14 H9 Br2 F N O)2]'
_chemical_formula_moiety         'C28 H18 Br4 F2 N2 O2 Zn'
_chemical_formula_sum            'C28 H18 Br4 F2 N2 O2 Zn'
_chemical_formula_weight         837.43
_chemical_name_systematic
;
Bis{2,4-dibromo-6-[(<i>E</i>)-(4-fluorobenzyl)iminomethyl]phenolato-
\k^2^<i>N</i>,<i>O</i>}zinc
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.490(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6277(11)
_cell_length_b                   9.8273(3)
_cell_length_c                   13.0879(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.82
_cell_volume                     1364.9(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16865
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    6.799
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.240
_refine_ls_abs_structure_details 'Flack (1983), 1307 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0207P)^2^+0.6898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                2733
_reflns_number_total             2785
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2215.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'C 2Y'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2236174
_cod_database_fobs_code          2236174