{4,4'-Dibromo-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
Ma, Jun-Ying; Acta Crystallographica Section E 64 (2008) m850–; doi:10.1107/S1600536808015602

data_2218517
_publ_section_title
{4,4'-Dibromo-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
_journal_coeditor_code           RZ2218
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m850
_journal_paper_doi               10.1107/S1600536808015602
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C17 H14 Br2 N2 O2)]'
_chemical_formula_moiety         'C17 H14 Br2 N2 O2 Zn'
_chemical_formula_sum            'C17 H14 Br2 N2 O2 Zn'
_chemical_formula_weight         503.49
_chemical_name_systematic
{4,4'-Dibromo-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.910(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.418(6)
_cell_length_b                   8.161(2)
_cell_length_c                   9.524(3)
_cell_measurement_reflns_used    1595
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.5
_cell_volume                     1662.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4709
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    6.296
_exptl_absorpt_correction_T_max  0.152
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.643
_refine_ls_extinction_coef       0.0078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1809
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_max_lt       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^)+(0.0396P)^2^+3.1273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                1444
_reflns_number_total             1809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2218.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218517
_cod_database_fobs_code          2218517