Dibromido-2κ^2^<i>Br</i>-bis(4-methylpyridine-1κ<i>N</i>){μ-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato-1κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':2κ^2^<i>O</i>,<i>O</i>'}nickel(II)zinc(II)
Tatar Yıldırım, Leyla; Atakol, Orhan; Acta Crystallographica Section E 63 (2007) m2676–m2677; doi:10.1107/S1600536807048581

data_2215992
_publ_section_title
Dibromido-2\k^2^<i>Br</i>-bis(4-methylpyridine-1\k<i>N</i>){\m-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato-1\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':2\k^2^<i>O</i>,<i>O</i>'}nickel(II)zinc(II)
_journal_coeditor_code           HK2335
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2676
_journal_page_last               m2677
_journal_paper_doi               10.1107/S1600536807048581
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni Zn Br2 (C17 H16 N2 O2) (C6 H7 N)2]'
_chemical_formula_moiety         'C29 H30 Br2 N4 Ni O2 Zn'
_chemical_formula_sum            'C29 H30 Br2 N4 Ni O2 Zn'
_chemical_formula_weight         750.45
_chemical_name_systematic
;
Dibromido-2\k^2^Br-bis(4-methylpyridine-1\kN){\m-2,2'-[propane-1,3-
diylbis(nitrilomethylidyne)]diphenolato-
1\k^4^O,N,N',O':2\k^2^O,O'}nickel(II)zinc(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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
_cell_angle_beta                 114.382(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.357(3)
_cell_length_b                   9.2130(7)
_cell_length_c                   18.3269(15)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      10.17
_cell_volume                     2976.9(6)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3381
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.423
_refine_ls_abs_structure_details 'Flack (1983), with 95 Friedel pairs'
_refine_ls_abs_structure_Flack   0.25(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3379
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1221P)^2^+7.1119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                2118
_reflns_number_total             3379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2335.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2215992
_cod_database_fobs_code          2215992