{[μ-<i>N,N</i>'-Bis(salicylidene)-1,3-propanediaminato](<i>N,N</i>-dimethylformamide)(methanol)nickel(II)}dibromozinc(II)
Leyla Tatar; Atakol, Orhan; Arıcı, Cengiz; Acta Crystallographica Section E 58 (2002) m154–m156; doi:10.1107/S1600536802004658

data_2201160
_publ_section_title
{[\m-<i>N,N</i>'-Bis(salicylidene)-1,3-propanediaminato](<i>N,N</i>-dimethylformamide)(methanol)nickel(II)}dibromozinc(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m154
_journal_page_last               m156
_journal_paper_doi               10.1107/S1600536802004658
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Zn Ni Br2 (C17 H16 N2 O2) (C3 H7 N O) (C H4 O)]'
_chemical_formula_moiety         'C21 H27 Br2 N3 Ni O4 Zn'
_chemical_formula_sum            'C21 H27 Br2 N3 Ni O4 Zn'
_chemical_formula_weight         669.34
_chemical_name_systematic
;
Dibromo-2\k^2^Br-(N,N'-dimethylformamide-1\kO)-(methanole-1\kO)
-\m-[2,2'-[1,3-propandiylbis(nitrilomethylidene)]diphenolato]
1\k^4^O,N,N',O':2\k^2^O,O'-nickel(II)zinc(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5304(12)
_cell_length_b                   14.4184(11)
_cell_length_c                   16.3327(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.20
_cell_measurement_theta_min      10.22
_cell_volume                     2479.8(4)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON2000 (Spek, 2000)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w/2\q 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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2791
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.981
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.612
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.413
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0354P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                1862
_reflns_number_total             2784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6117.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_database_code               2201160
_cod_database_fobs_code          2201160