{[μ-Bis(salicylidene)-1,3-propanediaminato]bis(3,5-dimethylpyridine)nickel(II)}dibromozinc(II)
Ülkü, Dinçer; Kaynak, F. Betül; Atakol, Orhan; Acta Crystallographica Section E 58 (2002) m251–m253; doi:10.1107/S1600536802007456

data_2201164
_publ_section_title
{[\m-Bis(salicylidene)-1,3-propanediaminato]bis(3,5-dimethylpyridine)nickel(II)}dibromozinc(II)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m251
_journal_page_last               m253
_journal_paper_doi               10.1107/S1600536802007456
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni Zn Br2 (C17 H16 N2 O2) (C7 H9 N)2]'
_chemical_formula_moiety         'C31 H34 Br2 N4 Ni O2 Zn'
_chemical_formula_sum            'C31 H34 Br2 N4 Ni O2 Zn'
_chemical_formula_weight         778.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 102.358(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.2033(8)
_cell_length_b                   18.8786(13)
_cell_length_c                   19.1011(15)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.01
_cell_measurement_theta_min      10.73
_cell_volume                     3241.8(5)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6102
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.6
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.93
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5746
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0621P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                3651
_reflns_number_total             5746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6123.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201164
_cod_database_fobs_code          2201164