{[μ-Bis(salicylidene)-1,3-propanediaminato]-bis(3,5-dimethylpyridine)nickel(II)}diiodozinc(II)
Arıcı, Cengiz; Ercan, Filiz; Atakol, Orhan; Akay, Abdülkadir; Ülkü, Dinçer; Acta Crystallographica Section C 55 (1999) 928–930; doi:10.1107/S0108270199002802

data_2008606
_publ_section_title
{[\m-Bis(salicylidene)-1,3-propanediaminato]-bis(3,5-dimethylpyridine)nickel(II)}diiodozinc(II)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              928
_journal_page_last               930
_journal_paper_doi               10.1107/S0108270199002802
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C17 H16 N2 O2) (C7 H9 N)2 ZnI2]'
_chemical_formula_moiety         'C31 H34 I2 N4 Ni O2 Zn'
_chemical_formula_sum            'C31 H34 I2 N4 Ni O2 Zn'
_chemical_formula_weight         872.53
_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                90.000
_cell_angle_beta                 103.000(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.4282(11)
_cell_length_b                   18.7170(12)
_cell_length_c                   19.6325(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.02
_cell_measurement_theta_min      9.97
_cell_volume                     3375.7(5)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6333
_diffrn_reflns_theta_max         25.44
_diffrn_standards_decay_%        '-4 (corrected)'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.7167
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4461
_refine_ls_R_factor_obs          .025
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;weight:
w = 1/[\s^2^(F) + (0.02F)^2^ + 0.15]
except w = 0 if F^2^ < cutoff \\times \sF^2^, where cutoff is 3.0
;
_refine_ls_wR_factor_obs         .033
_reflns_number_observed          4461
_reflns_number_total             5561
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            os1045.cif
_cod_data_source_block           nizni2lu
_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               2008606