{[μ-Bis(salicylidene)-1,3-propanediaminato]bis(<i>N,N</i>-dimethylformamide)nickel(II)}diiodozinc(II)
Leyla Tatar; Acta Crystallographica Section E 58 (2002) m231–m233; doi:10.1107/S1600536802007493

data_2201169
_publ_section_title
{[\m-Bis(salicylidene)-1,3-propanediaminato]bis(<i>N,N</i>-dimethylformamide)nickel(II)}diiodozinc(II)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m231
_journal_page_last               m233
_journal_paper_doi               10.1107/S1600536802007493
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Zn I2 Ni (C17 H16 N2 O2) (C3 H7 N O)2]'
_chemical_formula_moiety         'C23 H30 I2 N4 Ni O4 Zn'
_chemical_formula_sum            'C23 H30 I2 N4 Ni O4 Zn'
_chemical_formula_weight         804.39
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 98.727(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6018(11)
_cell_length_b                   15.3204(15)
_cell_length_c                   18.2690(17)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.05
_cell_measurement_theta_min      10.43
_cell_volume                     2933.0(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_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 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3420
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.598
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.508
_refine_ls_abs_structure_details '(Flack, 1983), 175 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0505P)^2^+4.1535P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                3064
_reflns_number_total             3420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6128.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2201169
_cod_database_fobs_code          2201169