A square-planar Ni^II^ complex with an asymmetric coordination of a novel polynucleative 2,6-diacetylpyridine bis{[2-(hydroxyimino)propanoyl]hydrazone} ligand
Plutenko, Maxym V.; Moroz, Yurii S.; Sliva, Tetyana Yu.; Haukka, Matti; Fritsky, Igor O.; Acta Crystallographica Section C 64 (2008) m137–m139; doi:10.1107/S0108270108003065

data_2016476
_publ_section_title
;
 A square-planar Ni^II^ complex with an asymmetric coordination of a
 novel polynucleative 2,6-diacetylpyridine
 bis{[2-(hydroxyimino)propanoyl]hydrazone} ligand
;
_journal_coeditor_code           FA3126
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m137
_journal_page_last               m139
_journal_paper_doi               10.1107/S0108270108003065
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C15 H17 N7 O4)] , C2 H6 O S , H2 O'
_chemical_formula_moiety         'C15 H17 N7 Ni O4 , C2 H6 O S , H2 O'
_chemical_formula_sum            'C17 H25 N7 Ni O6 S'
_chemical_formula_weight         514.21
_chemical_name_systematic
;(2,6-Diacetylpyridine
 bis{[2-(hydroxyimino)propanoyl]hydrazone}(2-)]nickel(II)
dimethyl sulfoxide
 solvate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                74.652(2)
_cell_angle_beta                 84.472(2)
_cell_angle_gamma                73.641(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3076(2)
_cell_length_b                   11.1899(5)
_cell_length_c                   13.9875(6)
_cell_measurement_reflns_used    13132
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     1058.04(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18361
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '[SADABS (Version 2.10; Sheldrick, 2003)]'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+1.8037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3008
_reflns_number_total             4128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3126.cif
_cod_data_source_block           I
_cod_database_code               2016476
_cod_database_fobs_code          2016476