Bis{2-(5-hydroxy-2-[1-(hydroxyimino)ethyl]phenolato-κ^2^<i>O</i>^1^,<i>N</i>}nickel(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate
Dang, Yan-Qiu; Acta Crystallographica Section E 65 (2009) m1305–; doi:10.1107/S1600536809039257

data_2224026
_publ_section_title
;Bis{2-(5-hydroxy-2-[1-(hydroxyimino)ethyl]phenolato-\k^2^<i>O</i>^1^,<i>N</i>}nickel(II)
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           TK2537
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1305
_journal_paper_doi               10.1107/S1600536809039257
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C8 H8 N O3)2], 2C3 H7 N O'
_chemical_formula_moiety         'C16 H16 N2 Ni O6, 2(C3 H7 N O)'
_chemical_formula_sum            'C22 H30 N4 Ni O8'
_chemical_formula_weight         537.21
_chemical_name_systematic
;
Bis{2-(5-hydroxy-2-[1-(hydroxyimino)ethyl]phenolato-
\k^2^<i>O</i>^1^,<i>N</i>}nickel(II) <i>N</i>,<i>N</i>-dimethylformamide
disolvate
;
_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_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                 99.1290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2905(10)
_cell_length_b                   5.8649(4)
_cell_length_c                   15.9345(12)
_cell_measurement_reflns_used    5624
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.2
_cell_volume                     1226.32(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6243
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.4293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                2067
_reflns_number_total             2398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2537.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224026
_cod_database_fobs_code          2224026