(1,10-Phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(2,2,6,6-tetramethylheptane-3,5-dionato-κ^2^<i>O</i>,<i>O</i>')nickel(II)
Branko Kaitner; Krešo Mesarek; Ernest Meštrović; Acta Crystallographica Section E 64 (2008) m230–m231; doi:10.1107/S160053680706672X

data_2217171
_publ_section_title
(1,10-Phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(2,2,6,6-tetramethylheptane-3,5-dionato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
_journal_coeditor_code           LH2569
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m230
_journal_page_last               m231
_journal_paper_doi               10.1107/S160053680706672X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C11 H19 O2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C34 H46 N2 Ni O4'
_chemical_formula_sum            'C34 H46 N2 Ni O4'
_chemical_formula_weight         605.44
_chemical_name_systematic
(1,10-Phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(2,2,6,6-tetramethylheptane-3,5-dionato-\k^2^O,O')nickel(II)
_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           SHELXL-97
_cell_angle_alpha                89.69(2)
_cell_angle_beta                 83.48(2)
_cell_angle_gamma                79.63(3)
_cell_formula_units_Z            2
_cell_length_a                   10.054(2)
_cell_length_b                   10.386(3)
_cell_length_c                   16.717(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1705.8(7)
_computing_cell_refinement       'XRED (Stoe & Cie, 1994)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1994)'
_computing_data_reduction        'XRED (Stoe & Cie, 1994)'
_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_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Philips Stoe upgrade'
_diffrn_measurement_method       \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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7711
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7451
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.3734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                5139
_reflns_number_total             7451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2569.cif
_cod_data_source_block           I
_cod_database_code               2217171
_cod_database_fobs_code          2217171