Interactions between dimers of {1,1'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]di-2-naphtholato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}nickel(II)
Blagus, Anita; Kaitner, Branko; Acta Crystallographica Section C 65 (2009) m455–m458; doi:10.1107/S0108270109044503

data_2017434
_publ_section_title
;Interactions between dimers of
 {1,1'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]di-2-naphtholato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}nickel(II)
;
_journal_coeditor_code           GD3313
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m455
_journal_page_last               m458
_journal_paper_doi               10.1107/S0108270109044503
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C28 H18 N2 O2)]'
_chemical_formula_moiety         'C28 H18 N2 Ni O2'
_chemical_formula_sum            'C28 H18 N2 Ni O2'
_chemical_formula_weight         473.15
_chemical_name_systematic
;
{1,1'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]di-2-naphtholato-
\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9769(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8669(3)
_cell_length_b                   7.57650(10)
_cell_length_c                   16.4065(2)
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3.8
_cell_volume                     1953.23(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST97 (Nardelli, 1996) and
Mercury (Version 1.4; Macrae <i>et al.</i>,  2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11136
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         3.78
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.93596
_exptl_absorpt_correction_T_min  0.66734
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          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^)+(0.0321P)^2^+3.1247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                3694
_reflns_number_total             4227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gd3313.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017434
_cod_database_fobs_code          2017434