Weak intermolecular hydrogen bonding in the pyridine adduct of a nickel(II) complex with a sterically demanding β-diketonate ligand
Nenad Judas̆; Branko Kaitner; Acta Crystallographica Section E 62 (2006) m58–m60; doi:10.1107/S1600536805040043

data_2207913
_publ_section_title
;
 Weak intermolecular hydrogen bonding in the pyridine adduct of a
 nickel(II) complex with a sterically demanding \b-diketonate ligand
;
_journal_coeditor_code           TK6292
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m58
_journal_page_last               m60
_journal_paper_doi               10.1107/S1600536805040043
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C22 H17 O2)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C54 H44 N2 Ni O4'
_chemical_formula_sum            'C54 H44 N2 Ni O4'
_chemical_formula_weight         843.60
_chemical_name_common
;
trans-bis(\a-benzyldibenzoylmethanato)di(pyridine)nickel(II)
;
_chemical_name_systematic
;
trans-bis(2-benzyl-1,3-diphenylpropane-1,3-dionato)dipyridinenickel(II)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 97.900(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8449(11)
_cell_length_b                   15.2308(16)
_cell_length_c                   26.770(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      10.0
_cell_volume                     4379.8(7)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
MERCURY (Version 1.2.1; Bruno <i>et al.</i>,  2002)
RasTop (Valadon, 2004) and POVRay (Version 3.6; Persistence of Vision,
2004)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Planar Graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9686
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        6.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9483
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_gt           0.070
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.159
_reflns_number_gt                3236
_reflns_number_total             9483
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6292.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207913
_cod_database_fobs_code          2207913