Bis[2-hydroxy-<i>N</i>'-(3-phenylprop-2-enylidene)benzohydrazidato-κ^2^<i>N</i>',<i>O</i>]bis(methanol-κ<i>O</i>)nickel(II) and bis[2-hydroxy-<i>N</i>'-(3-phenylprop-2-enylidene)benzohydrazidato-κ^2^<i>N</i>',<i>O</i>]bis(pyridine-κ<i>N</i>)nickel(II)
Xue, Mei-Xiang; Liu, Shi-Xiong; Acta Crystallographica Section C 64 (2008) m190–m193; doi:10.1107/S0108270108006240

data_2016580
_publ_section_title
;Bis[2-hydroxy-<i>N</i>'-(3-phenylprop-2-enylidene)benzohydrazidato-\k^2^<i>N</i>',<i>O</i>]bis(methanol-\k<i>O</i>)nickel(II)
 and
 bis[2-hydroxy-<i>N</i>'-(3-phenylprop-2-enylidene)benzohydrazidato-\k^2^<i>N</i>',<i>O</i>]bis(pyridine-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           BM3048
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m190
_journal_page_last               m193
_journal_paper_doi               10.1107/S0108270108006240
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C16 H13 N2 O2)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C42 H36 N6 Ni O4'
_chemical_formula_sum            'C42 H36 N6 Ni O4'
_chemical_formula_weight         747.48
_chemical_name_systematic
;
bis[2-hydroxy-N'-(3-phenylprop-2-enylidene)benzohydrazidato-
\k^2^N,O]bis(pyridine-\kN)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           SHELXL97
_cell_angle_alpha                78.02(2)
_cell_angle_beta                 82.59(3)
_cell_angle_gamma                79.00(3)
_cell_formula_units_Z            1
_cell_length_a                   7.699(6)
_cell_length_b                   9.814(5)
_cell_length_c                   12.412(7)
_cell_measurement_reflns_used    4060
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.05
_cell_volume                     896.6(10)
_computing_cell_refinement
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8839
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0493P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                3177
_reflns_number_total             4060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3048.cif
_cod_data_source_block           II
_cod_database_code               2016580
_cod_database_fobs_code          2016580