{3-Methyl-2-[(1-oxido-2-naphthyl)methylideneamino-κ^2^<i>O</i>,<i>N</i>]butanoato-κ<i>O</i>}(1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II)
Peng, Qin-Long; Zhao, Gan-Qing; Chen, Li-Hua; Xue, Ling-Wei; Acta Crystallographica Section E 66 (2010) m1127–m1128; doi:10.1107/S1600536810032472

data_2227726
_publ_section_title
;
 {3-Methyl-2-[(1-oxido-2-naphthyl)methylideneamino-\k^2^<i>O</i>,<i>N</i>]butanoato-\k<i>O</i>}(1<i>H</i>-pyrazole-\k<i>N</i>^2^)nickel(II)
;
_journal_coeditor_code           JJ2044
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1127
_journal_page_last               m1128
_journal_paper_doi               10.1107/S1600536810032472
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C16 H15 N O3) (C3 H4 N2)]'
_chemical_formula_moiety         'C19 H19 N3 Ni O3'
_chemical_formula_sum            'C19 H19 N3 Ni O3'
_chemical_formula_weight         396.08
_chemical_name_systematic
;
{3-Methyl-2-[(1-oxido-2-naphthyl)methylideneamino-
\k^2^<i>O</i>,<i>N</i>]butanoato-\k<i>O</i>}(1<i>H</i>-pyrazole-
\k<i>N</i>^2^)nickel(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5089(11)
_cell_length_b                   16.6194(16)
_cell_length_c                   18.9934(19)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.40
_cell_volume                     3632.9(6)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18967
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.7720
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.363
_refine_ls_abs_structure_details
'Flack (1983), <b>2792 Friedel pairs [PLEASE CHECK]</b>'
_refine_ls_abs_structure_Flack   -0.015(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0469P)^2^+0.9539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                4910
_reflns_number_total             6400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2044.cif
_cod_data_source_block           I
_cod_database_code               2227726
_cod_database_fobs_code          2227726