[2-Oxido-1-naphthaldehyde (2-hydroxybenzoyl)hydrazonato]pyridinenickel(II)
Ming-Li Liu; Jian-Min Dou; Da-Qi Wang; Da-Cheng Li; Acta Crystallographica Section E 61 (2005) m1366–m1367; doi:10.1107/S1600536805018672

data_2206146
_publ_section_title
;
 [2-Oxido-1-naphthaldehyde
 (2-hydroxybenzoyl)hydrazonato]pyridinenickel(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1366
_journal_page_last               m1367
_journal_paper_doi               10.1107/S1600536805018672
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C18 H12 N2 O3) (C5 H5 N)]'
_chemical_formula_moiety         'C23 H17 N3 Ni O3'
_chemical_formula_sum            'C23 H17 N3 Ni O3'
_chemical_formula_weight         442.11
_chemical_name_systematic
;
[2-Oxido-1-naphthaldehyde (2-hydroxybenzoyl)hydrazonato]pyridinenickel(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.474(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.768(4)
_cell_length_b                   8.164(3)
_cell_length_c                   20.428(7)
_cell_measurement_reflns_used    3286
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.527
_cell_measurement_theta_min      2.35
_cell_volume                     1891.5(11)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9346
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.8747
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0172P)^2^+0.829P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                2558
_reflns_number_total             3321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6433.cif
_cod_data_source_block           I
_cod_original_cell_volume        1891.5(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206146
_cod_database_fobs_code          2206146