{1-[(2-Morpholin-4-ylethylimino-κ^2^<i>N</i>,<i>N</i>')methyl]naphthalen-2-olato-κ<i>O</i>}(thiocyanato-<i>N</i>)nickel(II)
Yun-Peng Diao; Yuan-Zhi Wang; Ming-Dong Wang; Kun Li; Acta Crystallographica Section E 63 (2007) m2494–m2494; doi:10.1107/S1600536807043073

data_2215321
_publ_section_title
{1-[(2-Morpholin-4-ylethylimino-\k^2^<i>N</i>,<i>N</i>')methyl]naphthalen-2-olato-\k<i>O</i>}(thiocyanato-<i>N</i>)nickel(II)
_journal_coeditor_code           AT2382
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2494
_journal_page_last               m2494
_journal_paper_doi               10.1107/S1600536807043073
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C17 H19 N2 O2 ) (N C S )]'
_chemical_formula_moiety         'C18 H19 N3 Ni O2 S'
_chemical_formula_sum            'C18 H19 N3 Ni O2 S'
_chemical_formula_weight         400.13
_chemical_name_systematic
;
{1-[(2-Morpholin-4-ylethylimino-\k^2^N,N')methyl]naphthalen-2-olato-\kO}
(thiocyanato-N)nickel(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.648(3)
_cell_length_b                   12.647(3)
_cell_length_c                   21.915(4)
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.4
_cell_volume                     3505.5(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28592
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7069
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0577P)^2^+0.5788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                3012
_reflns_number_total             4028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2382.cif
_cod_data_source_block           I
_cod_original_cell_volume        3505.5(12)
_cod_database_code               2215321
_cod_database_fobs_code          2215321