{1-[2-(Piperidin-1-yl)ethyliminomethyl]-2-naphtholato}thiocyanatonickel(II)
Yun-Peng Diao; Kun Li; Shan-Shan Huang; Li Lv; Ke-Xin Liu; Acta Crystallographica Section E 63 (2007) m2426–m2426; doi:10.1107/S1600536807041505

data_2215276
_publ_section_title
;
 {1-[2-(Piperidin-1-yl)ethyliminomethyl]-2-naphtholato}thiocyanatonickel(II)
;
_journal_coeditor_code           SJ2338
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2426
_journal_page_last               m2426
_journal_paper_doi               10.1107/S1600536807041505
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C18 H21 N2 O) (N C S)]'
_chemical_formula_moiety         'C19 H21 N3 Ni O S'
_chemical_formula_sum            'C19 H21 N3 Ni O S'
_chemical_formula_weight         398.16
_chemical_name_systematic
;
{1-[2-(Piperidin-1-yl)ethyliminomethyl]-2-naphtholato}thiocyanatonickel(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.663(2)
_cell_length_b                   12.530(3)
_cell_length_c                   13.484(3)
_cell_measurement_reflns_used    539
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     1830.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1344
_diffrn_reflns_av_sigmaI/netI    0.1635
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15376
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.8238
_exptl_absorpt_correction_T_min  0.7974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0720
_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^)+(0.0415P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                2157
_reflns_number_total             4144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2338.cif
_cod_data_source_block           I
_cod_original_cell_volume        1830.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215276
_cod_database_fobs_code          2215276