(Methanol-κ<i>O</i>){1-[2-(piperazin-4-ium-1-yl-κ<i>N</i>^1^)ethyliminomethyl-κ<i>N</i>]naphthalen-2-olato-κ<i>O</i>}bis(thiocyanato-κ<i>N</i>)nickel(II) methanol monosolvate
Li, Pin-Ai; Acta Crystallographica Section E 68 (2012) m549–; doi:10.1107/S1600536812013773

data_2234625
_publ_section_title
;
 (Methanol-\k<i>O</i>){1-[2-(piperazin-4-ium-1-yl-\k<i>N</i>^1^)ethyliminomethyl-\k<i>N</i>]naphthalen-2-olato-\k<i>O</i>}bis(thiocyanato-\k<i>N</i>)nickel(II)
 methanol monosolvate
;
_journal_coeditor_code           HB6710
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m549
_journal_paper_doi               10.1107/S1600536812013773
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ni (C17 H21 N3 O1) (N C S)2 (C H4 O)], C H4 O'
_chemical_formula_moiety         'C20 H25 N5 Ni O2 S2, C H4 O'
_chemical_formula_sum            'C21 H29 N5 Ni O3 S2'
_chemical_formula_weight         522.32
_chemical_name_systematic
;
(Methanol-\k<i>O</i>){1-[2-(piperazin-4-ium-1-yl-
\k<i>N</i>^1^)ethyliminomethyl-\k<i>N</i>]naphthalen-2-olato-
\k<i>O</i>}bis(thiocyanato-\k<i>N</i>)nickel(II) methanol monosolvate
;
_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                 116.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7420(19)
_cell_length_b                   15.304(3)
_cell_length_c                   18.302(5)
_cell_measurement_reflns_used    888
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     2452.3(10)
_computing_cell_refinement       'SAINT (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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scan'
_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  0.1533
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16581
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0920
_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^)+(0.0864P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                2354
_reflns_number_total             4196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6710.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234625
_cod_database_fobs_code          2234625