[<i>N</i>-(8-Quinolylmethyl)iminodiethanol-κ^4^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>']bis(thiocyanato-κ<i>N</i>)nickel(II) monohydrate
Song, Rui-Feng; Wang, Yu-Hong; Acta Crystallographica Section E 64 (2008) m12–m12; doi:10.1107/S1600536807062526

data_2217278
_publ_section_title
;[<i>N</i>-(8-Quinolylmethyl)iminodiethanol-\k^4^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>']bis(thiocyanato-\k<i>N</i>)nickel(II)
 monohydrate
;
_journal_coeditor_code           SG2198
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m12
_journal_page_last               m12
_journal_paper_doi               10.1107/S1600536807062526
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (N C S)2 (C14 H18 N2 O2)] , H2 O'
_chemical_formula_moiety         'C16 H18 N4 Ni O2 S2, H2 O'
_chemical_formula_sum            'C16 H20 N4 Ni O3 S2'
_chemical_formula_weight         439.19
_chemical_name_systematic
;
[N-(8-Quinolylmethyl)iminodiethanol-\k^4^N,N',O,O']bis(thiocyanato-
\kN)nickel(II) monohydrate
;
_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                 115.460(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.693(6)
_cell_length_b                   10.142(4)
_cell_length_c                   13.965(6)
_cell_measurement_reflns_used    783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.58
_cell_volume                     1878.9(13)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8517
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.800256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0367P)^2^+0.8315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2673
_reflns_number_total             3783
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2198.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217278
_cod_database_fobs_code          2217278