Bis(3-acetylpyridine-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)nickel(II)
Werner, Julia; Boeckmann, Jan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m441–m442; doi:10.1107/S1600536812008860

data_2234295
_publ_section_title
;
 Bis(3-acetylpyridine-\k<i>N</i>)bis(methanol-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           JJ2122
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m441
_journal_page_last               m442
_journal_paper_doi               10.1107/S1600536812008860
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (N C S)2 (C7 H7 N O) (C H4 O)2]'
_chemical_formula_moiety         'C18 H22 N4 Ni O4 S2'
_chemical_formula_sum            'C18 H22 N4 Ni O4 S2'
_chemical_formula_weight         481.23
_chemical_name_systematic
;
Bis(3-acetylpyridine-\k<i>N</i>)bis(methanol-
\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)nickel(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                 96.782(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7088(7)
_cell_length_b                   14.6893(9)
_cell_length_c                   9.6887(8)
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.53
_cell_volume                     1089.44(15)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2008)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2008)'
_computing_data_reduction        '<i>XRED32</i> (Stoe & Cie, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       '\f scans'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9642
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.655
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2041
_reflns_number_total             2555
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2122.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234295
_cod_database_fobs_code          2234295