<i>trans</i>-Bis[(2<i>E</i>)-3-(<i>N,N</i>-dimethylamino)-1-(2-pyridyl)prop-2-en-1-one]diisothiocyanatonickel(II)
Gai-Xian Li; Jian-Qing Li; Xu-Zhen Kang; Acta Crystallographica Section E 61 (2005) m410–m411; doi:10.1107/S1600536805002795

data_2205057
_publ_section_title
<i>trans</i>-Bis[(2<i>E</i>)-3-(<i>N,N</i>-dimethylamino)-1-(2-pyridyl)prop-2-en-1-one]diisothiocyanatonickel(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m410
_journal_page_last               m411
_journal_paper_doi               10.1107/S1600536805002795
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (N C S)2 (C10 H12 N2 O)2]'
_chemical_formula_moiety         'C22 H24 N6 Ni O2 S2'
_chemical_formula_sum            'C22 H24 N6 Ni O2 S2'
_chemical_formula_weight         527.30
_chemical_name_systematic
;
trans-Bis[(2E)-3-(N,N-dimethylamino)-1-(2-pyridyl)prop-2-en-1-
one]diisothiocyanatonickel(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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.614(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.086(4)
_cell_length_b                   10.635(5)
_cell_length_c                   14.519(7)
_cell_measurement_reflns_used    912
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      3.41
_cell_volume                     1213.5(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 1998)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1123
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6213
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.8560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0482P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                1325
_reflns_number_total             2217
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6198.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205057
_cod_database_fobs_code          2205057