Mono- and di-nuclear nickel(II) complexes with mixed N/S-donor ligands: Syntheses, structures and physical properties
Panjaa, Anangamohan; Eichhorn, David M; Inorganica Chimica Acta 391 (2012) 88–92; doi:10.1016/j.ica.2012.04.042

data_1507913
_publ_section_title
;
 Mono- and di-nuclear nickel(II) complexes with mixed N/S-donor ligands:
 Syntheses, structures and physical properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              88
_journal_page_last               92
_journal_paper_doi               10.1016/j.ica.2012.04.042
_journal_volume                  391
_journal_year                    2012
_chemical_formula_sum            'C28 H22 N6 Ni2 S4'
_chemical_formula_weight         688.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 112.298(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   27.562(5)
_cell_length_b                   7.963(3)
_cell_length_c                   13.303(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2701.4(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997) and Mercury (CCDC)'
_computing_publication_material  'shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33279
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.7932
_exptl_absorpt_correction_T_min  0.5436
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                2876
_reflns_number_total             4121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            complex1.cif
_cod_data_source_block           ap0017mc
_cod_original_cell_volume        2701(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1507913