Tris(ethylenediamine-κ^2^<i>N,N</i>')zinc(II) bis(1,2-dicyanoethylenedithiolato-κ^2^<i>S,S</i>')nickelate(II)
Ai-Yun Fu; Da-Qi Wang; Yu, Tao; Acta Crystallographica Section E 60 (2004) m1939–m1940; doi:10.1107/S1600536804029629

data_2204830
_publ_section_title
;
 Tris(ethylenediamine-\k^2^<i>N,N</i>')zinc(II)
 bis(1,2-dicyanoethylenedithiolato-\k^2^<i>S,S</i>')nickelate(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1939
_journal_page_last               m1940
_journal_paper_doi               10.1107/S1600536804029629
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C2 H8 N2)3] [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         'C6 H24 N6 Zn 2+, C8 N4 Ni S4 2-'
_chemical_formula_sum            'C14 H24 N10 Ni S4 Zn'
_chemical_formula_weight         584.75
_chemical_name_systematic
;
Tris(ethylenediamine-\k^2^N,N')zinc(II)
bis(1,2-dicyanoethylenedithiolato-\k^2^S,S')nickelate(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.982(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7430(10)
_cell_length_b                   17.0087(19)
_cell_length_c                   16.3138(17)
_cell_measurement_reflns_used    843
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      2.7
_cell_volume                     2396.2(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.071
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6159
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.16
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.049
_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^)+(0.0064P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.064
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                1039
_reflns_number_total             2120
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            ya6227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204830
_cod_database_fobs_code          2204830