Tris(ethylenediamine-κ^2^<i>N,N</i>')zinc(II) bis[2,3-dimercaptobutenedinitrile(2‒)-κ^2^<i>S,S</i>']zincate(II)
Fu, Ai-Yun; Wang, Da-Qi; Yu, Tao; Acta Crystallographica Section E 60 (2004) m1736–m1737; doi:10.1107/S160053680402714X

data_2204456
_publ_section_title
;
 Tris(ethylenediamine-\k^2^<i>N,N</i>')zinc(II)
 bis[2,3-dimercaptobutenedinitrile(2--)-\k^2^<i>S,S</i>']zincate(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1736
_journal_page_last               m1737
_journal_paper_doi               10.1107/S160053680402714X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C2 H8 N2)3] [Zn (C4 N2 S2)2]'
_chemical_formula_moiety         'C6 H24 N6 Zn 2+, C8 N4 S4 Zn 2-'
_chemical_formula_sum            'C14 H24 N10 S4 Zn2'
_chemical_formula_weight         591.41
_chemical_name_systematic
;
Tris(ethylenediamine-\k^2^N,N')zinc(II)
bis[2,3-dimercaptobutenedinitrile(2-)-\k^2^S,S']zincate(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0231(12)
_cell_length_b                   14.269(3)
_cell_length_c                   14.559(3)
_cell_measurement_reflns_used    1781
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.646
_cell_measurement_theta_min      2.620
_cell_volume                     2497.7(8)
_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, 1997a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12094
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  0.8043
_exptl_absorpt_correction_T_min  0.5998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.753
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0649P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                1150
_reflns_number_total             2158
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6385.cif
_cod_data_source_block           I
_cod_original_cell_volume        2497.8(8)
_cod_database_code               2204456
_cod_database_fobs_code          2204456