Bis(μ-piperidine-1-dithiocarboxylato-κ^2^<i>S</i>:<i>S</i>')[bis(piperidine-1-dithiocarboxylato-κ^2^<i>S</i>,<i>S</i>')zinc(II)]
Shaheen, Farkhanda; Gieck, Christine; Badshah, Amin; Kaleem Khosa, Muhammad; Acta Crystallographica Section E 62 (2006) m1186–m1187; doi:10.1107/S1600536806015479

data_2209178
_publ_section_title
Bis(\m-piperidine-1-dithiocarboxylato-\k^2^<i>S</i>:<i>S</i>')[bis(piperidine-1-dithiocarboxylato-\k^2^<i>S</i>,<i>S</i>')zinc(II)]
_journal_coeditor_code           HB2040
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1186
_journal_page_last               m1187
_journal_paper_doi               10.1107/S1600536806015479
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn2 (C6 H10 N S2)4]'
_chemical_formula_moiety         'C24 H40 N4 S8 Zn2'
_chemical_formula_sum            'C24 H40 N4 S8 Zn2'
_chemical_formula_weight         771.83
_chemical_melting_point          503
_chemical_name_systematic
;
Bis(\m-piperidine-1-dithiocarboxylato-\k^2^S:S')[bis(piperidine-1-
dithiocarboxylato-\k^2^S,S')zinc(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.343(17)
_cell_angle_beta                 97.502(15)
_cell_angle_gamma                112.87(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7109(19)
_cell_length_b                   9.624(2)
_cell_length_c                   11.3166(16)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      3.82
_cell_volume                     824.5(3)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.6225
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5594
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         4.27
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0367P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                1918
_reflns_number_total             2913
_reflns_threshold_expression     I>2s\s(I)
_cod_data_source_file            hb2040.cif
_cod_data_source_block           I
_cod_database_code               2209178
_cod_database_fobs_code          2209178