Bis(μ-4-methylpiperidine-1-dithiocarboxylato-κ^2^<i>S</i>:<i>S</i>')[bis(4-methylpiperidine-1-dithiocarboxylato-<i>S</i>:<i>S</i>')zinc(II)]
Shaheen, Farkhanda; Gieck, Christine; Badshah, Amin; Acta Crystallographica Section E 62 (2006) m16–m17; doi:10.1107/S1600536805039334

data_2207881
_publ_section_title
Bis(\m-4-methylpiperidine-1-dithiocarboxylato-\k^2^<i>S</i>:<i>S</i>')[bis(4-methylpiperidine-1-dithiocarboxylato-<i>S</i>:<i>S</i>')zinc(II)]
_journal_coeditor_code           SJ6165
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m16
_journal_page_last               m17
_journal_paper_doi               10.1107/S1600536805039334
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn2 (C7 H12 N S2)4]'
_chemical_formula_moiety         'C28 H48 N4 S8 Zn2'
_chemical_formula_sum            'C28 H48 N4 S8 Zn2'
_chemical_formula_weight         827.92
_chemical_melting_point          511
_chemical_name_systematic
;
Bis(\m-4-methylpiperidine-1-dithiocarboxylato-\k^2^S:S')[bis(4-
methylpiperidine-1-dithiocarboxylato-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           SHELXL97
_cell_angle_alpha                108.808(9)
_cell_angle_beta                 107.280(10)
_cell_angle_gamma                101.583(9)
_cell_formula_units_Z            1
_cell_length_a                   8.1806(10)
_cell_length_b                   11.4347(11)
_cell_length_c                   11.9679(12)
_cell_measurement_reflns_used    194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4325
_cell_measurement_theta_min      4.2293
_cell_volume                     955.9(2)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection
'CrysAlis RED [Or CCD?] (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 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7446
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         4.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0674P)^2^+0.1131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                3095
_reflns_number_total             4480
_reflns_threshold_expression     I>2s\s(I)
_cod_data_source_file            sj6165.cif
_cod_data_source_block           I
_cod_database_code               2207881
_cod_database_fobs_code          2207881