μ-1,2-Di-4-pyridylethane-κ^2^<i>N</i>:<i>N</i>'-bis[bis(<i>N</i>,<i>N</i>-diisopropyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')zinc(II)]
Avila, Vanessa; Tiekink, Edward R. T.; Acta Crystallographica Section E 64 (2008) m680–; doi:10.1107/S1600536808010003

data_2218251
_publ_section_title
\m-1,2-Di-4-pyridylethane-\k^2^<i>N</i>:<i>N</i>'-bis[bis(<i>N</i>,<i>N</i>-diisopropyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')zinc(II)]
_journal_coeditor_code           SJ2481
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m680
_journal_paper_doi               10.1107/S1600536808010003
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn2 (C7 H14 N1 S2)4 (C12 H12 N2)]'
_chemical_formula_moiety         'C40 H68 N6 S8 Zn2'
_chemical_formula_sum            'C40 H68 N6 S8 Zn2'
_chemical_formula_weight         1020.22
_chemical_name_systematic
;
\m-1,2-Di-4-pyridylethane-\k^2^<i>N</i>:<i>N</i>'-
bis[bis(<i>N</i>,<i>N</i>-diisopropyldithiocarbamato-
\k^2^<i>S</i>,<i>S</i>')zinc(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 90.756(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.645(5)
_cell_length_b                   15.464(5)
_cell_length_c                   17.567(4)
_cell_measurement_reflns_used    17064
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.1
_cell_volume                     5065(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \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  0.040
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52873
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.040
_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^)+(0.0347P)^2^+4.0808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                9945
_reflns_number_total             10501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2481.cif
_cod_data_source_block           I
_cod_original_cell_volume        5064(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218251
_cod_database_fobs_code          2218251