(Di-2-pyridyl sulfide-κ^2^<i>N</i>,<i>N</i>')diiodidozinc(II)
Wriedt, Mario; Jeß, Inke; Näther, Christian; Acta Crystallographica Section E 64 (2008) m11–m11; doi:10.1107/S1600536807062502

data_2216947
_publ_section_title
;
 (Di-2-pyridyl sulfide-\k^2^<i>N</i>,<i>N</i>')diiodidozinc(II)
;
_journal_coeditor_code           BT2649
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m11
_journal_page_last               m11
_journal_paper_doi               10.1107/S1600536807062502
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn I2 (C10 H8 N2 S)]'
_chemical_formula_moiety         'C10 H8 I2 N2 S Zn'
_chemical_formula_sum            'C10 H8 I2 N2 S Zn'
_chemical_formula_weight         507.41
_chemical_name_systematic
;
(Di-2-pyridyl sulfide-\k^2^N,N')diiodidozinc(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   13.9418(8)
_cell_length_b                   10.9742(10)
_cell_length_c                   9.1913(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      11.15
_cell_volume                     1406.27(18)
_computing_cell_refinement       'IPDS (Stoe, 1998b)'
_computing_data_collection       'IPDS (Stoe, 1998b)'
_computing_data_reduction        'IPDS (Stoe, 1998b)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       '\f scans'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11604
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.261
_exptl_absorpt_correction_T_max  0.4636
_exptl_absorpt_correction_T_min  0.3521
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe, 1998a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.864
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0526P)^2^+0.1693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                1535
_reflns_number_total             1784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2649.cif
_cod_data_source_block           I
_cod_database_code               2216947
_cod_database_fobs_code          2216947