(4,4'-Dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(dimethyl sulfoxide-κ<i>O</i>)diiodidozinc(II)
Yousefi, Mohammad; Acta Crystallographica Section E 66 (2010) m1594–m1595; doi:10.1107/S1600536810046763

data_2228401
_publ_section_title
;
 (4,4'-Dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(dimethyl
 sulfoxide-\k<i>O</i>)diiodidozinc(II)
;
_journal_coeditor_code           HY2375
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1594
_journal_page_last               m1595
_journal_paper_doi               10.1107/S1600536810046763
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn I2 (C12 H12 N2) (C2 H6 O S)]'
_chemical_formula_moiety         'C14 H18 I2 N2 O1 S1 Zn1'
_chemical_formula_sum            'C14 H18 I2 N2 O S Zn'
_chemical_formula_weight         581.56
_chemical_name_systematic
;
(4,4'-Dimethyl-2,2'-bipyridine-\k^2^N,N')(dimethyl sulfoxide-\kO)
diiodidozinc(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                90.00
_cell_angle_beta                 102.908(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6173(7)
_cell_length_b                   15.5424(11)
_cell_length_c                   14.8976(10)
_cell_measurement_reflns_used    21034
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.42
_cell_volume                     1944.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.1125
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21034
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    4.544
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.111
_refine_diff_density_min         -2.866
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1105P)^2^+1.1190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                4246
_reflns_number_total             5243
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2375.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H18 I2 N2 O1 S1 Zn1'
_cod_database_code               2228401
_cod_database_fobs_code          2228401