#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/91/2209106.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209106
loop_
_publ_author_name
'Bhosekar, Gaurav'
'Jeß, Inke'
'Näther, Christian'
_publ_section_title
;
 A redetermination of (acetonitrile-κN)diiodozinc(II)
;
_journal_coeditor_code           BT2080
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1315
_journal_page_last               m1316
_journal_paper_doi               10.1107/S1600536806017600
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C2 H3 N)2 I2]'
_chemical_formula_moiety         'C4 H6 I2 N2 Zn'
_chemical_formula_sum            'C4 H6 I2 N2 Zn'
_chemical_formula_weight         401.28
_chemical_name_systematic
;
Diiodobis(acetonitrile-N)zinc(II)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   8.7049(7)
_cell_length_b                   11.3913(11)
_cell_length_c                   10.5121(11)
_cell_measurement_reflns_used    5962
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1042.38(17)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe, 1998)'
_computing_data_reduction        IPDS
_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      220(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'φ 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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4886
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.215
_exptl_absorpt_correction_T_max  0.7254
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.061
_refine_ls_extinction_coef       0.0041(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0324
_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/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                628
_reflns_number_total             704
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2080.cif
_cod_data_source_block           I
_cod_database_code               2209106
_cod_database_fobs_code          2209106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.0000 0.46469(7) 0.2500 0.0261(3) Uani d S 1
I I1 -0.25249(4) 0.57497(4) 0.2500 0.0389(2) Uani d S 1
N N1 0.0000 0.3449(4) 0.3950(4) 0.0356(11) Uani d S 1
C C1 0.0000 0.2733(5) 0.4677(5) 0.0337(11) Uani d S 1
C C2 0.0000 0.1787(5) 0.5595(6) 0.0500(19) Uani d S 1
H H2A 0.0000 0.2064 0.6458 0.060 Uiso d SR 1
H H2B 0.0899 0.1319 0.5395 0.075 Uiso d R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.0299(5) 0.0208(4) 0.0275(4) 0.000 0.000 0.000
I1 0.0282(3) 0.0394(3) 0.0490(3) 0.00608(13) 0.000 0.000
N1 0.042(3) 0.030(2) 0.035(2) 0.000 0.000 0.0034(18)
C1 0.047(3) 0.025(2) 0.029(2) 0.000 0.000 -0.004(2)
C2 0.082(6) 0.033(3) 0.035(3) 0.000 0.000 0.008(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn1 N1 10_556 . 96.3(3) y
N1 Zn1 I1 10_556 3 109.33(5) y
N1 Zn1 I1 . 3 109.33(5) y
N1 Zn1 I1 10_556 . 109.33(5) y
N1 Zn1 I1 . . 109.33(5) y
I1 Zn1 I1 3 . 120.50(3) y
C1 N1 Zn1 . . 175.0(4) ?
N1 C1 C2 . . 178.7(6) ?
C1 C2 H2A . . 112.7 ?
C1 C2 H2B . . 105.3 ?
H2A C2 H2B . . 112.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 10_556 2.046(5) y
Zn1 N1 . 2.046(5) y
Zn1 I1 3 2.5316(5) y
Zn1 I1 . 2.5316(5) y
N1 C1 . 1.118(8) ?
C1 C2 . 1.446(7) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9700 ?
