#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:28:02 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180183 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/79/7107902.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7107902
loop_
_publ_author_name
'Ruimin Wang'
'Thomas S. Dols'
'Christian W. Lehmann'
'Ulli Englert'
_publ_section_title
;
 The halogen bond made visible: experimental charge density of a very
 short intermolecular ClCl donor-acceptor contact
;
_journal_issue                   54
_journal_name_full               Chem.Commun.
_journal_page_first              6830
_journal_page_last               6832
_journal_paper_doi               10.1039/c2cc32647g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C10 H4 Cl8 N2 Zn'
_chemical_formula_sum            'C10 H4 Cl8 N2 Zn'
_chemical_formula_weight         501.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           102
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n -2n'
_symmetry_space_group_name_H-M   'P 42 n 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            2
_cell_length_a                   12.4404(3)
_cell_length_b                   12.4404(3)
_cell_length_c                   5.2602(3)
_cell_measurement_reflns_used    110066
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.9981
_cell_measurement_theta_min      1.6275
_cell_volume                     814.09(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            81346
_diffrn_reflns_theta_full        55.21
_diffrn_reflns_theta_max         55.21
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    2.811
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.130(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0268
_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)+(0.0250P)²+0.4557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                5096
_reflns_number_total             5405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32647g.txt
_cod_data_source_block           1iam
_cod_database_code               7107902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, x, z'
'-y, -x, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.5000 0.5000 0.59447(4) 0.00915(2) Uani 1 4 d S
Cl1 Cl 0.613222(18) 0.613222(18) 0.77430(6) 0.01526(4) Uani 1 2 d S
Cl2 Cl 0.14160(2) 0.55029(2) -0.04240(6) 0.02032(4) Uani 1 1 d .
Cl3 Cl 0.238302(16) 0.761698(16) -0.28623(6) 0.01462(4) Uani 1 2 d S
N1 N 0.40667(5) 0.59333(5) 0.35353(18) 0.01045(10) Uani 1 2 d S
C3 C 0.29921(6) 0.70079(6) -0.0348(2) 0.01142(12) Uani 1 2 d S
C2 C 0.25799(6) 0.60619(6) 0.07002(15) 0.01198(9) Uani 1 1 d .
C1 C 0.31385(6) 0.55470(6) 0.26298(16) 0.01192(9) Uani 1 1 d .
H1 H 0.289(2) 0.4923(16) 0.342(4) 0.019(5) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.00992(3) 0.00992(3) 0.00761(4) 0.000 0.000 0.00216(4)
Cl1 0.01648(6) 0.01648(6) 0.01281(8) -0.00379(6) -0.00379(6) -0.00049(8)
Cl2 0.01509(7) 0.02128(9) 0.02458(10) 0.00290(8) -0.00895(7) -0.00385(6)
Cl3 0.01629(6) 0.01629(6) 0.01128(8) 0.00214(5) -0.00214(5) 0.00621(8)
N1 0.01022(15) 0.01022(15) 0.0109(3) 0.00124(14) -0.00124(14) 0.0014(2)
C3 0.01212(18) 0.01212(18) 0.0100(3) 0.00120(17) -0.00120(17) 0.0032(2)
C2 0.0111(2) 0.0120(2) 0.0128(3) 0.00069(18) -0.00294(17) 0.00039(16)
C1 0.0119(2) 0.0110(2) 0.0129(2) 0.00155(18) -0.00210(18) 0.00035(16)
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N1 104.67(5) . 2_665
N1 Zn1 Cl1 105.196(11) . .
N1 Zn1 Cl1 105.195(11) 2_665 .
N1 Zn1 Cl1 105.195(11) . 2_665
N1 Zn1 Cl1 105.195(11) 2_665 2_665
Cl1 Zn1 Cl1 129.20(2) . 2_665
C1 N1 C1 119.53(9) . 4_665
C1 N1 Zn1 119.96(4) . .
C1 N1 Zn1 119.96(4) 4_665 .
C2 C3 C2 117.56(9) 4_665 .
C2 C3 Cl3 121.21(5) 4_665 .
C2 C3 Cl3 121.21(5) . .
C1 C2 C3 119.60(7) . .
C1 C2 Cl2 119.27(6) . .
C3 C2 Cl2 121.09(6) . .
N1 C1 C2 121.80(7) . .
N1 C1 H1 115.5(15) . .
C2 C1 H1 122.6(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0742(9) .
Zn1 N1 2.0742(9) 2_665
Zn1 Cl1 2.2052(3) .
Zn1 Cl1 2.2052(3) 2_665
Cl2 C2 1.7117(8) .
Cl3 C3 1.7023(11) .
N1 C1 1.3384(9) .
N1 C1 1.3384(9) 4_665
C3 C2 1.3970(9) 4_665
C3 C2 1.3971(9) .
C2 C1 1.3869(11) .
C1 H1 0.93(2) .
