#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:28:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180183 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/79/7107903.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_7107903
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 H8 Cl4 N2 Zn'
_chemical_formula_sum            'C10 H8 Cl4 N2 Zn'
_chemical_formula_weight         363.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.204(6)
_cell_angle_beta                 89.280(6)
_cell_angle_gamma                62.377(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2699(10)
_cell_length_b                   7.8257(11)
_cell_length_c                   13.110(2)
_cell_measurement_reflns_used    7277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.58
_cell_measurement_theta_min      2.96
_cell_volume                     656.97(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61942
_diffrn_reflns_theta_full        45.00
_diffrn_reflns_theta_max         54.71
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         15656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                12077
_reflns_number_total             15656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32647g.txt
_cod_data_source_block           2iam
_cod_database_code               7107903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.129916(9) 0.235401(9) 0.242973(5) 0.01104(1) Uani 1 1 d .
Cl1 Cl -0.25456(2) -0.14724(2) 0.470132(11) 0.01513(2) Uani 1 1 d .
Cl2 Cl -0.42132(2) 0.31521(2) -0.083272(12) 0.01747(3) Uani 1 1 d .
Cl3 Cl -0.14988(2) 0.481301(19) 0.296881(11) 0.01588(2) Uani 1 1 d .
Cl4 Cl 0.44429(2) 0.21516(2) 0.241786(12) 0.01840(3) Uani 1 1 d .
N1 N 0.13996(7) -0.01079(6) 0.31943(4) 0.01147(6) Uani 1 1 d .
N2 N 0.06223(7) 0.22492(7) 0.09062(4) 0.01219(7) Uani 1 1 d .
C1 C -0.03317(8) -0.00421(7) 0.36073(4) 0.01192(7) Uani 1 1 d .
H1 H -0.1594 0.1137 0.3526 0.014 Uiso 1 1 calc R
C2 C -0.02991(8) -0.16716(7) 0.41506(4) 0.01190(7) Uani 1 1 d .
C3 C 0.15271(9) -0.34210(8) 0.42617(5) 0.01514(8) Uani 1 1 d .
H3 H 0.1559 -0.4550 0.4623 0.018 Uiso 1 1 calc R
C4 C 0.32990(9) -0.34669(8) 0.38295(5) 0.01554(9) Uani 1 1 d .
H4 H 0.4573 -0.4636 0.3888 0.019 Uiso 1 1 calc R
C5 C 0.31863(8) -0.17812(8) 0.33100(4) 0.01298(8) Uani 1 1 d .
H5 H 0.4409 -0.1810 0.3027 0.016 Uiso 1 1 calc R
C6 C -0.12792(8) 0.25933(8) 0.05875(4) 0.01282(8) Uani 1 1 d .
H6 H -0.2312 0.2768 0.1076 0.015 Uiso 1 1 calc R
C7 C -0.17557(8) 0.26964(8) -0.04478(4) 0.01281(8) Uani 1 1 d .
C8 C -0.02762(9) 0.24529(9) -0.11736(4) 0.01571(9) Uani 1 1 d .
H8 H -0.0602 0.2561 -0.1884 0.019 Uiso 1 1 calc R
C9 C 0.16955(10) 0.20464(10) -0.08304(5) 0.01792(10) Uani 1 1 d .
H9 H 0.2765 0.1828 -0.1302 0.022 Uiso 1 1 calc R
C10 C 0.20848(9) 0.19625(9) 0.02115(4) 0.01531(9) Uani 1 1 d .
H10 H 0.3435 0.1692 0.0442 0.018 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Zn1 N2 104.53(2)
N1 Zn1 Cl4 110.275(15)
N2 Zn1 Cl4 104.516(15)
N1 Zn1 Cl3 105.686(17)
N2 Zn1 Cl3 106.014(16)
Cl4 Zn1 Cl3 124.175(11)
C1 N1 C5 119.42(5)
C1 N1 Zn1 119.61(3)
C5 N1 Zn1 120.95(4)
C6 N2 C10 119.10(5)
C6 N2 Zn1 121.72(4)
C10 N2 Zn1 119.02(4)
N1 C1 C2 120.90(5)
N1 C1 H1 119.5
C2 C1 H1 119.5
C1 C2 C3 120.37(5)
C1 C2 Cl1 118.70(4)
C3 C2 Cl1 120.92(4)
C4 C3 C2 118.04(5)
C4 C3 H3 121.0
C2 C3 H3 121.0
C3 C4 C5 119.15(5)
C3 C4 H4 120.4
C5 C4 H4 120.4
N1 C5 C4 122.10(5)
N1 C5 H5 119.0
C4 C5 H5 119.0
N2 C6 C7 120.86(5)
N2 C6 H6 119.6
C7 C6 H6 119.6
C8 C7 C6 120.53(5)
C8 C7 Cl2 119.73(4)
C6 C7 Cl2 119.74(4)
C7 C8 C9 117.94(5)
C7 C8 H8 121.0
C9 C8 H8 121.0
C8 C9 C10 119.08(5)
C8 C9 H9 120.5
C10 C9 H9 120.5
N2 C10 C9 122.45(5)
N2 C10 H10 118.8
C9 C10 H10 118.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn1 N1 2.0501(5)
Zn1 N2 2.0817(6)
Zn1 Cl4 2.2165(3)
Zn1 Cl3 2.2246(3)
Cl1 C2 1.7234(6)
Cl2 C7 1.7231(6)
N1 C1 1.3448(7)
N1 C5 1.3463(7)
N2 C6 1.3434(7)
N2 C10 1.3438(8)
C1 C2 1.3867(7)
C1 H1 0.9500
C2 C3 1.3918(8)
C3 C4 1.3873(9)
C3 H3 0.9500
C4 C5 1.3895(8)
C4 H4 0.9500
C5 H5 0.9500
C6 C7 1.3901(8)
C6 H6 0.9500
C7 C8 1.3854(8)
C8 C9 1.3866(9)
C8 H8 0.9500
C9 C10 1.3873(9)
C9 H9 0.9500
C10 H10 0.9500
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N2 Zn1 N1 C1 -91.70(4)
Cl4 Zn1 N1 C1 156.48(4)
Cl3 Zn1 N1 C1 19.95(4)
N2 Zn1 N1 C5 89.85(4)
Cl4 Zn1 N1 C5 -21.97(5)
Cl3 Zn1 N1 C5 -158.50(4)
N1 Zn1 N2 C6 73.10(4)
Cl4 Zn1 N2 C6 -171.00(4)
Cl3 Zn1 N2 C6 -38.31(4)
N1 Zn1 N2 C10 -111.58(4)
Cl4 Zn1 N2 C10 4.32(4)
Cl3 Zn1 N2 C10 137.01(4)
C5 N1 C1 C2 0.08(8)
Zn1 N1 C1 C2 -178.39(4)
N1 C1 C2 C3 -1.20(8)
N1 C1 C2 Cl1 177.66(4)
C1 C2 C3 C4 1.04(9)
Cl1 C2 C3 C4 -177.79(5)
C2 C3 C4 C5 0.18(9)
C1 N1 C5 C4 1.19(8)
Zn1 N1 C5 C4 179.64(4)
C3 C4 C5 N1 -1.32(9)
C10 N2 C6 C7 -1.40(8)
Zn1 N2 C6 C7 173.91(4)
N2 C6 C7 C8 -0.25(8)
N2 C6 C7 Cl2 -179.67(4)
C6 C7 C8 C9 1.97(9)
Cl2 C7 C8 C9 -178.61(5)
C7 C8 C9 C10 -2.03(9)
C6 N2 C10 C9 1.33(9)
Zn1 N2 C10 C9 -174.12(5)
C8 C9 C10 N2 0.43(10)
