#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:10:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178598 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/09/4070932.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_4070932
loop_
_publ_author_name
'Martin, Eddy'
'Spendley, Claire'
'Mountford, Andrew J.'
'Coles, Simon J.'
'Horton, Peter N.'
'Hughes, David L.'
'Hursthouse, Michael B.'
'Lancaster, Simon J.'
_publ_section_title
;
 Synthesis, Structure, and Supramolecular Architecture of Benzonitrile and
 Pyridine Adducts of Bis(pentafluorophenyl)zinc: Pentafluorophenyl--Aryl
 Interactions versus Homoaromatic Pairing
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1436
_journal_paper_doi               10.1021/om701127p
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C30 H16 F10 N4 Zn'
_chemical_formula_structural     '[Zn(C6F5)2(NC5H4-NC4H4-4)2]'
_chemical_formula_sum            'C30 H16 F10 N4 Zn'
_chemical_formula_weight         687.84
_chemical_name_common            'Compound 6'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2349(3)
_cell_length_b                   17.2349(3)
_cell_length_c                   19.0106(5)
_cell_measurement_temperature    140(1)
_cell_volume                     5646.9(2)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p20 beta 
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p20 beta 
;
_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p20 beta 
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  1.25
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                2103
_reflns_number_total             2491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701127p-file002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               4070932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'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'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
Zn Zn 0.0000 0.0000 0.31574(2) 0.02457(11) Uani 1 2 d S
C11 C -0.09517(17) 0.03096(15) 0.37086(14) 0.0251(7) Uani 1 1 d .
C12 C -0.13336(15) -0.02311(15) 0.41039(15) 0.0267(7) Uani 1 1 d .
F12 F -0.11318(10) -0.09969(10) 0.40470(10) 0.0431(5) Uani 1 1 d .
C13 C -0.19209(15) -0.0070(2) 0.45784(13) 0.0324(7) Uani 1 1 d .
F13 F -0.22711(10) -0.06326(10) 0.49482(11) 0.0527(5) Uani 1 1 d .
C14 C -0.21426(16) 0.0685(2) 0.46623(15) 0.0300(7) Uani 1 1 d .
F14 F -0.27163(9) 0.08703(11) 0.51151(9) 0.0500(5) Uani 1 1 d .
C15 C -0.17862(15) 0.12566(17) 0.42793(16) 0.0290(7) Uani 1 1 d .
F15 F -0.20187(9) 0.20022(9) 0.43580(10) 0.0463(5) Uani 1 1 d .
C16 C -0.12016(15) 0.10545(17) 0.38144(16) 0.0239(7) Uani 1 1 d .
F16 F -0.08822(9) 0.16546(8) 0.34506(9) 0.0395(4) Uani 1 1 d .
N31 N -0.02529(12) -0.08042(13) 0.23603(12) 0.0278(6) Uani 1 1 d .
C36 C -0.09832(16) -0.09703(16) 0.21984(16) 0.0298(7) Uani 1 1 d .
H36 H -0.1365 -0.0864 0.2530 0.036 Uiso 1 1 calc R
C35 C -0.12070(16) -0.12911(17) 0.15681(15) 0.0320(7) Uani 1 1 d .
H35 H -0.1728 -0.1392 0.1478 0.038 Uiso 1 1 calc R
C34 C -0.06462(16) -0.14625(15) 0.10683(15) 0.0255(7) Uani 1 1 d .
C33 C 0.01266(17) -0.13184(16) 0.12417(15) 0.0320(7) Uani 1 1 d .
H33 H 0.0524 -0.1442 0.0930 0.038 Uiso 1 1 calc R
C32 C 0.02873(15) -0.09910(16) 0.18821(17) 0.0337(7) Uani 1 1 d .
H32 H 0.0804 -0.0892 0.1992 0.040 Uiso 1 1 calc R
N341 N -0.08511(13) -0.17699(12) 0.04095(12) 0.0289(6) Uani 1 1 d .
C342 C -0.03415(18) -0.20228(17) -0.01028(17) 0.0415(8) Uani 1 1 d .
H342 H 0.0197 -0.2012 -0.0073 0.050 Uiso 1 1 calc R
C343 C -0.0762(2) -0.22897(18) -0.06590(18) 0.0471(9) Uani 1 1 d .
H343 H -0.0563 -0.2494 -0.1074 0.057 Uiso 1 1 calc R
C344 C -0.1544(2) -0.22002(18) -0.04914(18) 0.0441(9) Uani 1 1 d .
H344 H -0.1960 -0.2333 -0.0779 0.053 Uiso 1 1 calc R
C345 C -0.15986(17) -0.18871(16) 0.01615(17) 0.0355(8) Uani 1 1 d .
H345 H -0.2055 -0.1772 0.0400 0.043 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C11 Zn C11 117.45(15) 2 .
C11 Zn N31 111.65(10) 2 .
C11 Zn N31 112.37(10) . .
C11 Zn N31 112.37(10) 2 2
C11 Zn N31 111.65(10) . 2
N31 Zn N31 87.59(13) . 2
C12 C11 C16 114.0(2) . .
C12 C11 Zn 119.78(19) . .
C16 C11 Zn 125.4(2) . .
C11 C12 F12 119.5(2) . .
C11 C12 C13 125.0(3) . .
F12 C12 C13 115.5(3) . .
F13 C13 C14 120.1(2) . .
F13 C13 C12 121.7(3) . .
C14 C13 C12 118.1(3) . .
F14 C14 C13 120.3(3) . .
F14 C14 C15 119.9(3) . .
C13 C14 C15 119.8(3) . .
F15 C15 C14 119.4(3) . .
F15 C15 C16 121.6(3) . .
C14 C15 C16 119.0(3) . .
F16 C16 C11 120.7(3) . .
F16 C16 C15 115.3(3) . .
C11 C16 C15 124.0(3) . .
C36 N31 C32 116.7(2) . .
C36 N31 Zn 120.45(19) . .
C32 N31 Zn 120.26(17) . .
N31 C36 C35 123.7(3) . .
N31 C36 H36 118.1 . .
C35 C36 H36 118.1 . .
C36 C35 C34 119.2(3) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
C35 C34 C33 117.8(3) . .
C35 C34 N341 121.1(3) . .
C33 C34 N341 121.2(3) . .
C32 C33 C34 118.5(3) . .
C32 C33 H33 120.8 . .
C34 C33 H33 120.8 . .
N31 C32 C33 124.1(2) . .
N31 C32 H32 117.9 . .
C33 C32 H32 117.9 . .
C342 N341 C345 107.7(2) . .
C342 N341 C34 126.0(2) . .
C345 N341 C34 126.3(2) . .
C343 C342 N341 108.4(3) . .
C343 C342 H342 125.8 . .
N341 C342 H342 125.8 . .
C342 C343 C344 107.4(3) . .
C342 C343 H343 126.3 . .
C344 C343 H343 126.3 . .
C345 C344 C343 108.7(3) . .
C345 C344 H344 125.7 . .
C343 C344 H344 125.7 . .
C344 C345 N341 107.7(3) . .
C344 C345 H345 126.1 . .
N341 C345 H345 126.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn C11 2.018(3) 2
Zn C11 2.018(3) .
Zn N31 2.099(2) .
Zn N31 2.099(2) 2
C11 C12 1.366(3) .
C11 C16 1.369(4) .
C12 F12 1.369(3) .
C12 C13 1.384(4) .
C13 F13 1.341(3) .
C13 C14 1.366(4) .
C14 F14 1.349(3) .
C14 C15 1.370(4) .
C15 F15 1.354(3) .
C15 C16 1.385(4) .
C16 F16 1.361(3) .
N31 C36 1.327(3) .
N31 C32 1.340(3) .
C36 C35 1.375(4) .
C36 H36 0.9300 .
C35 C34 1.387(4) .
C35 H35 0.9300 .
C34 C33 1.394(4) .
C34 N341 1.405(3) .
C33 C32 1.370(4) .
C33 H33 0.9300 .
C32 H32 0.9300 .
N341 C342 1.382(3) .
N341 C345 1.387(3) .
C342 C343 1.361(4) .
C342 H342 0.9300 .
C343 C344 1.394(5) .
C343 H343 0.9300 .
C344 C345 1.357(4) .
C344 H344 0.9300 .
C345 H345 0.9300 .
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
_geom_torsion_site_symmetry_1
C11 Zn C11 C12 -66.8(2) 2
N31 Zn C11 C12 64.8(2) .
N31 Zn C11 C12 161.3(2) 2
C11 Zn C11 C16 102.8(3) 2
N31 Zn C11 C16 -125.7(2) .
N31 Zn C11 C16 -29.1(3) 2
C16 C11 C12 F12 -179.6(2) .
Zn C11 C12 F12 -8.9(4) .
C16 C11 C12 C13 -0.3(4) .
Zn C11 C12 C13 170.4(2) .
C11 C12 C13 F13 179.9(3) .
F12 C12 C13 F13 -0.8(4) .
C11 C12 C13 C14 0.1(4) .
F12 C12 C13 C14 179.4(2) .
F13 C13 C14 F14 -0.2(4) .
C12 C13 C14 F14 179.5(2) .
F13 C13 C14 C15 -179.5(3) .
C12 C13 C14 C15 0.2(4) .
F14 C14 C15 F15 -0.4(4) .
C13 C14 C15 F15 179.0(2) .
F14 C14 C15 C16 -179.6(2) .
C13 C14 C15 C16 -0.3(4) .
C12 C11 C16 F16 -179.1(3) .
Zn C11 C16 F16 10.7(4) .
C12 C11 C16 C15 0.2(4) .
Zn C11 C16 C15 -169.9(2) .
F15 C15 C16 F16 0.2(4) .
C14 C15 C16 F16 179.5(2) .
F15 C15 C16 C11 -179.2(3) .
C14 C15 C16 C11 0.1(4) .
C11 Zn N31 C36 143.9(2) 2
C11 Zn N31 C36 9.5(3) .
N31 Zn N31 C36 -103.0(2) 2
C11 Zn N31 C32 -54.9(2) 2
C11 Zn N31 C32 170.7(2) .
N31 Zn N31 C32 58.3(2) 2
C32 N31 C36 C35 -2.4(4) .
Zn N31 C36 C35 159.5(2) .
N31 C36 C35 C34 0.7(5) .
C36 C35 C34 C33 1.8(4) .
C36 C35 C34 N341 -178.2(3) .
C35 C34 C33 C32 -2.3(4) .
N341 C34 C33 C32 177.6(3) .
C36 N31 C32 C33 1.8(5) .
Zn N31 C32 C33 -160.1(2) .
C34 C33 C32 N31 0.6(5) .
C35 C34 N341 C342 -174.1(3) .
C33 C34 N341 C342 5.9(4) .
C35 C34 N341 C345 4.6(4) .
C33 C34 N341 C345 -175.3(3) .
C345 N341 C342 C343 0.2(3) .
C34 N341 C342 C343 179.1(3) .
N341 C342 C343 C344 0.1(4) .
C342 C343 C344 C345 -0.4(4) .
C343 C344 C345 N341 0.5(4) .
C342 N341 C345 C344 -0.4(3) .
C34 N341 C345 C344 -179.4(3) .
