#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/86/2228667.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_2228667
loop_
_publ_author_name
'Ghiasi, Reza'
_publ_section_title
;
 Dibromidobis(pyridine-3-carbonitrile-κN¹)zinc(II)
;
_journal_coeditor_code           BT5431
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m101
_journal_paper_doi               10.1107/S1600536810051342
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Br2 (C6 H4 N2)2]'
_chemical_formula_moiety         'C12 H8 Br2 N4 Zn1'
_chemical_formula_sum            'C12 H8 Br2 N4 Zn'
_chemical_formula_weight         433.41
_chemical_name_systematic
;
Dibromidobis(pyridine-3-carbonitrile-κN¹)zinc(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5600(4)
_cell_length_b                   14.5379(5)
_cell_length_c                   23.3751(9)
_cell_measurement_reflns_used    12287
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.9
_cell_volume                     2908.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12287
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.173
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.07
_reflns_number_gt                2842
_reflns_number_total             3876
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5431.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H8 Br2 N4 Zn1'
_cod_database_code               2228667
_cod_database_fobs_code          2228667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5292(4) -0.0361(2) 0.40962(14) 0.0200(7) Uani d . 1 . .
H H1 0.469 -0.0795 0.3904 0.024 Uiso calc R 1 . .
C C2 0.6824(4) -0.0582(2) 0.42453(14) 0.0200(7) Uani d . 1 . .
C C3 0.7438(4) -0.1464(2) 0.40720(15) 0.0233(7) Uani d . 1 . .
C C4 0.7723(4) 0.0060(2) 0.45419(15) 0.0222(7) Uani d . 1 . .
H H4 0.8741 -0.0077 0.4651 0.027 Uiso calc R 1 . .
C C5 0.7070(4) 0.0900(2) 0.46690(15) 0.0231(7) Uani d . 1 . .
H H5 0.7643 0.1342 0.4866 0.028 Uiso calc R 1 . .
C C6 0.5542(4) 0.1082(2) 0.44994(14) 0.0202(7) Uani d . 1 . .
H H6 0.5112 0.1655 0.4581 0.024 Uiso calc R 1 . .
C C7 0.3503(4) 0.1991(2) 0.29772(15) 0.0252(7) Uani d . 1 . .
H H7 0.3606 0.2419 0.327 0.03 Uiso calc R 1 . .
C C8 0.3943(4) 0.2234(2) 0.24242(16) 0.0276(8) Uani d . 1 . .
C C9 0.4489(5) 0.3149(3) 0.23096(18) 0.0382(10) Uani d . 1 . .
C C10 0.3819(4) 0.1597(3) 0.19849(15) 0.0286(7) Uani d . 1 . .
H H10 0.4128 0.1745 0.1615 0.034 Uiso calc R 1 . .
C C11 0.3233(5) 0.0745(3) 0.21094(16) 0.0307(8) Uani d . 1 . .
H H11 0.3131 0.0304 0.1823 0.037 Uiso calc R 1 . .
C C12 0.2792(4) 0.0545(2) 0.26661(15) 0.0264(7) Uani d . 1 . .
H H12 0.238 -0.0033 0.2746 0.032 Uiso calc R 1 . .
N N1 0.4666(3) 0.04558(19) 0.42210(12) 0.0188(6) Uani d . 1 . .
N N2 0.7925(3) -0.2151(2) 0.39115(15) 0.0320(7) Uani d . 1 . .
N N3 0.2937(3) 0.11564(19) 0.30954(12) 0.0203(6) Uani d . 1 . .
N N4 0.4901(6) 0.3883(3) 0.22082(17) 0.0585(12) Uani d . 1 . .
Zn Zn1 0.24508(4) 0.07419(2) 0.392462(16) 0.01808(9) Uani d . 1 . .
Br Br1 0.11976(4) -0.06879(2) 0.384221(15) 0.02303(8) Uani d . 1 . .
Br Br2 0.13208(4) 0.19690(2) 0.442048(15) 0.02540(9) Uani d . 1 . .
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 0 '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'
O O 0.0106 0.006 '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'
Br Br -0.2901 2.4595 '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 C1 C2 . . 121.9(3) ?
N1 C1 H1 . . 119.1 ?
C2 C1 H1 . . 119.1 ?
C4 C2 C1 . . 119.3(3) ?
C4 C2 C3 . . 122.2(3) ?
C1 C2 C3 . . 118.5(3) ?
N2 C3 C2 . . 177.1(4) ?
C5 C4 C2 . . 118.5(3) ?
C5 C4 H4 . . 120.8 ?
C2 C4 H4 . . 120.8 ?
C4 C5 C6 . . 119.3(3) ?
C4 C5 H5 . . 120.4 ?
C6 C5 H5 . . 120.4 ?
N1 C6 C5 . . 122.2(3) ?
N1 C6 H6 . . 118.9 ?
C5 C6 H6 . . 118.9 ?
N3 C7 C8 . . 121.4(3) ?
N3 C7 H7 . . 119.3 ?
C8 C7 H7 . . 119.3 ?
C10 C8 C7 . . 119.9(3) ?
C10 C8 C9 . . 120.4(3) ?
C7 C8 C9 . . 119.7(3) ?
N4 C9 C8 . . 178.4(5) ?
C11 C10 C8 . . 118.4(3) ?
C11 C10 H10 . . 120.8 ?
C8 C10 H10 . . 120.8 ?
C10 C11 C12 . . 119.3(3) ?
C10 C11 H11 . . 120.3 ?
C12 C11 H11 . . 120.3 ?
N3 C12 C11 . . 122.4(3) ?
N3 C12 H12 . . 118.8 ?
C11 C12 H12 . . 118.8 ?
C1 N1 C6 . . 118.9(3) ?
C1 N1 Zn1 . . 118.4(2) ?
C6 N1 Zn1 . . 122.6(2) ?
C7 N3 C12 . . 118.6(3) ?
C7 N3 Zn1 . . 122.0(2) ?
C12 N3 Zn1 . . 119.1(2) ?
N1 Zn1 N3 . . 100.85(11) y
N1 Zn1 Br2 . . 111.60(8) y
N3 Zn1 Br2 . . 108.98(8) y
N1 Zn1 Br1 . . 105.62(8) y
N3 Zn1 Br1 . . 105.82(8) y
Br2 Zn1 Br1 . . 121.841(19) y
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
C1 N1 . 1.335(4) ?
C1 C2 . 1.394(4) ?
C1 H1 . 0.93 ?
C2 C4 . 1.394(5) ?
C2 C3 . 1.445(5) ?
C3 N2 . 1.145(5) ?
C4 C5 . 1.377(5) ?
C4 H4 . 0.93 ?
C5 C6 . 1.392(4) ?
C5 H5 . 0.93 ?
C6 N1 . 1.347(4) ?
C6 H6 . 0.93 ?
C7 N3 . 1.336(4) ?
C7 C8 . 1.392(5) ?
C7 H7 . 0.93 ?
C8 C10 . 1.387(5) ?
C8 C9 . 1.436(5) ?
C9 N4 . 1.148(5) ?
C10 C11 . 1.368(5) ?
C10 H10 . 0.93 ?
C11 C12 . 1.386(5) ?
C11 H11 . 0.93 ?
C12 N3 . 1.346(4) ?
C12 H12 . 0.93 ?
N1 Zn1 . 2.061(3) y
N3 Zn1 . 2.072(3) y
Zn1 Br2 . 2.3369(5) y
Zn1 Br1 . 2.3471(5) y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C4 . . . . 1.2(5) ?
N1 C1 C2 C3 . . . . -177.2(3) ?
C1 C2 C4 C5 . . . . -1.1(5) ?
C3 C2 C4 C5 . . . . 177.2(3) ?
C2 C4 C5 C6 . . . . 0.1(5) ?
C4 C5 C6 N1 . . . . 1.0(5) ?
N3 C7 C8 C10 . . . . -1.1(5) ?
N3 C7 C8 C9 . . . . 177.6(3) ?
C7 C8 C10 C11 . . . . 1.3(5) ?
C9 C8 C10 C11 . . . . -177.3(4) ?
C8 C10 C11 C12 . . . . -0.3(6) ?
C10 C11 C12 N3 . . . . -0.9(6) ?
C2 C1 N1 C6 . . . . -0.1(5) ?
C2 C1 N1 Zn1 . . . . 175.3(2) ?
C5 C6 N1 C1 . . . . -1.0(5) ?
C5 C6 N1 Zn1 . . . . -176.2(2) ?
C8 C7 N3 C12 . . . . -0.2(5) ?
C8 C7 N3 Zn1 . . . . 174.7(3) ?
C11 C12 N3 C7 . . . . 1.2(5) ?
C11 C12 N3 Zn1 . . . . -173.9(3) ?
C1 N1 Zn1 N3 . . . . -82.3(3) ?
C6 N1 Zn1 N3 . . . . 92.9(3) ?
C1 N1 Zn1 Br2 . . . . 162.1(2) ?
C6 N1 Zn1 Br2 . . . . -22.7(3) ?
C1 N1 Zn1 Br1 . . . . 27.7(3) ?
C6 N1 Zn1 Br1 . . . . -157.1(2) ?
C7 N3 Zn1 N1 . . . . -77.5(3) ?
C12 N3 Zn1 N1 . . . . 97.4(3) ?
C7 N3 Zn1 Br2 . . . . 40.1(3) ?
C12 N3 Zn1 Br2 . . . . -145.1(2) ?
C7 N3 Zn1 Br1 . . . . 172.7(2) ?
C12 N3 Zn1 Br1 . . . . -12.4(3) ?
