#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/64/2206437.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_2206437
loop_
_publ_author_name
'Hong, Sung Jin'
'Lee, Jung Hwan'
'Lee, Eun Yong'
'Kim, Cheal'
'Kim, Youngmee'
'Kim, Sung-Jin'
_publ_section_title
;
 catena-Poly[[dibromozinc(II)]-μ-1,2-bis(4-pyridyl)ethane], a
 one-dimensional coordination polymer
;
_journal_coeditor_code           HB6233
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1561
_journal_page_last               m1562
_journal_paper_doi               10.1107/S1600536805022026
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn Br2 (C12 H12 N2)]'
_chemical_formula_moiety         'C12 H12 Br2 N2 Zn'
_chemical_formula_sum            'C12 H12 Br2 N2 Zn'
_chemical_formula_weight         409.43
_chemical_name_systematic
;
catena-Poly[[dibromozinc(II)]-μ-1,2-bis(4-pyridyl)ethane]
;
_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
_cell_angle_alpha                90.206(2)
_cell_angle_beta                 96.662(2)
_cell_angle_gamma                96.181(2)
_cell_formula_units_Z            2
_cell_length_a                   5.5931(6)
_cell_length_b                   8.8605(10)
_cell_length_c                   14.0427(15)
_cell_measurement_reflns_used    3010
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.31
_cell_volume                     687.11(13)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.1318
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    7.581
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.231
_refine_diff_density_min         -2.292
_refine_ls_extinction_coef       0.044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0555
_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)+(0.1126P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                2197
_reflns_number_total             2389
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6233.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2206437
_cod_database_fobs_code          2206437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Zn1 0.39175(9) 0.45322(6) 0.75447(4) 0.0205(3) Uani d . 1 Zn
Br1 0.65796(9) 0.58024(6) 0.65460(3) 0.0289(3) Uani d . 1 Br
Br2 0.52298(9) 0.29251(5) 0.88079(3) 0.0279(3) Uani d . 1 Br
N1 0.1340(7) 0.3199(5) 0.6675(3) 0.0251(9) Uani d . 1 N
N2 0.2353(7) 0.6176(5) 0.8192(3) 0.0235(9) Uani d . 1 N
C11 0.1088(10) 0.3339(7) 0.5719(4) 0.0346(12) Uani d . 1 C
H11 0.2133 0.4065 0.5455 0.042 Uiso calc R 1 H
C12 -0.0609(11) 0.2481(9) 0.5114(4) 0.0440(15) Uani d . 1 C
H12 -0.0687 0.2614 0.4454 0.053 Uiso calc R 1 H
C13 -0.2201(11) 0.1421(9) 0.5485(4) 0.0459(16) Uani d . 1 C
C14 -0.1994(12) 0.1257(9) 0.6465(4) 0.0517(18) Uani d . 1 C
H14 -0.3025 0.0536 0.6741 0.062 Uiso calc R 1 H
C15 -0.0211(10) 0.2190(7) 0.7040(4) 0.0360(13) Uani d . 1 C
H15 -0.0113 0.2097 0.7703 0.043 Uiso calc R 1 H
C16 -0.4117(13) 0.0530(10) 0.4788(5) 0.059(2) Uani d . 1 C
H16A -0.4994 0.1247 0.4405 0.071 Uiso calc R 1 H
H16B -0.3306 -0.0040 0.4355 0.071 Uiso calc R 1 H
C21 0.0574(9) 0.5830(6) 0.8721(4) 0.0254(10) Uani d . 1 C
H21 0.0044 0.4810 0.8794 0.030 Uiso calc R 1 H
C22 -0.0541(9) 0.6902(6) 0.9171(4) 0.0263(10) Uani d . 1 C
H22 -0.1787 0.6599 0.9536 0.032 Uiso calc R 1 H
C23 0.0208(9) 0.8438(6) 0.9075(4) 0.0271(11) Uani d . 1 C
C24 0.2068(10) 0.8800(6) 0.8511(4) 0.0342(12) Uani d . 1 C
H24 0.2626 0.9810 0.8421 0.041 Uiso calc R 1 H
C25 0.3088(10) 0.7656(6) 0.8085(4) 0.0314(12) Uani d . 1 C
H25 0.4329 0.7919 0.7710 0.038 Uiso calc R 1 H
C26 -0.0864(9) 0.9648(6) 0.9575(4) 0.0299(11) Uani d . 1 C
H26A -0.2360 0.9217 0.9801 0.036 Uiso calc R 1 H
H26B -0.1250 1.0436 0.9123 0.036 Uiso calc R 1 H
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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Zn1 N1 . . 109.84(17) y
N2 Zn1 Br1 . . 106.40(12) y
N1 Zn1 Br1 . . 107.15(12) y
N2 Zn1 Br2 . . 105.00(12) y
N1 Zn1 Br2 . . 105.11(12) y
Br1 Zn1 Br2 . . 122.99(3) y
C15 N1 C11 . . 117.2(5) ?
C15 N1 Zn1 . . 121.0(4) ?
C11 N1 Zn1 . . 121.8(4) ?
C21 N2 C25 . . 117.7(4) ?
C21 N2 Zn1 . . 121.4(3) ?
C25 N2 Zn1 . . 120.9(3) ?
N1 C11 C12 . . 123.8(5) ?
N1 C11 H11 . . 118.1 ?
C12 C11 H11 . . 118.1 ?
C11 C12 C13 . . 119.3(6) ?
C11 C12 H12 . . 120.3 ?
C13 C12 H12 . . 120.3 ?
C12 C13 C14 . . 118.1(6) ?
C12 C13 C16 . . 117.6(6) ?
C14 C13 C16 . . 124.3(6) ?
C13 C14 C15 . . 119.1(6) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
N1 C15 C14 . . 122.4(5) ?
N1 C15 H15 . . 118.8 ?
C14 C15 H15 . . 118.8 ?
C16 C16 C13 2_456 . 116.2(8) ?
C16 C16 H16A 2_456 . 108.2 ?
C13 C16 H16A . . 108.2 ?
C16 C16 H16B 2_456 . 108.2 ?
C13 C16 H16B . . 108.2 ?
H16A C16 H16B . . 107.4 ?
N2 C21 C22 . . 123.5(5) ?
N2 C21 H21 . . 118.3 ?
C22 C21 H21 . . 118.3 ?
C21 C22 C23 . . 119.7(5) ?
C21 C22 H22 . . 120.1 ?
C23 C22 H22 . . 120.1 ?
C24 C23 C22 . . 116.7(5) ?
C24 C23 C26 . . 121.1(5) ?
C22 C23 C26 . . 122.2(5) ?
C25 C24 C23 . . 119.9(5) ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
N2 C25 C24 . . 122.5(5) ?
N2 C25 H25 . . 118.7 ?
C24 C25 H25 . . 118.7 ?
C23 C26 C26 . 2_577 111.9(5) ?
C23 C26 H26A . . 109.2 ?
C26 C26 H26A 2_577 . 109.2 ?
C23 C26 H26B . . 109.2 ?
C26 C26 H26B 2_577 . 109.2 ?
H26A C26 H26B . . 107.9 ?
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 N2 . 2.040(4) y
Zn1 N1 . 2.045(4) y
Zn1 Br1 . 2.3634(7) y
Zn1 Br2 . 2.3778(7) y
N1 C15 . 1.324(7) ?
N1 C11 . 1.341(7) ?
N2 C21 . 1.320(7) ?
N2 C25 . 1.346(7) ?
C11 C12 . 1.362(9) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.371(10) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.377(9) ?
C13 C16 . 1.516(8) ?
C14 C15 . 1.401(8) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C16 2_456 1.467(13) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C21 C22 . 1.380(7) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.392(7) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.391(8) ?
C23 C26 . 1.494(7) ?
C24 C25 . 1.382(8) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 C26 2_577 1.532(11) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C25 H25 Br1 . 0.93 2.96 3.581(6) 126 yes
C11 H11 Br1 . 0.93 3.03 3.641(6) 125 yes
C11 H11 Br1 2_666 0.93 2.98 3.628(6) 128 yes
C12 H12 Br1 2_666 0.93 3.05 3.650(6) 124 yes
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_4
_geom_torsion
N2 Zn1 N1 C15 . -74.3(5)
Br1 Zn1 N1 C15 . 170.5(4)
Br2 Zn1 N1 C15 . 38.2(4)
N2 Zn1 N1 C11 . 103.4(4)
Br1 Zn1 N1 C11 . -11.8(4)
Br2 Zn1 N1 C11 . -144.1(4)
N1 Zn1 N2 C21 . 57.0(4)
Br1 Zn1 N2 C21 . 172.7(4)
Br2 Zn1 N2 C21 . -55.5(4)
N1 Zn1 N2 C25 . -122.3(4)
Br1 Zn1 N2 C25 . -6.6(4)
Br2 Zn1 N2 C25 . 125.2(4)
C15 N1 C11 C12 . -1.9(9)
Zn1 N1 C11 C12 . -179.7(5)
N1 C11 C12 C13 . 1.1(11)
C11 C12 C13 C14 . -0.7(11)
C11 C12 C13 C16 . 177.9(7)
C12 C13 C14 C15 . 1.2(11)
C16 C13 C14 C15 . -177.3(7)
C11 N1 C15 C14 . 2.4(9)
Zn1 N1 C15 C14 . -179.8(5)
C13 C14 C15 N1 . -2.1(11)
C12 C13 C16 C16 2_456 -176.4(10)
C14 C13 C16 C16 2_456 2.0(15)
C25 N2 C21 C22 . -0.6(8)
Zn1 N2 C21 C22 . -179.9(4)
N2 C21 C22 C23 . 0.1(8)
C21 C22 C23 C24 . 0.5(8)
C21 C22 C23 C26 . -177.6(5)
C22 C23 C24 C25 . -0.5(8)
C26 C23 C24 C25 . 177.7(5)
C21 N2 C25 C24 . 0.6(8)
Zn1 N2 C25 C24 . 179.9(4)
C23 C24 C25 N2 . -0.1(9)
C24 C23 C26 C26 2_577 -72.4(8)
C22 C23 C26 C26 2_577 105.6(7)
