#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/21/2232162.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_2232162
loop_
_publ_author_name
'Li, Ni-Ya'
'Sun, Deng-Ming'
_publ_section_title
;
 catena-Poly[[[bis(4-bromobenzoato-κO)zinc]-μ-1,2-bis(4-pyridyl)ethene-κ²N:N']
 acetonitrile monosolvate]
;
_journal_coeditor_code           BQ2311
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1553
_journal_paper_doi               10.1107/S1600536811042188
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H4 Br O2)2 (C12 H10 N2)], C2 H3 N'
_chemical_formula_moiety         'C26 H18 Br2 N2 O4 Zn, C2 H3 N'
_chemical_formula_sum            'C28 H21 Br2 N3 O4 Zn'
_chemical_formula_weight         688.67
_chemical_name_systematic
;
catena-Poly[[[bis(4-bromobenzoato-κO)zinc]-μ-
1,2-bis(4-pyridyl)ethene-κ²N:N'] acetonitrile monosolvate]
;
_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                105.25(3)
_cell_angle_beta                 94.63(3)
_cell_angle_gamma                99.87(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2738(13)
_cell_length_b                   11.852(2)
_cell_length_c                   19.496(4)
_cell_measurement_reflns_used    5974
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.2130
_cell_volume                     1365.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku MercuryCCD area-detector'
_diffrn_measurement_method       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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13203
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.864
_exptl_absorpt_correction_T_max  0.6986
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0534
_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)+(0.0378P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                3934
_reflns_number_total             6152
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2311.cif
_cod_data_source_block           I
_cod_database_code               2232162
_cod_database_fobs_code          2232162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
Zn Zn1 0.44987(7) 0.71792(4) 0.71734(3) 0.03921(15) Uani d . 1 1
Br Br1 1.37712(10) 1.24685(5) 0.59537(3) 0.0756(2) Uani d . 1 1
Br Br2 0.94349(9) 0.17043(4) 0.87084(3) 0.06577(18) Uani d . 1 1
N N1 0.1772(5) 0.6343(3) 0.64483(16) 0.0374(8) Uani d . 1 1
N N2 0.3188(5) 0.8162(3) 0.80109(18) 0.0401(8) Uani d . 1 1
O O1 0.6984(7) 0.8429(3) 0.7125(3) 0.0948(15) Uani d . 1 1
O O2 0.4838(8) 0.8466(5) 0.6190(4) 0.148(3) Uani d . 1 1
O O3 0.6068(4) 0.5980(2) 0.73677(15) 0.0438(7) Uani d . 1 1
O O4 0.3088(5) 0.5406(3) 0.78312(16) 0.0513(8) Uani d . 1 1
C C1 0.1024(7) 0.5156(4) 0.6262(2) 0.0431(10) Uani d . 1 1
H H1 0.1853 0.4677 0.6438 0.052 Uiso calc R 1 1
C C2 -0.0907(7) 0.4620(4) 0.5825(2) 0.0412(10) Uani d . 1 1
H H2 -0.1379 0.3788 0.5711 0.049 Uiso calc R 1 1
C C3 -0.2171(6) 0.5292(3) 0.5550(2) 0.0387(10) Uani d . 1 1
C C4 -0.1384(7) 0.6510(4) 0.5738(2) 0.0449(11) Uani d . 1 1
H H4 -0.2182 0.7006 0.5567 0.054 Uiso calc R 1 1
C C5 0.0578(7) 0.6997(4) 0.6177(2) 0.0455(11) Uani d . 1 1
H H5 0.1099 0.7825 0.6291 0.055 Uiso calc R 1 1
C C6 -0.4231(6) 0.4716(4) 0.5084(2) 0.0398(10) Uani d . 1 1
H H6 -0.4489 0.3883 0.4887 0.048 Uiso calc R 1 1
C C7 0.4393(7) 0.9177(3) 0.8455(2) 0.0448(11) Uani d . 1 1
H H7 0.5797 0.9455 0.8355 0.054 Uiso calc R 1 1
C C8 0.3661(7) 0.9821(4) 0.9046(2) 0.0445(11) Uani d . 1 1
H H8 0.4549 1.0537 0.9334 0.053 Uiso calc R 1 1
C C9 0.1640(7) 0.9436(4) 0.9224(2) 0.0419(10) Uani d . 1 1
C C10 0.0358(7) 0.8385(4) 0.8758(2) 0.0500(11) Uani d . 1 1
H H10 -0.1054 0.8095 0.8846 0.060 Uiso calc R 1 1
C C11 0.1194(7) 0.7783(4) 0.8169(2) 0.0495(11) Uani d . 1 1
H H11 0.0329 0.7075 0.7863 0.059 Uiso calc R 1 1
C C12 0.0908(7) 1.0147(4) 0.9876(2) 0.0475(11) Uani d . 1 1
H H12 0.1836 1.0872 1.0132 0.057 Uiso calc R 1 1
C C13 0.6547(13) 0.8825(6) 0.6615(5) 0.094(2) Uani d . 1 1
C C14 0.8324(9) 0.9765(4) 0.6480(3) 0.0626(15) Uani d . 1 1
C C15 0.7939(9) 1.0245(5) 0.5934(3) 0.0739(16) Uani d . 1 1
H H15 0.6559 1.0015 0.5656 0.089 Uiso calc R 1 1
C C16 0.9529(8) 1.1066(4) 0.5776(3) 0.0633(14) Uani d . 1 1
H H16 0.9235 1.1401 0.5401 0.076 Uiso calc R 1 1
C C17 1.1540(8) 1.1382(4) 0.6178(3) 0.0521(12) Uani d . 1 1
C C18 1.1993(8) 1.0931(4) 0.6739(3) 0.0566(12) Uani d . 1 1
H H18 1.3377 1.1165 0.7015 0.068 Uiso calc R 1 1
C C19 1.0344(9) 1.0115(4) 0.6889(3) 0.0620(14) Uani d . 1 1
H H19 1.0615 0.9800 0.7275 0.074 Uiso calc R 1 1
C C20 0.4967(7) 0.5330(3) 0.7693(2) 0.0388(10) Uani d . 1 1
C C21 0.6034(6) 0.4408(3) 0.7914(2) 0.0381(9) Uani d . 1 1
C C22 0.5102(7) 0.3804(4) 0.8367(2) 0.0505(11) Uani d . 1 1
H H22 0.3778 0.3959 0.8525 0.061 Uiso calc R 1 1
C C23 0.6067(7) 0.2979(4) 0.8591(2) 0.0529(12) Uani d . 1 1
H H23 0.5431 0.2579 0.8904 0.063 Uiso calc R 1 1
C C24 0.7997(7) 0.2758(3) 0.8343(2) 0.0439(10) Uani d . 1 1
C C25 0.8937(7) 0.3311(4) 0.7881(2) 0.0484(11) Uani d . 1 1
H H25 1.0233 0.3130 0.7710 0.058 Uiso calc R 1 1
C C26 0.7951(7) 0.4148(4) 0.7667(2) 0.0451(10) Uani d . 1 1
H H26 0.8590 0.4541 0.7351 0.054 Uiso calc R 1 1
C C27 0.8391(11) 1.4073(6) 1.0550(3) 0.099(2) Uani d . 1 1
H H27A 0.8972 1.4411 1.1053 0.148 Uiso calc R 1 1
H H27B 0.8351 1.4712 1.0327 0.148 Uiso calc R 1 1
H H27C 0.9315 1.3557 1.0313 0.148 Uiso calc R 1 1
C C28 0.6195(13) 1.3385(6) 1.0485(3) 0.092(2) Uani d . 1 1
N N3 0.4488(11) 1.2851(5) 1.0428(3) 0.121(2) Uani d . 1 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 0.0000 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'
O O 0.0106 0.0060 '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
O3 Zn1 O1 . 100.35(16)
O3 Zn1 N1 . 109.30(12)
O1 Zn1 N1 . 129.94(19)
O3 Zn1 N2 . 117.36(13)
O1 Zn1 N2 . 98.90(14)
N1 Zn1 N2 . 101.82(13)
C5 N1 C1 . 117.4(3)
C5 N1 Zn1 . 119.6(3)
C1 N1 Zn1 . 122.9(3)
C7 N2 C11 . 117.4(4)
C7 N2 Zn1 . 120.1(3)
C11 N2 Zn1 . 122.3(3)
C13 O1 Zn1 . 109.7(5)
C20 O3 Zn1 . 111.2(2)
N1 C1 C2 . 122.2(4)
N1 C1 H1 . 118.9
C2 C1 H1 . 118.9
C1 C2 C3 . 120.8(4)
C1 C2 H2 . 119.6
C3 C2 H2 . 119.6
C4 C3 C2 . 116.7(4)
C4 C3 C6 . 122.7(4)
C2 C3 C6 . 120.6(4)
C5 C4 C3 . 119.8(4)
C5 C4 H4 . 120.1
C3 C4 H4 . 120.1
N1 C5 C4 . 123.0(4)
N1 C5 H5 . 118.5
C4 C5 H5 . 118.5
C6 C6 C3 2_466 124.9(5)
C6 C6 H6 2_466 117.5
C3 C6 H6 . 117.5
N2 C7 C8 . 122.6(4)
N2 C7 H7 . 118.7
C8 C7 H7 . 118.7
C7 C8 C9 . 120.8(4)
C7 C8 H8 . 119.6
C9 C8 H8 . 119.6
C8 C9 C10 . 117.0(4)
C8 C9 C12 . 119.5(4)
C10 C9 C12 . 123.5(4)
C11 C10 C9 . 119.1(4)
C11 C10 H10 . 120.5
C9 C10 H10 . 120.5
N2 C11 C10 . 123.1(4)
N2 C11 H11 . 118.5
C10 C11 H11 . 118.5
C12 C12 C9 2_577 125.7(6)
C12 C12 H12 2_577 117.2
C9 C12 H12 . 117.2
O1 C13 O2 . 124.7(7)
O1 C13 C14 . 116.8(8)
O2 C13 C14 . 118.4(8)
C15 C14 C19 . 118.9(5)
C15 C14 C13 . 119.7(7)
C19 C14 C13 . 121.3(6)
C14 C15 C16 . 121.6(5)
C14 C15 H15 . 119.2
C16 C15 H15 . 119.2
C17 C16 C15 . 118.6(5)
C17 C16 H16 . 120.7
C15 C16 H16 . 120.7
C18 C17 C16 . 121.8(5)
C18 C17 Br1 . 118.8(4)
C16 C17 Br1 . 119.4(4)
C17 C18 C19 . 118.1(5)
C17 C18 H18 . 120.9
C19 C18 H18 . 120.9
C14 C19 C18 . 120.9(5)
C14 C19 H19 . 119.6
C18 C19 H19 . 119.6
O4 C20 O3 . 124.0(4)
O4 C20 C21 . 119.0(4)
O3 C20 C21 . 117.0(3)
C22 C21 C26 . 118.7(4)
C22 C21 C20 . 120.3(4)
C26 C21 C20 . 121.0(4)
C23 C22 C21 . 121.6(4)
C23 C22 H22 . 119.2
C21 C22 H22 . 119.2
C22 C23 C24 . 118.0(4)
C22 C23 H23 . 121.0
C24 C23 H23 . 121.0
C25 C24 C23 . 122.2(4)
C25 C24 Br2 . 119.9(3)
C23 C24 Br2 . 117.9(4)
C24 C25 C26 . 118.9(4)
C24 C25 H25 . 120.6
C26 C25 H25 . 120.6
C21 C26 C25 . 120.5(4)
C21 C26 H26 . 119.7
C25 C26 H26 . 119.7
C28 C27 H27A . 109.5
C28 C27 H27B . 109.5
H27A C27 H27B . 109.5
C28 C27 H27C . 109.5
H27A C27 H27C . 109.5
H27B C27 H27C . 109.5
N3 C28 C27 . 179.3(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O3 . 1.958(3)
Zn1 O1 . 1.985(4)
Zn1 N1 . 2.049(3)
Zn1 N2 . 2.060(3)
Br1 C17 . 1.894(5)
Br2 C24 . 1.906(4)
N1 C5 . 1.338(5)
N1 C1 . 1.345(5)
N2 C7 . 1.342(5)
N2 C11 . 1.343(5)
O1 C13 . 1.236(9)
O2 C13 . 1.238(9)
O3 C20 . 1.272(5)
O4 C20 . 1.243(5)
C1 C2 . 1.372(6)
C1 H1 . 0.9400
C2 C3 . 1.386(5)
C2 H2 . 0.9400
C3 C4 . 1.382(5)
C3 C6 . 1.464(5)
C4 C5 . 1.382(6)
C4 H4 . 0.9400
C5 H5 . 0.9400
C6 C6 2_466 1.333(7)
C6 H6 . 0.9400
C7 C8 . 1.365(5)
C7 H7 . 0.9400
C8 C9 . 1.375(6)
C8 H8 . 0.9400
C9 C10 . 1.403(6)
C9 C12 . 1.484(6)
C10 C11 . 1.377(6)
C10 H10 . 0.9400
C11 H11 . 0.9400
C12 C12 2_577 1.302(8)
C12 H12 . 0.9400
C13 C14 . 1.526(8)
C14 C15 . 1.357(7)
C14 C19 . 1.377(7)
C15 C16 . 1.382(7)
C15 H15 . 0.9400
C16 C17 . 1.367(7)
C16 H16 . 0.9400
C17 C18 . 1.367(7)
C18 C19 . 1.396(7)
C18 H18 . 0.9400
C19 H19 . 0.9400
C20 C21 . 1.510(5)
C21 C22 . 1.380(6)
C21 C26 . 1.384(5)
C22 C23 . 1.378(6)
C22 H22 . 0.9400
C23 C24 . 1.381(6)
C23 H23 . 0.9400
C24 C25 . 1.360(6)
C25 C26 . 1.389(6)
C25 H25 . 0.9400
C26 H26 . 0.9400
C27 C28 . 1.453(9)
C27 H27A . 0.9700
C27 H27B . 0.9700
C27 H27C . 0.9700
C28 N3 . 1.128(8)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C12 H12 N3 0.94 2.53 3.436(8) 162.1
