#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:00:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179435 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/32/4333258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4333258
loop_
_publ_author_name
'Chen, Chih-Yuan'
'Cheng, Pi-Yun'
'Wu, Hsin-Hsuan'
'Lee, Hon Man'
_publ_section_title
;
 Conformational Effect of 2,6-Bis(imidazol-1-yl)pyridine on the
 Self-Assembly of 1D Coordination Chains:  Spontaneous Resolution,
 Supramolecular Isomerism, and Structural Transformation
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5691
_journal_page_last               5699
_journal_paper_doi               10.1021/ic700428e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C11 H9 Br2 N5 Zn, 0.25(O)'
_chemical_formula_sum            'C11 H9 Br2 N5 O0.25 Zn'
_chemical_formula_weight         440.42
_space_group_IT_number           152
_symmetry_cell_setting           rhombohedral
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.72760(10)
_cell_length_b                   9.72760(10)
_cell_length_c                   25.7448(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2109.75(5)
_computing_cell_refinement       'APEX2 v1.0-22'
_computing_data_collection       'APEX2 v1.0-22 (Bruker, 2004)'
_computing_data_reduction        'APEX2 v1.0-22'
_computing_molecular_graphics    'SHELXTL 5.1'
_computing_publication_material  'SHELXTL 5.1'
_computing_structure_refinement  'SHELXTL 5.1'
_computing_structure_solution    'SHELXTL 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11132
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.422
_exptl_absorpt_correction_T_max  0.4087
_exptl_absorpt_correction_T_min  0.2652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0250
_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)+(0.0198P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                3217
_reflns_number_total             3614
_reflns_threshold_expression     I>2σ
_cod_data_source_file            ic700428esup1.cif
_cod_data_source_block           2b
_cod_database_code               4333258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
Br1 Br 0.34169(4) 0.75386(4) 0.074607(10) 0.02163(8) Uani 1 1 d .
Br2 Br 0.72296(4) 0.78476(4) 0.144697(10) 0.02538(9) Uani 1 1 d .
C1 C -0.2927(4) 0.0036(4) 0.41587(9) 0.0159(6) Uani 1 1 d .
C2 C -0.4304(4) 0.1107(4) 0.39275(11) 0.0243(7) Uani 1 1 d .
C3 C -0.2908(4) 0.1929(4) 0.36802(10) 0.0211(7) Uani 1 1 d .
C4 C 0.3031(4) 0.4495(4) 0.22634(10) 0.0206(7) Uani 1 1 d .
C5 C 0.1029(4) 0.4895(4) 0.24362(10) 0.0226(7) Uani 1 1 d .
C6 C 0.1803(4) 0.5713(4) 0.20027(10) 0.0227(7) Uani 1 1 d .
C7 C 0.1419(4) 0.3119(4) 0.30472(9) 0.0166(7) Uani 1 1 d .
C8 C 0.2474(4) 0.2720(4) 0.32560(10) 0.0239(7) Uani 1 1 d .
C9 C 0.1982(4) 0.1786(5) 0.36998(12) 0.0304(8) Uani 1 1 d .
C10 C 0.0512(4) 0.1296(4) 0.39093(10) 0.0225(7) Uani 1 1 d .
C11 C -0.0463(4) 0.1725(4) 0.36544(9) 0.0149(6) Uani 1 1 d .
H1 H -0.2597 -0.0625 0.4295 0.050 Uiso 1 1 d .
H2 H -0.5353 0.1222 0.3916 0.050 Uiso 1 1 d .
H3 H -0.2321 0.2865 0.3448 0.050 Uiso 1 1 d .
H4 H 0.3818 0.4219 0.2297 0.050 Uiso 1 1 d .
H5 H 0.0140 0.4850 0.2617 0.050 Uiso 1 1 d .
H6 H 0.1603 0.6421 0.1784 0.050 Uiso 1 1 d .
H8 H 0.3376 0.2930 0.3075 0.050 Uiso 1 1 d .
H9 H 0.2610 0.1379 0.3824 0.050 Uiso 1 1 d .
H10 H 0.0001 0.0541 0.4138 0.050 Uiso 1 1 d .
N1 N -0.2021(3) 0.1248(3) 0.38294(8) 0.0135(5) Uani 1 1 d .
N2 N -0.4327(3) -0.0092(3) 0.42263(8) 0.0160(5) Uani 1 1 d .
N3 N 0.3051(3) 0.5463(3) 0.18978(8) 0.0178(5) Uani 1 1 d .
N4 N 0.1816(3) 0.4124(3) 0.25993(8) 0.0166(5) Uani 1 1 d .
N5 N -0.0031(3) 0.2634(3) 0.32276(8) 0.0147(5) Uani 1 1 d .
O1 O -0.1506(15) -0.1506(15) 0.5000 0.150(5) Uani 0.50 2 d SP
Zn1 Zn 0.44715(4) 0.62575(4) 0.126932(11) 0.01601(8) Uani 1 1 d .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 C1 N1 110.9(3) . .
N2 C1 H1 126.1 . .
N1 C1 H1 122.8 . .
C3 C2 N2 110.5(3) . .
C3 C2 H2 130.6 . .
N2 C2 H2 118.9 . .
C2 C3 N1 105.7(2) . .
C2 C3 H3 140.8 . .
N1 C3 H3 113.3 . .
N3 C4 N4 110.0(3) . .
N3 C4 H4 123.2 . .
N4 C4 H4 126.4 . .
C6 C5 N4 105.9(3) . .
C6 C5 H5 130.2 . .
N4 C5 H5 124.0 . .
C5 C6 N3 109.7(3) . .
C5 C6 H6 129.5 . .
N3 C6 H6 120.8 . .
N5 C7 C8 125.0(3) . .
N5 C7 N4 113.5(2) . .
C8 C7 N4 121.5(3) . .
C7 C8 C9 116.4(3) . .
C7 C8 H8 120.1 . .
C9 C8 H8 122.7 . .
C10 C9 C8 120.7(3) . .
C10 C9 H9 120.4 . .
C8 C9 H9 118.3 . .
C9 C10 C11 117.6(3) . .
C9 C10 H10 127.7 . .
C11 C10 H10 112.7 . .
N5 C11 C10 123.7(3) . .
N5 C11 N1 114.1(2) . .
C10 C11 N1 122.3(2) . .
C1 N1 C3 107.5(2) . .
C1 N1 C11 127.3(2) . .
C3 N1 C11 125.2(2) . .
C1 N2 C2 105.4(2) . .
C1 N2 Zn1 129.5(2) . 2
C2 N2 Zn1 124.7(2) . 2
C4 N3 C6 106.5(2) . .
C4 N3 Zn1 127.4(2) . .
C6 N3 Zn1 125.83(19) . .
C4 N4 C5 107.9(2) . .
C4 N4 C7 126.4(2) . .
C5 N4 C7 125.6(2) . .
C7 N5 C11 116.6(2) . .
N3 Zn1 N2 106.93(10) . 3_554
N3 Zn1 Br2 115.45(7) . .
N2 Zn1 Br2 105.31(7) 3_554 .
N3 Zn1 Br1 105.19(7) . .
N2 Zn1 Br1 109.59(6) 3_554 .
Br2 Zn1 Br1 114.127(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Zn1 2.3871(4) .
Br2 Zn1 2.3769(5) .
C1 N2 1.315(4) .
C1 N1 1.359(4) .
C1 H1 0.9200 .
C2 C3 1.343(4) .
C2 N2 1.388(4) .
C2 H2 1.0810 .
C3 N1 1.380(4) .
C3 H3 0.9961 .
C4 N3 1.324(4) .
C4 N4 1.360(4) .
C4 H4 0.9340 .
C5 C6 1.359(4) .
C5 N4 1.377(4) .
C5 H5 0.9635 .
C6 N3 1.379(4) .
C6 H6 0.9812 .
C7 N5 1.328(4) .
C7 C8 1.375(4) .
C7 N4 1.434(3) .
C8 C9 1.387(4) .
C8 H8 0.9216 .
C9 C10 1.371(4) .
C9 H9 0.9352 .
C10 C11 1.379(4) .
C10 H10 0.8765 .
C11 N5 1.340(3) .
C11 N1 1.418(4) .
N2 Zn1 2.021(2) 2
N3 Zn1 2.014(2) .
Zn1 N2 2.021(2) 3_554
