#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:00:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179435 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/32/4333257.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_4333257
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           154
_symmetry_cell_setting           rhombohedral
_symmetry_Int_Tables_number      154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 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                   9.7240(5)
_cell_length_b                   9.7240(5)
_cell_length_c                   25.710(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2105.3(3)
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24313
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.38
_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    7.438
_exptl_absorpt_correction_T_max  0.1241
_exptl_absorpt_correction_T_min  0.1074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0197
_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)+(0.0227P)²+1.2091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                3423
_reflns_number_total             3583
_reflns_threshold_expression     I>2σ
_cod_data_source_file            ic700428esup1.cif
_cod_data_source_block           2a
_cod_original_cell_volume        2105.4(3)
_cod_database_code               4333257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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 0.75397(3) 0.34182(3) 0.074535(10) 0.01975(6) Uani 1 1 d .
Br2 Br 0.78436(3) 0.72268(3) 0.144708(11) 0.02329(7) Uani 1 1 d .
C1 C 0.0033(3) -0.2930(3) 0.41572(9) 0.0150(5) Uani 1 1 d .
C2 C 0.1108(3) -0.4307(3) 0.39289(11) 0.0227(6) Uani 1 1 d .
C3 C 0.1927(3) -0.2908(3) 0.36834(11) 0.0199(5) Uani 1 1 d .
C4 C 0.4495(3) 0.3029(3) 0.22616(10) 0.0177(5) Uani 1 1 d .
C5 C 0.4906(3) 0.1028(3) 0.24358(11) 0.0210(5) Uani 1 1 d .
C6 C 0.5717(3) 0.1803(3) 0.20049(11) 0.0212(5) Uani 1 1 d .
C7 C 0.3119(3) 0.1418(3) 0.30460(9) 0.0152(5) Uani 1 1 d .
C8 C 0.2721(4) 0.2479(3) 0.32559(11) 0.0237(6) Uani 1 1 d .
C9 C 0.1784(4) 0.1986(3) 0.36990(12) 0.0278(6) Uani 1 1 d .
C10 C 0.1286(3) 0.0508(3) 0.39105(10) 0.0217(5) Uani 1 1 d .
C11 C 0.1731(3) -0.0459(3) 0.36547(9) 0.0141(5) Uani 1 1 d .
N1 N 0.1249(2) -0.2022(2) 0.38295(8) 0.0130(4) Uani 1 1 d .
N2 N -0.0086(2) -0.4320(2) 0.42269(8) 0.0156(4) Uani 1 1 d .
N3 N 0.5457(3) 0.3046(3) 0.18965(8) 0.0174(4) Uani 1 1 d .
N4 N 0.4123(2) 0.1816(2) 0.25997(8) 0.0155(4) Uani 1 1 d .
N5 N 0.2630(2) -0.0034(2) 0.32267(8) 0.0139(4) Uani 1 1 d .
O1 O -0.1506(13) -0.1506(13) 0.5000 0.102(4) Uani 0.50 2 d SP
Zn1 Zn 0.62568(3) 0.44701(3) 0.126894(11) 0.01411(6) Uani 1 1 d .
H1 H -0.0642 -0.2613 0.4296 0.050 Uiso 1 1 d .
H2 H 0.1139 -0.5230 0.3922 0.050 Uiso 1 1 d .
H3 H 0.2713 -0.2516 0.3450 0.050 Uiso 1 1 d .
H4 H 0.4101 0.3686 0.2279 0.050 Uiso 1 1 d .
H5 H 0.4730 0.0159 0.2617 0.050 Uiso 1 1 d .
H6 H 0.6244 0.1529 0.1797 0.050 Uiso 1 1 d .
H8 H 0.3112 0.3473 0.3124 0.050 Uiso 1 1 d .
H9 H 0.1297 0.2563 0.3811 0.050 Uiso 1 1 d .
H10 H 0.0729 0.0167 0.4209 0.050 Uiso 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 110.8(2) . .
N2 C1 H1 125.4 . .
N1 C1 H1 123.8 . .
C3 C2 N2 109.9(2) . .
C3 C2 H2 133.9 . .
N2 C2 H2 116.1 . .
C2 C3 N1 106.2(2) . .
C2 C3 H3 134.1 . .
N1 C3 H3 119.5 . .
N3 C4 N4 110.2(2) . .
N3 C4 H4 125.4 . .
N4 C4 H4 124.3 . .
C6 C5 N4 105.7(2) . .
C6 C5 H5 136.9 . .
N4 C5 H5 117.4 . .
C5 C6 N3 110.0(2) . .
C5 C6 H6 127.1 . .
N3 C6 H6 122.5 . .
N5 C7 C8 124.9(2) . .
N5 C7 N4 113.7(2) . .
C8 C7 N4 121.4(2) . .
C7 C8 C9 116.4(2) . .
C7 C8 H8 121.6 . .
C9 C8 H8 121.8 . .
C10 C9 C8 120.8(2) . .
C10 C9 H9 118.8 . .
C8 C9 H9 119.0 . .
C9 C10 C11 117.1(2) . .
C9 C10 H10 123.5 . .
C11 C10 H10 119.3 . .
N5 C11 C10 124.1(2) . .
N5 C11 N1 114.0(2) . .
C10 C11 N1 121.9(2) . .
C1 N1 C3 107.29(19) . .
C1 N1 C11 127.3(2) . .
C3 N1 C11 125.4(2) . .
C1 N2 C2 105.9(2) . .
C1 N2 Zn1 129.40(18) . 3
C2 N2 Zn1 124.29(17) . 3
C4 N3 C6 106.5(2) . .
C4 N3 Zn1 127.37(17) . .
C6 N3 Zn1 125.95(18) . .
C4 N4 C5 107.6(2) . .
C4 N4 C7 126.7(2) . .
C5 N4 C7 125.7(2) . .
C7 N5 C11 116.6(2) . .
N3 Zn1 N2 106.67(9) . 2_554
N3 Zn1 Br2 115.56(7) . .
N2 Zn1 Br2 105.22(6) 2_554 .
N3 Zn1 Br1 105.22(6) . .
N2 Zn1 Br1 109.79(6) 2_554 .
Br2 Zn1 Br1 114.133(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Zn1 2.3855(4) .
Br2 Zn1 2.3749(4) .
C1 N2 1.311(3) .
C1 N1 1.358(3) .
C1 H1 0.9246 .
C2 C3 1.341(4) .
C2 N2 1.386(3) .
C2 H2 0.9134 .
C3 N1 1.373(3) .
C3 H3 0.8933 .
C4 N3 1.319(3) .
C4 N4 1.361(3) .
C4 H4 0.8958 .
C5 C6 1.350(4) .
C5 N4 1.388(3) .
C5 H5 0.9033 .
C6 N3 1.382(3) .
C6 H6 0.8691 .
C7 N5 1.328(3) .
C7 C8 1.380(4) .
C7 N4 1.429(3) .
C8 C9 1.386(4) .
C8 H8 0.9089 .
C9 C10 1.379(4) .
C9 H9 0.9416 .
C10 C11 1.383(3) .
C10 H10 0.9018 .
C11 N5 1.336(3) .
C11 N1 1.421(3) .
N2 Zn1 2.024(2) 3
N3 Zn1 2.012(2) .
Zn1 N2 2.024(2) 2_554
