#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:00:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179435 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/32/4333256.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_4333256
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         '2(C11 H9 Cl2 N5 Zn), O'
_chemical_formula_sum            'C22 H18 Cl4 N10 O Zn2'
_chemical_formula_weight         711.00
_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            3
_cell_length_a                   9.61650(10)
_cell_length_b                   9.61650(10)
_cell_length_c                   25.2979(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2026.05(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9235
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.42
_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    2.210
_exptl_absorpt_correction_T_max  0.4606
_exptl_absorpt_correction_T_min  0.3851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0229
_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)+(0.0363P)²+0.6444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                3298
_reflns_number_total             3463
_reflns_threshold_expression     I>2σ
_cod_data_source_file            ic700428esup1.cif
_cod_data_source_block           1b
_cod_original_cell_volume        2026.04(4)
_cod_database_code               4333256
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
C1 C 0.5356(3) -0.3128(3) 0.27232(8) 0.0190(4) Uani 1 1 d .
C2 C 0.4185(3) -0.1852(3) 0.30183(8) 0.0215(5) Uani 1 1 d .
C3 C 0.5035(3) -0.1035(3) 0.25856(9) 0.0217(5) Uani 1 1 d .
C4 C 0.9917(3) 0.3021(3) 0.08285(8) 0.0171(4) Uani 1 1 d .
C5 C 0.8066(3) 0.3025(3) 0.13478(8) 0.0178(4) Uani 1 1 d .
C6 C 0.8908(3) 0.4453(3) 0.11049(9) 0.0215(5) Uani 1 1 d .
C7 C 0.8207(3) 0.0510(3) 0.13367(8) 0.0167(4) Uani 1 1 d .
C8 C 0.8645(3) -0.0455(3) 0.10631(9) 0.0266(5) Uani 1 1 d .
C9 C 0.8119(4) -0.1976(3) 0.12621(11) 0.0334(6) Uani 1 1 d .
C10 C 0.6793(3) -0.1427(3) 0.19444(8) 0.0176(5) Uani 1 1 d .
C14 C 0.7174(3) -0.2492(3) 0.17163(9) 0.0268(5) Uani 1 1 d .
Cl2 Cl 1.40403(7) 0.75817(7) 0.09110(2) 0.02194(12) Uani 1 1 d .
Cl3 Cl 1.07421(8) 0.79834(8) 0.02600(2) 0.02718(13) Uani 1 1 d .
N1 N 0.5779(2) -0.1858(2) 0.23992(7) 0.0167(4) Uani 1 1 d .
N2 N 0.4397(2) -0.3161(2) 0.31024(7) 0.0184(4) Uani 1 1 d .
N3 N 1.0064(2) 0.4451(2) 0.07776(7) 0.0165(4) Uani 1 1 d .
N4 N 0.8700(2) 0.2098(2) 0.11724(7) 0.0154(4) Uani 1 1 d .
N5 N 0.7296(2) 0.0056(2) 0.17711(7) 0.0156(4) Uani 1 1 d .
O1 O 0.1542(7) 0.1542(7) 0.0000 0.132(2) Uani 1 2 d S
Zn1 Zn 1.18076(3) 0.64145(3) 0.040611(9) 0.01554(7) Uani 1 1 d .
H1 H 0.5549 -0.3947 0.2675 0.050 Uiso 1 1 d .
H2 H 0.3575 -0.1600 0.3238 0.050 Uiso 1 1 d .
H3 H 0.5289 -0.0023 0.2411 0.050 Uiso 1 1 d .
H4 H 1.0517 0.2667 0.0681 0.050 Uiso 1 1 d .
H5 H 0.7190 0.2594 0.1588 0.050 Uiso 1 1 d .
H6 H 0.8781 0.5392 0.1116 0.050 Uiso 1 1 d .
H8 H 0.9120 -0.0114 0.0741 0.050 Uiso 1 1 d .
H9 H 0.8430 -0.2758 0.1121 0.050 Uiso 1 1 d .
H14 H 0.6771 -0.3455 0.1837 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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 110.6(2) . .
N2 C1 H1 121.5 . .
N1 C1 H1 127.3 . .
C3 C2 N2 109.2(2) . .
C3 C2 H2 127.7 . .
N2 C2 H2 123.1 . .
C2 C3 N1 106.1(2) . .
C2 C3 H3 135.7 . .
N1 C3 H3 118.0 . .
N3 C4 N4 110.45(19) . .
N3 C4 H4 127.6 . .
N4 C4 H4 121.9 . .
C6 C5 N4 106.14(19) . .
C6 C5 H5 133.4 . .
N4 C5 H5 120.4 . .
C5 C6 N3 110.2(2) . .
C5 C6 H6 130.2 . .
N3 C6 H6 119.5 . .
N5 C7 C8 124.3(2) . .
N5 C7 N4 113.92(19) . .
C8 C7 N4 121.81(19) . .
C9 C8 C7 117.1(2) . .
C9 C8 H8 124.0 . .
C7 C8 H8 118.2 . .
C8 C9 C14 120.4(2) . .
C8 C9 H9 125.1 . .
C14 C9 H9 114.3 . .
N5 C10 C14 124.8(2) . .
N5 C10 N1 113.91(19) . .
C14 C10 N1 121.3(2) . .
C10 C14 C9 116.7(2) . .
C10 C14 H14 120.5 . .
C9 C14 H14 122.5 . .
C1 N1 C3 107.53(18) . .
C1 N1 C10 127.0(2) . .
C3 N1 C10 125.44(19) . .
C1 N2 C2 106.57(18) . .
C1 N2 Zn1 128.52(16) . 2_645
C2 N2 Zn1 124.51(15) . 2_645
C4 N3 C6 106.02(19) . .
C4 N3 Zn1 128.75(17) . .
C6 N3 Zn1 124.52(16) . .
C4 N4 C5 107.22(18) . .
C4 N4 C7 127.02(19) . .
C5 N4 C7 125.73(18) . .
C10 N5 C7 116.67(19) . .
N2 Zn1 N3 106.28(8) 3_764 .
N2 Zn1 Cl3 117.31(6) 3_764 .
N3 Zn1 Cl3 105.11(6) . .
N2 Zn1 Cl2 104.39(6) 3_764 .
N3 Zn1 Cl2 109.86(5) . .
Cl3 Zn1 Cl2 113.62(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.320(3) .
C1 N1 1.354(3) .
C1 H1 0.9026 .
C2 C3 1.357(3) .
C2 N2 1.389(3) .
C2 H2 0.9237 .
C3 N1 1.387(3) .
C3 H3 0.9824 .
C4 N3 1.317(3) .
C4 N4 1.370(3) .
C4 H4 0.8854 .
C5 C6 1.345(3) .
C5 N4 1.380(3) .
C5 H5 0.9497 .
C6 N3 1.387(3) .
C6 H6 0.9703 .
C7 N5 1.336(3) .
C7 C8 1.382(3) .
C7 N4 1.416(3) .
C8 C9 1.381(3) .
C8 H8 0.9112 .
C9 C14 1.393(3) .
C9 H9 1.0040 .
C10 N5 1.331(3) .
C10 C14 1.375(3) .
C10 N1 1.429(3) .
C14 H14 0.8617 .
Cl2 Zn1 2.2564(6) .
Cl3 Zn1 2.2381(6) .
N2 Zn1 2.0139(18) 2_645
N3 Zn1 2.0235(19) .
Zn1 N2 2.0138(18) 3_764
