#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/83/2228322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2228322
loop_
_publ_author_name
'Lin, Jing'
'Cai, Wen-Lian'
'Li, Xi-Zhong'
'Huang, Sen-Ke'
_publ_section_title
;
 catena-Poly[[dichloridozinc(II)]-μ-[1,1'-(butane-1,4-diyl)diimidazole-κ²N³:N^3'^]]
;
_journal_coeditor_code           GK2314
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1580
_journal_paper_doi               10.1107/S1600536810046611
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Cl2 (C10 H14 N4)]'
_chemical_formula_moiety         'C10 H14 Cl2 N4 Zn'
_chemical_formula_sum            'C10 H14 Cl2 N4 Zn'
_chemical_formula_weight         326.52
_chemical_name_systematic
;
catena-Poly[[dichloridozinc(II)]-μ-[1,1'-(butane-1,4-diyl)diimidazole-
κ²N³:N^3'^]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8583(16)
_cell_length_b                   11.689(2)
_cell_length_c                   15.882(3)
_cell_measurement_reflns_used    13865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.11
_cell_volume                     1455.6(5)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13865
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0390
_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)+(0.0822P)²+0.5697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                2701
_reflns_number_total             3309
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2314.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228322
_cod_database_fobs_code          2228322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.03756(4) 0.88757(3) 0.221856(19) 0.03812(15) Uani d . 1 . .
Cl Cl1 0.16460(10) 1.03238(7) 0.15605(5) 0.0490(2) Uani d . 1 . .
Cl Cl2 -0.16703(11) 0.94302(9) 0.30450(5) 0.0595(3) Uani d . 1 . .
N N1 -0.0583(3) 0.7849(2) 0.12834(15) 0.0459(6) Uani d . 1 . .
N N2 -0.1741(4) 0.6401(3) 0.05838(18) 0.0564(7) Uani d . 1 . .
N N3 0.2244(3) 0.7996(2) 0.28566(15) 0.0414(5) Uani d . 1 . .
N N4 0.3570(3) 0.6570(2) 0.35199(15) 0.0418(5) Uani d . 1 . .
C C1 -0.1396(5) 0.6874(3) 0.1340(2) 0.0561(9) Uani d . 1 . .
H H1A -0.1695 0.6554 0.1845 0.067 Uiso calc R 1 . .
C C2 -0.0383(5) 0.7996(3) 0.0444(2) 0.0604(9) Uani d . 1 . .
H H2A 0.0175 0.8607 0.0209 0.072 Uiso calc R 1 . .
C C3 -0.1123(6) 0.7112(4) 0.0007(2) 0.0692(11) Uani d . 1 . .
H H3A -0.1192 0.7015 -0.0575 0.083 Uiso calc R 1 . .
C C4 -0.2665(6) 0.5326(3) 0.0393(3) 0.0721(11) Uani d . 1 . .
H H4A -0.2590 0.4840 0.0890 0.087 Uiso calc R 1 . .
H H4B -0.2132 0.4926 -0.0055 0.087 Uiso calc R 1 . .
C C5 -0.4511(6) 0.5543(3) 0.0128(3) 0.0687(11) Uani d . 1 . .
H H5A -0.4577 0.6072 -0.0344 0.082 Uiso calc R 1 . .
H H5B -0.5053 0.5904 0.0591 0.082 Uiso calc R 1 . .
C C6 0.2058(4) 0.7031(3) 0.32738(19) 0.0443(7) Uani d . 1 . .
H H6A 0.1011 0.6712 0.3383 0.053 Uiso calc R 1 . .
C C7 0.3969(4) 0.8154(3) 0.2830(2) 0.0539(8) Uani d . 1 . .
H H7A 0.4483 0.8769 0.2576 0.065 Uiso calc R 1 . .
C C8 0.4809(4) 0.7279(3) 0.3232(2) 0.0565(9) Uani d . 1 . .
H H8A 0.5984 0.7176 0.3299 0.068 Uiso calc R 1 . .
C C9 0.3835(4) 0.5474(3) 0.3955(2) 0.0487(7) Uani d . 1 . .
H H9A 0.4469 0.4969 0.3607 0.058 Uiso calc R 1 . .
H H9B 0.2735 0.5123 0.4026 0.058 Uiso calc R 1 . .
C C10 0.4794(4) 0.5590(3) 0.48174(18) 0.0437(7) Uani d . 1 . .
H H10A 0.5842 0.6014 0.4762 0.052 Uiso calc R 1 . .
H H10B 0.4102 0.6010 0.5195 0.052 Uiso calc R 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'
Zn Zn 0.2839 1.4301 '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'
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
N3 Zn1 N1 . . 106.94(11) ?
N3 Zn1 Cl2 . . 112.43(8) ?
N1 Zn1 Cl2 . . 110.90(8) ?
N3 Zn1 Cl1 . . 106.64(8) ?
N1 Zn1 Cl1 . . 105.09(8) ?
Cl2 Zn1 Cl1 . . 114.31(4) ?
C1 N1 C2 . . 105.3(3) ?
C1 N1 Zn1 . . 128.8(2) ?
C2 N1 Zn1 . . 125.7(2) ?
C1 N2 C3 . . 107.1(3) ?
C1 N2 C4 . . 127.4(3) ?
C3 N2 C4 . . 125.5(3) ?
C6 N3 C7 . . 105.8(2) ?
C6 N3 Zn1 . . 126.0(2) ?
C7 N3 Zn1 . . 127.3(2) ?
C6 N4 C8 . . 107.1(3) ?
C6 N4 C9 . . 125.8(3) ?
C8 N4 C9 . . 127.0(3) ?
N1 C1 N2 . . 111.7(3) ?
N1 C1 H1A . . 124.2 ?
N2 C1 H1A . . 124.2 ?
C3 C2 N1 . . 109.4(3) ?
C3 C2 H2A . . 125.3 ?
N1 C2 H2A . . 125.3 ?
N2 C3 C2 . . 106.5(3) ?
N2 C3 H3A . . 126.8 ?
C2 C3 H3A . . 126.8 ?
N2 C4 C5 . . 111.5(3) ?
N2 C4 H4A . . 109.3 ?
C5 C4 H4A . . 109.3 ?
N2 C4 H4B . . 109.3 ?
C5 C4 H4B . . 109.3 ?
H4A C4 H4B . . 108.0 ?
C4 C5 C5 . 3_465 113.2(5) ?
C4 C5 H5A . . 108.9 ?
C5 C5 H5A 3_465 . 108.9 ?
C4 C5 H5B . . 108.9 ?
C5 C5 H5B 3_465 . 108.9 ?
H5A C5 H5B . . 107.8 ?
N3 C6 N4 . . 111.4(3) ?
N3 C6 H6A . . 124.3 ?
N4 C6 H6A . . 124.3 ?
C8 C7 N3 . . 109.6(3) ?
C8 C7 H7A . . 125.2 ?
N3 C7 H7A . . 125.2 ?
C7 C8 N4 . . 106.1(3) ?
C7 C8 H8A . . 126.9 ?
N4 C8 H8A . . 126.9 ?
N4 C9 C10 . . 113.1(3) ?
N4 C9 H9A . . 109.0 ?
C10 C9 H9A . . 109.0 ?
N4 C9 H9B . . 109.0 ?
C10 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
C10 C10 C9 3_666 . 110.0(3) ?
C10 C10 H10A 3_666 . 109.7 ?
C9 C10 H10A . . 109.7 ?
C10 C10 H10B 3_666 . 109.7 ?
C9 C10 H10B . . 109.7 ?
H10A C10 H10B . . 108.2 ?
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 N3 . 2.010(2) ?
Zn1 N1 . 2.016(3) ?
Zn1 Cl2 . 2.2381(11) ?
Zn1 Cl1 . 2.2567(9) ?
N1 C1 . 1.312(4) ?
N1 C2 . 1.363(4) ?
N2 C1 . 1.334(4) ?
N2 C3 . 1.352(5) ?
N2 C4 . 1.472(5) ?
N3 C6 . 1.322(4) ?
N3 C7 . 1.371(4) ?
N4 C6 . 1.339(4) ?
N4 C8 . 1.380(4) ?
N4 C9 . 1.464(4) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.353(5) ?
C2 H2A . 0.9300 ?
C3 H3A . 0.9300 ?
C4 C5 . 1.505(6) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C5 3_465 1.525(7) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9300 ?
C7 C8 . 1.354(5) ?
C7 H7A . 0.9300 ?
C8 H8A . 0.9300 ?
C9 C10 . 1.524(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C10 3_666 1.522(6) ?
C10 H10A . 0.9700 ?
C10 H10B . 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
C3 H3A Cl2 4_575 0.93 2.77 3.601(4) 149.0
C6 H6A Cl1 2_545 0.93 2.65 3.553(3) 163.8
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 Zn1 N1 C1 . . . . 64.7(3) ?
Cl2 Zn1 N1 C1 . . . . -58.2(3) ?
Cl1 Zn1 N1 C1 . . . . 177.8(3) ?
N3 Zn1 N1 C2 . . . . -109.5(3) ?
Cl2 Zn1 N1 C2 . . . . 127.6(3) ?
Cl1 Zn1 N1 C2 . . . . 3.6(3) ?
N1 Zn1 N3 C6 . . . . -62.4(3) ?
Cl2 Zn1 N3 C6 . . . . 59.6(3) ?
Cl1 Zn1 N3 C6 . . . . -174.4(2) ?
N1 Zn1 N3 C7 . . . . 105.5(3) ?
Cl2 Zn1 N3 C7 . . . . -132.6(3) ?
Cl1 Zn1 N3 C7 . . . . -6.6(3) ?
C2 N1 C1 N2 . . . . -0.7(4) ?
Zn1 N1 C1 N2 . . . . -175.9(2) ?
C3 N2 C1 N1 . . . . -0.3(5) ?
C4 N2 C1 N1 . . . . -178.6(4) ?
C1 N1 C2 C3 . . . . 1.5(5) ?
Zn1 N1 C2 C3 . . . . 176.8(3) ?
C1 N2 C3 C2 . . . . 1.2(5) ?
C4 N2 C3 C2 . . . . 179.5(4) ?
N1 C2 C3 N2 . . . . -1.7(5) ?
C1 N2 C4 C5 . . . . 97.3(5) ?
C3 N2 C4 C5 . . . . -80.7(5) ?
N2 C4 C5 C5 . . . 3_465 176.4(4) ?
C7 N3 C6 N4 . . . . 0.4(4) ?
Zn1 N3 C6 N4 . . . . 170.4(2) ?
C8 N4 C6 N3 . . . . -0.8(4) ?
C9 N4 C6 N3 . . . . -176.6(3) ?
C6 N3 C7 C8 . . . . 0.1(4) ?
Zn1 N3 C7 C8 . . . . -169.7(2) ?
N3 C7 C8 N4 . . . . -0.6(4) ?
C6 N4 C8 C7 . . . . 0.9(4) ?
C9 N4 C8 C7 . . . . 176.6(3) ?
C6 N4 C9 C10 . . . . -120.0(3) ?
C8 N4 C9 C10 . . . . 65.1(4) ?
N4 C9 C10 C10 . . . 3_666 -173.2(3) ?
