#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/16/2211673.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_2211673
loop_
_publ_author_name
'Xu, Wei-Dong'
'Shu, Mou-Hai'
_publ_section_title
Bis[μ-1,3-bis(imidazol-1-yl)benzene-κ²N³:N^3'^]bis[diazidozinc(II)]
_journal_coeditor_code           XU2146
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3341
_journal_page_last               m3342
_journal_paper_doi               10.1107/S1600536806047313
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn2 (N3)4 (C12 H10 N4)2]'
_chemical_formula_moiety         'C24 H20 N20 Zn2'
_chemical_formula_sum            'C24 H20 N20 Zn2'
_chemical_formula_weight         719.34
_chemical_name_systematic
;
Bis[μ-1,3-bis(imidazol-1-yl)benzene-κ²N³:N^3'^]bis[diazidozinc(II)]
;
_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                93.867(2)
_cell_angle_beta                 105.193(2)
_cell_angle_gamma                99.152(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4056(9)
_cell_length_b                   8.9749(10)
_cell_length_c                   11.4207(13)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.3
_cell_volume                     718.46(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.046
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3728
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         1.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.037
_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)+(0.0795P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                2267
_reflns_number_total             2574
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2146.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211673
_cod_database_fobs_code          2211673
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
Zn Zn 0.69891(6) 0.84854(4) 0.70653(4) 0.0361(2) Uani d . 1
N N1 0.7275(4) 0.8897(3) 0.5413(3) 0.0364(7) Uani d . 1
N N2 0.7581(4) 0.8499(3) 0.3567(3) 0.0323(7) Uani d . 1
N N3 0.9009(4) 0.4132(3) 0.1487(3) 0.0332(7) Uani d . 1
N N4 1.0819(4) 0.2478(4) 0.2092(3) 0.0372(7) Uani d . 1
N N5 0.4687(6) 0.7009(5) 0.6942(4) 0.0593(11) Uani d . 1
N N6 0.3528(6) 0.6434(4) 0.6034(3) 0.0508(9) Uani d . 1
N N7 0.2380(8) 0.5827(5) 0.5179(5) 0.0895(17) Uani d . 1
N N8 0.7230(7) 1.0332(4) 0.8108(3) 0.0598(11) Uani d . 1
N N9 0.7140(5) 1.1595(4) 0.7806(3) 0.0413(8) Uani d . 1
N N10 0.7034(6) 1.2797(5) 0.7579(4) 0.0618(11) Uani d . 1
C C1 0.7326(6) 0.7866(4) 0.4559(3) 0.0392(9) Uani d . 1
H H1 0.7201 0.6831 0.4630 0.047 Uiso calc R 1
C C2 0.7518(6) 1.0268(4) 0.4941(4) 0.0397(9) Uani d . 1
H H2 0.7554 1.1211 0.5348 0.048 Uiso calc R 1
C C3 0.7694(6) 1.0038(4) 0.3814(4) 0.0413(9) Uani d . 1
H H3 0.7859 1.0773 0.3296 0.050 Uiso calc R 1
C C4 0.7609(5) 0.7649(4) 0.2455(3) 0.0327(8) Uani d . 1
C C5 0.6804(5) 0.8152(5) 0.1345(3) 0.0400(9) Uani d . 1
H H5 0.6300 0.9039 0.1317 0.048 Uiso calc R 1
C C6 0.6771(6) 0.7302(5) 0.0287(4) 0.0412(9) Uani d . 1
H H6 0.6260 0.7634 -0.0462 0.049 Uiso calc R 1
C C7 0.7484(5) 0.5961(5) 0.0315(3) 0.0399(9) Uani d . 1
H H7 0.7432 0.5383 -0.0404 0.048 Uiso calc R 1
C C8 0.8269(5) 0.5509(4) 0.1437(3) 0.0324(8) Uani d . 1
C C9 0.8363(5) 0.6363(4) 0.2517(3) 0.0345(8) Uani d . 1
H H9 0.8930 0.6060 0.3269 0.041 Uiso calc R 1
C C10 1.0534(5) 0.3855(4) 0.2320(3) 0.0351(8) Uani d . 1
H H10 1.1287 0.4550 0.2973 0.042 Uiso calc R 1
C C11 0.8296(6) 0.2854(5) 0.0684(4) 0.0420(9) Uani d . 1
H H11 0.7241 0.2714 0.0005 0.050 Uiso calc R 1
C C12 0.9406(5) 0.1831(4) 0.1058(4) 0.0408(9) Uani d . 1
H H12 0.9245 0.0849 0.0681 0.049 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N8 Zn N5 . 113.8(2) y
N8 Zn N1 . 112.16(15) y
N5 Zn N1 . 111.59(15) y
N8 Zn N4 2_766 104.78(15) y
N5 Zn N4 2_766 105.99(15) y
N1 Zn N4 2_766 107.95(13) y
C1 N1 C2 . 105.6(3) ?
C1 N1 Zn . 125.2(3) ?
C2 N1 Zn . 129.1(3) ?
C1 N2 C3 . 106.9(3) ?
C1 N2 C4 . 124.2(3) ?
C3 N2 C4 . 128.8(3) ?
C10 N3 C11 . 107.1(3) ?
C10 N3 C8 . 126.9(3) ?
C11 N3 C8 . 126.0(3) ?
C10 N4 C12 . 106.3(3) ?
C10 N4 Zn 2_766 128.3(3) ?
C12 N4 Zn 2_766 125.1(3) ?
N6 N5 Zn . 126.7(3) ?
N7 N6 N5 . 177.1(5) ?
N9 N8 Zn . 127.5(3) ?
N10 N9 N8 . 176.4(4) ?
N1 C1 N2 . 111.2(3) ?
N1 C1 H1 . 124.4 ?
N2 C1 H1 . 124.4 ?
C3 C2 N1 . 109.7(3) ?
C3 C2 H2 . 125.1 ?
N1 C2 H2 . 125.1 ?
C2 C3 N2 . 106.5(3) ?
C2 C3 H3 . 126.7 ?
N2 C3 H3 . 126.7 ?
C9 C4 C5 . 121.9(4) ?
C9 C4 N2 . 119.4(3) ?
C5 C4 N2 . 118.6(3) ?
C6 C5 C4 . 118.2(4) ?
C6 C5 H5 . 120.9 ?
C4 C5 H5 . 120.9 ?
C5 C6 C7 . 121.4(4) ?
C5 C6 H6 . 119.3 ?
C7 C6 H6 . 119.3 ?
C8 C7 C6 . 118.2(4) ?
C8 C7 H7 . 120.9 ?
C6 C7 H7 . 120.9 ?
C7 C8 C9 . 121.6(4) ?
C7 C8 N3 . 119.1(3) ?
C9 C8 N3 . 119.3(3) ?
C4 C9 C8 . 118.6(3) ?
C4 C9 H9 . 120.7 ?
C8 C9 H9 . 120.7 ?
N4 C10 N3 . 111.0(3) ?
N4 C10 H10 . 124.5 ?
N3 C10 H10 . 124.5 ?
C12 C11 N3 . 106.9(3) ?
C12 C11 H11 . 126.5 ?
N3 C11 H11 . 126.5 ?
C11 C12 N4 . 108.7(3) ?
C11 C12 H12 . 125.7 ?
N4 C12 H12 . 125.7 ?
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
Zn N1 . 2.005(3) y
Zn N4 2_766 2.012(3) y
Zn N5 . 1.953(4) y
Zn N8 . 1.930(4) y
N1 C1 . 1.311(5) ?
N1 C2 . 1.382(5) ?
N2 C1 . 1.344(5) ?
N2 C3 . 1.375(5) ?
N2 C4 . 1.444(5) ?
N3 C10 . 1.342(5) ?
N3 C11 . 1.359(5) ?
N3 C8 . 1.428(5) ?
N4 C10 . 1.307(5) ?
N4 C12 . 1.375(5) ?
N5 N6 . 1.183(5) ?
N6 N7 . 1.148(5) ?
N8 N9 . 1.214(5) ?
N9 N10 . 1.136(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.333(6) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 C9 . 1.358(5) ?
C4 C5 . 1.390(5) ?
C5 C6 . 1.377(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.388(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.379(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.387(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.346(6) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
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
_geom_hbond_publ_flag
C1 H1 N7 2_666 0.93 2.47 3.384(6) 167 y
C10 H10 N7 1_655 0.93 2.56 3.431(6) 156 y
C11 H11 N9 1_544 0.93 2.62 3.245(6) 125 y
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
N8 Zn N1 C1 . 174.3(3)
N5 Zn N1 C1 . -56.7(4)
N4 Zn N1 C1 2_766 59.4(4)
N8 Zn N1 C2 . -3.3(4)
N5 Zn N1 C2 . 125.7(3)
N4 Zn N1 C2 2_766 -118.2(3)
N8 Zn N5 N6 . 125.7(4)
N1 Zn N5 N6 . -2.4(5)
N4 Zn N5 N6 2_766 -119.7(4)
N5 Zn N8 N9 . -111.9(4)
N1 Zn N8 N9 . 15.9(5)
N4 Zn N8 N9 2_766 132.8(4)
C2 N1 C1 N2 . -0.2(5)
Zn N1 C1 N2 . -178.3(2)
C3 N2 C1 N1 . -0.2(5)
C4 N2 C1 N1 . -177.0(3)
C1 N1 C2 C3 . 0.5(5)
Zn N1 C2 C3 . 178.5(3)
N1 C2 C3 N2 . -0.6(5)
C1 N2 C3 C2 . 0.5(4)
C4 N2 C3 C2 . 177.1(3)
C1 N2 C4 C9 . -34.8(5)
C3 N2 C4 C9 . 149.0(4)
C1 N2 C4 C5 . 143.1(4)
C3 N2 C4 C5 . -33.0(5)
C9 C4 C5 C6 . 0.4(6)
N2 C4 C5 C6 . -177.5(3)
C4 C5 C6 C7 . 1.3(6)
C5 C6 C7 C8 . -1.3(6)
C6 C7 C8 C9 . -0.3(6)
C6 C7 C8 N3 . 179.9(3)
C10 N3 C8 C7 . 144.8(4)
C11 N3 C8 C7 . -34.7(5)
C10 N3 C8 C9 . -35.0(5)
C11 N3 C8 C9 . 145.5(4)
C5 C4 C9 C8 . -1.9(6)
N2 C4 C9 C8 . 176.0(3)
C7 C8 C9 C4 . 1.9(6)
N3 C8 C9 C4 . -178.3(3)
C12 N4 C10 N3 . 0.0(4)
Zn N4 C10 N3 2_766 173.8(2)
C11 N3 C10 N4 . -0.2(4)
C8 N3 C10 N4 . -179.8(3)
C10 N3 C11 C12 . 0.3(4)
C8 N3 C11 C12 . 179.9(3)
N3 C11 C12 N4 . -0.4(5)
C10 N4 C12 C11 . 0.2(4)
Zn N4 C12 C11 2_766 -173.9(3)
