#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/83/1518329.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_1518329
loop_
_publ_author_name
'Mautner, Franz A.'
'Scherzer, Michael'
'Berger, Christian'
'Fischer, Roland C.'
'Massoud, Salah S.'
_publ_section_title
;
 Synthesis, characterization and luminescence properties of zinc(II)
 complexes of pseudohalides and nitrite derived from 4-azidopyridine
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              46
_journal_page_last               51
_journal_paper_doi               10.1016/j.ica.2014.10.018
_journal_volume                  425
_journal_year                    2015
_chemical_formula_moiety         'C10 H8 N14 Zn'
_chemical_formula_sum            'C10 H8 N14 Zn'
_chemical_formula_weight         389.67
_chemical_name_common            '[Zn(N3)2(4-azpy)2]n'
_chemical_name_systematic
; 
 ? 
;
_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                109.876(2)
_cell_angle_beta                 91.188(2)
_cell_angle_gamma                98.745(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1876(4)
_cell_length_b                   8.2228(4)
_cell_length_c                   11.8147(6)
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.00
_cell_volume                     737.10(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       ω-scans
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17851
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.8353
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0173P)²+0.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                3759
_reflns_number_total             4124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            RF446AF2.cif
_cod_data_source_block           rf446
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_database_code               1518329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.300513(18) -0.015898(18) 0.518546(13) 0.00891(5) Uani 1 1 d .
N1 N 0.52549(13) 0.17338(14) 0.57966(9) 0.0114(2) Uani 1 1 d .
N2 N 0.55548(13) 0.28867(14) 0.67643(10) 0.0108(2) Uani 1 1 d .
N3 N 0.58483(15) 0.39988(15) 0.76889(11) 0.0180(2) Uani 1 1 d .
N4 N 0.15504(14) 0.17572(15) 0.63434(10) 0.0138(2) Uani 1 1 d .
N5 N 0.03021(14) 0.20321(13) 0.59937(9) 0.0106(2) Uani 1 1 d .
N6 N 0.09422(14) -0.23473(14) 0.43380(10) 0.0135(2) Uani 1 1 d .
N7 N 0.31240(14) -0.11105(14) 0.66429(10) 0.0112(2) Uani 1 1 d .
N8 N 0.33996(16) -0.27997(15) 0.96080(10) 0.0168(2) Uani 1 1 d .
N9 N 0.32716(14) -0.44038(15) 0.94459(9) 0.0125(2) Uani 1 1 d .
N10 N 0.31612(15) -0.57720(15) 0.94629(10) 0.0167(2) Uani 1 1 d .
N11 N 0.24895(14) 0.08271(14) 0.37644(10) 0.0113(2) Uani 1 1 d .
N12 N 0.07567(15) 0.24958(15) 0.10529(10) 0.0159(2) Uani 1 1 d .
N13 N 0.06130(14) 0.40662(15) 0.13001(10) 0.0134(2) Uani 1 1 d .
N14 N 0.03974(15) 0.54184(16) 0.13761(11) 0.0182(2) Uani 1 1 d .
C1 C 0.33239(17) -0.00051(17) 0.77927(12) 0.0135(3) Uani 1 1 d .
H1 H 0.3406 0.1190 0.7937 0.016 Uiso 1 1 calc R
C2 C 0.34136(18) -0.05514(17) 0.87688(12) 0.0146(3) Uani 1 1 d .
H2 H 0.3549 0.0258 0.9551 0.018 Uiso 1 1 calc R
C3 C 0.32975(16) -0.23340(17) 0.85644(12) 0.0122(2) Uani 1 1 d .
C4 C 0.30755(17) -0.35072(17) 0.73814(12) 0.0141(3) Uani 1 1 d .
H4 H 0.2980 -0.4709 0.7214 0.017 Uiso 1 1 calc R
C5 C 0.30010(18) -0.28279(17) 0.64599(12) 0.0151(3) Uani 1 1 d .
H5 H 0.2857 -0.3609 0.5668 0.018 Uiso 1 1 calc R
C6 C 0.23811(17) 0.25246(17) 0.40147(12) 0.0131(3) Uani 1 1 d .
H6 H 0.2704 0.3298 0.4795 0.016 Uiso 1 1 calc R
C7 C 0.18181(17) 0.31898(17) 0.31804(12) 0.0129(3) Uani 1 1 d .
H7 H 0.1746 0.4373 0.3393 0.015 Uiso 1 1 calc R
C8 C 0.13626(16) 0.20271(17) 0.20100(11) 0.0119(2) Uani 1 1 d .
C9 C 0.14918(17) 0.02739(17) 0.17271(12) 0.0143(3) Uani 1 1 d .
H9 H 0.1204 -0.0522 0.0948 0.017 Uiso 1 1 calc R
C10 C 0.20565(17) -0.02607(17) 0.26271(12) 0.0134(3) Uani 1 1 d .
H10 H 0.2142 -0.1438 0.2436 0.016 Uiso 1 1 calc R
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'
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'
H H 0.0000 0.0000 '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
N7 Zn1 N1 94.82(4) . .
N7 Zn1 N11 171.13(4) . .
N1 Zn1 N11 91.17(4) . .
N7 Zn1 N1 93.20(4) . 2_656
N1 Zn1 N1 80.71(4) . 2_656
N11 Zn1 N1 94.21(4) . 2_656
N7 Zn1 N6 87.62(4) . .
N1 Zn1 N6 170.72(4) . .
N11 Zn1 N6 87.48(4) . .
N1 Zn1 N6 90.23(4) 2_656 .
N7 Zn1 N4 86.08(4) . .
N1 Zn1 N4 90.70(4) . .
N11 Zn1 N4 87.32(4) . .
N1 Zn1 N4 171.29(4) 2_656 .
N6 Zn1 N4 98.41(4) . .
N2 N1 Zn1 126.57(9) . .
N2 N1 Zn1 125.61(9) . 2_656
Zn1 N1 Zn1 99.29(4) . 2_656
N3 N2 N1 179.57(14) . .
N5 N4 Zn1 123.12(9) . .
N4 N5 N6 178.43(13) . 2_556
N5 N6 Zn1 118.64(9) 2_556 .
C5 N7 C1 117.15(11) . .
C5 N7 Zn1 121.86(9) . .
C1 N7 Zn1 121.00(8) . .
N9 N8 C3 116.88(11) . .
N10 N9 N8 170.79(13) . .
C10 N11 C6 117.24(11) . .
C10 N11 Zn1 121.29(8) . .
C6 N11 Zn1 120.92(8) . .
N13 N12 C8 116.50(11) . .
N14 N13 N12 171.18(13) . .
N7 C1 C2 123.34(12) . .
N7 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 118.85(12) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C2 C3 C4 118.91(12) . .
C2 C3 N8 115.77(11) . .
C4 C3 N8 125.32(12) . .
C5 C4 C3 117.90(12) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
N7 C5 C4 123.86(12) . .
N7 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N11 C6 C7 123.82(12) . .
N11 C6 H6 118.1 . .
C7 C6 H6 118.1 . .
C6 C7 C8 117.64(12) . .
C6 C7 H7 121.2 . .
C8 C7 H7 121.2 . .
C9 C8 C7 119.46(12) . .
C9 C8 N12 115.88(11) . .
C7 C8 N12 124.66(11) . .
C10 C9 C8 118.39(12) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
N11 C10 C9 123.42(12) . .
N11 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N7 2.1258(11) .
Zn1 N1 2.1554(11) .
Zn1 N11 2.1575(11) .
Zn1 N1 2.1588(11) 2_656
Zn1 N6 2.2077(11) .
Zn1 N4 2.2239(11) .
N1 N2 1.2028(15) .
N1 Zn1 2.1588(11) 2_656
N2 N3 1.1534(16) .
N4 N5 1.1759(16) .
N5 N6 1.1796(16) 2_556
N6 N5 1.1797(16) 2_556
N7 C5 1.3414(16) .
N7 C1 1.3432(17) .
N8 N9 1.2542(15) .
N8 C3 1.4143(17) .
N9 N10 1.1220(15) .
N11 C10 1.3409(17) .
N11 C6 1.3423(16) .
N12 N13 1.2481(15) .
N12 C8 1.4158(16) .
N13 N14 1.1260(16) .
C1 C2 1.3769(18) .
C1 H1 0.9300 .
C2 C3 1.3899(18) .
C2 H2 0.9300 .
C3 C4 1.3916(18) .
C4 C5 1.3863(18) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.3813(18) .
C6 H6 0.9300 .
C7 C8 1.3915(18) .
C7 H7 0.9300 .
C8 C9 1.3861(18) .
C9 C10 1.3772(19) .
C9 H9 0.9300 .
C10 H10 0.9300 .
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
C3 N8 N9 N10 -174.5(8)
C8 N12 N13 N14 -175.7(8)
C5 N7 C1 C2 0.3(2)
N7 C1 C2 C3 0.2(2)
C1 C2 C3 C4 -0.7(2)
C1 C2 C3 N8 179.99(13)
N9 N8 C3 C2 178.91(12)
N9 N8 C3 C4 -0.3(2)
C2 C3 C4 C5 0.8(2)
N8 C3 C4 C5 179.96(13)
C1 N7 C5 C4 -0.3(2)
C3 C4 C5 N7 -0.3(2)
C10 N11 C6 C7 1.6(2)
N11 C6 C7 C8 -1.0(2)
C6 C7 C8 C9 -0.16(19)
C6 C7 C8 N12 179.74(12)
N13 N12 C8 C9 179.05(12)
N13 N12 C8 C7 -0.9(2)
C7 C8 C9 C10 0.6(2)
N12 C8 C9 C10 -179.27(12)
C6 N11 C10 C9 -1.0(2)
Zn1 N11 C10 C9 170.56(10)
C8 C9 C10 N11 0.0(2)
