#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/97/2239754.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_2239754
loop_
_publ_author_name
'Govindhan, Elumalai'
'Ganeshraja, A. S.'
'Bhavana, B.'
'Anbalagan, Krishnamoorthy'
'SubbiahPandi, Arunachalam'
_publ_section_title
;
 catena-Poly[[[bis(1H-imidazole-κN³)zinc(II)]-μ₂-imidazol-1-ido-κ²N:N']
 nitrate]
;
_journal_coeditor_code           SU2723
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m298
_journal_page_last               m299
_journal_paper_doi               10.1107/S1600536814015232
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (C3 H3 N2) (C3 H4 N2)2] N O3'
_chemical_formula_moiety         'C9 H10 N6 Zn +, N O3 -'
_chemical_formula_sum            'C9 H11 N7 O3 Zn'
_chemical_formula_weight         330.62
_chemical_name_systematic
'catena-Poly[[[bis(1H-imidazole-κN³)zinc(II)]-μ₂-imidazol-1-ido-κ²N:N'] nitrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.011(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1812(10)
_cell_length_b                   10.0713(7)
_cell_length_c                   11.3628(10)
_cell_measurement_reflns_used    1994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.91
_cell_volume                     1393.78(19)
_computing_cell_refinement       'CrysAlis CCD (Oxford  Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford  Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford  Diffraction, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_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  0.0249
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7564
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.100
_diffrn_reflns_theta_min         3.910
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.300
_refine_ls_extinction_coef       0.0081(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+0.2989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                2419
_reflns_number_total             3132
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2723sup1.cf
_cod_data_source_block           I
_cod_database_code               2239754
_cod_database_fobs_code          2239754
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2.013
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_occupancy
Zn Zn1 0.36252(2) 0.46682(2) 0.22841(2) 0.03923(12) Uani d 1
N N1 0.25332(15) 0.47069(19) 0.35663(18) 0.0432(5) Uani d 1
N N2 0.13625(19) 0.4040(3) 0.4868(2) 0.0660(7) Uani d 1
H H2N 0.087(2) 0.347(3) 0.521(3) 0.079 Uiso d 1
N N3 0.28898(17) 0.5089(2) 0.07477(18) 0.0453(5) Uani d 1
N N4 0.1623(2) 0.5621(2) -0.0543(2) 0.0629(6) Uani d 1
H H4N 0.0994(18) 0.591(3) -0.081(3) 0.075 Uiso d 1
N N5 0.42417(16) 0.28445(18) 0.21108(18) 0.0445(5) Uani d 1
N N6 0.47785(15) 0.59804(18) 0.27271(17) 0.0417(4) Uani d 1
C C1 0.1922(2) 0.3708(3) 0.3939(2) 0.0542(7) Uani d 1
H H1 0.1894 0.2875 0.3585 0.065 Uiso calc 1
C C2 0.1596(2) 0.5311(4) 0.5132(3) 0.0699(9) Uani d 1
H H2 0.1314 0.5802 0.5750 0.084 Uiso calc 1
C C3 0.2327(2) 0.5742(3) 0.4320(3) 0.0591(7) Uani d 1
H H3 0.2632 0.6587 0.4282 0.071 Uiso calc 1
C C4 0.1872(2) 0.5504(3) 0.0592(3) 0.0547(7) Uani d 1
H H4 0.1392 0.5689 0.1198 0.066 Uiso calc 1
C C5 0.2504(3) 0.5270(3) -0.1158(3) 0.0730(9) Uani d 1
H H5 0.2564 0.5264 -0.1973 0.088 Uiso calc 1
C C6 0.3286(3) 0.4929(3) -0.0364(3) 0.0642(8) Uani d 1
H H6 0.3986 0.4632 -0.0542 0.077 Uiso calc 1
C C7 0.3839(3) 0.1932(3) 0.1340(3) 0.0754(10) Uani d 1
H H7 0.3248 0.2063 0.0824 0.090 Uiso calc 1
C C8 0.50637(19) 0.2215(2) 0.2642(2) 0.0445(6) Uani d 1
H H8 0.5497 0.2606 0.3227 0.053 Uiso calc 1
C C9 0.5567(3) 0.5799(3) 0.3560(3) 0.0733(10) Uani d 1
H H9 0.5684 0.5026 0.3993 0.088 Uiso calc 1
O O1 -0.02383(16) 0.7857(2) 0.38003(18) 0.0670(5) Uani d 1
O O2 -0.0378(2) 0.6253(3) 0.2556(2) 0.0974(8) Uani d 1
O O3 0.0817(2) 0.7775(2) 0.23084(19) 0.0834(7) Uani d 1
N N7 0.00643(19) 0.7290(2) 0.2867(2) 0.0568(6) Uani d 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'
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'
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
N6 Zn1 N1 . . 106.27(8)
N6 Zn1 N3 . . 112.65(8)
N1 Zn1 N3 . . 109.94(8)
N6 Zn1 N5 . . 111.81(8)
N1 Zn1 N5 . . 110.35(8)
N3 Zn1 N5 . . 105.86(8)
C1 N1 C3 . . 105.5(2)
C1 N1 Zn1 . . 127.24(18)
C3 N1 Zn1 . . 127.06(19)
C1 N2 C2 . . 108.1(3)
C1 N2 H2N . . 122(2)
C2 N2 H2N . . 130(2)
C4 N3 C6 . . 105.0(2)
C4 N3 Zn1 . . 126.31(19)
C6 N3 Zn1 . . 128.51(18)
C4 N4 C5 . . 108.2(3)
C4 N4 H4N . . 124(2)
C5 N4 H4N . . 128(2)
C8 N5 C7 . . 103.4(2)
C8 N5 Zn1 . . 132.85(15)
C7 N5 Zn1 . . 123.74(16)
C8 N6 C9 2_655 . 104.1(2)
C8 N6 Zn1 2_655 . 130.45(16)
C9 N6 Zn1 . . 125.38(17)
N2 C1 N1 . . 111.5(3)
N2 C1 H1 . . 124.2
N1 C1 H1 . . 124.2
N2 C2 C3 . . 106.9(3)
N2 C2 H2 . . 126.6
C3 C2 H2 . . 126.6
C2 C3 N1 . . 108.0(3)
C2 C3 H3 . . 126.0
N1 C3 H3 . . 126.0
N3 C4 N4 . . 111.0(3)
N3 C4 H4 . . 124.5
N4 C4 H4 . . 124.5
N4 C5 C6 . . 106.3(3)
N4 C5 H5 . . 126.8
C6 C5 H5 . . 126.8
C5 C6 N3 . . 109.4(3)
C5 C6 H6 . . 125.3
N3 C6 H6 . . 125.3
N5 C7 C9 . 2_645 109.3(2)
N5 C7 H7 . . 125.3
C9 C7 H7 2_645 . 125.3
N5 C8 N6 . 2_645 114.7(2)
N5 C8 H8 . . 122.6
N6 C8 H8 2_645 . 122.6
N6 C9 C7 . 2_655 108.5(2)
N6 C9 H9 . . 125.8
C7 C9 H9 2_655 . 125.8
O2 N7 O3 . . 121.4(3)
O2 N7 O1 . . 119.6(2)
O3 N7 O1 . . 119.1(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 N6 . 1.9871(18) y
Zn1 N1 . 1.990(2) y
Zn1 N3 . 1.994(2) y
Zn1 N5 . 1.9954(19) y
N1 C1 . 1.325(3) ?
N1 C3 . 1.375(3) ?
N2 C1 . 1.310(4) ?
N2 C2 . 1.344(4) ?
N2 H2N . 0.915(18) ?
N3 C4 . 1.317(3) ?
N3 C6 . 1.369(3) ?
N4 C4 . 1.325(4) ?
N4 C5 . 1.339(4) ?
N4 H4N . 0.872(17) ?
N5 C8 . 1.322(3) ?
N5 C7 . 1.355(3) ?
N6 C8 2_655 1.327(3) ?
N6 C9 . 1.349(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.364(4) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 H4 . 0.9300 ?
C5 C6 . 1.345(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C9 2_645 1.355(4) ?
C7 H7 . 0.9300 ?
C8 N6 2_645 1.327(3) ?
C8 H8 . 0.9300 ?
C9 C7 2_655 1.355(4) ?
C9 H9 . 0.9300 ?
O1 N7 . 1.265(3) ?
O2 N7 . 1.224(3) ?
O3 N7 . 1.226(3) ?
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
N2 H2N O1 3_566 0.92(3) 1.92(3) 2.809(3) 162(3) yes
N4 H4N O1 4_575 0.87(2) 1.99(3) 2.826(3) 161(3) yes
N4 H4N O3 4_575 0.87(2) 2.52(3) 3.074(3) 122(2) yes
C2 H2 O3 4_576 0.93 2.37 3.289(4) 172 yes
C4 H4 O3 . 0.93 2.55 3.283(4) 135 yes
C7 H7 Cg1 4_554 0.93 2.88 3.587(4) 133 yes
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_4
_geom_torsion
C2 N2 C1 N1 . . 0.4(3)
C3 N1 C1 N2 . . -0.6(3)
Zn1 N1 C1 N2 . . 174.19(16)
C1 N2 C2 C3 . . -0.1(3)
N2 C2 C3 N1 . . -0.3(3)
C1 N1 C3 C2 . . 0.5(3)
Zn1 N1 C3 C2 . . -174.26(18)
C6 N3 C4 N4 . . -0.6(3)
Zn1 N3 C4 N4 . . -176.58(18)
C5 N4 C4 N3 . . 0.1(3)
C4 N4 C5 C6 . . 0.5(4)
N4 C5 C6 N3 . . -0.9(4)
C4 N3 C6 C5 . . 0.9(3)
Zn1 N3 C6 C5 . . 176.7(2)
C8 N5 C7 C9 . 2_645 0.0(4)
Zn1 N5 C7 C9 . 2_645 -179.8(2)
C7 N5 C8 N6 . 2_645 0.2(3)
Zn1 N5 C8 N6 . 2_645 179.99(17)
C8 N6 C9 C7 2_655 2_655 0.3(4)
Zn1 N6 C9 C7 . 2_655 -176.6(2)
