#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202763.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_7202763
loop_
_publ_author_name
'Ghoreishi Amiri, Maryam'
'Mahmoudi, Ghodrat'
'Morsali, Ali'
'Hunter, Allen D.'
'Zeller, Matthias'
_publ_section_title
;
 Zinc(ii) nitrite coordination polymers based on rigid and flexible
 organic nitrogen donor ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              686
_journal_paper_doi               10.1039/b701711a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C12 H12 N4 O4 Zn'
_chemical_formula_weight         341.63
_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                100.9910(10)
_cell_angle_beta                 91.8270(10)
_cell_angle_gamma                94.1040(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8528(4)
_cell_length_b                   7.1459(4)
_cell_length_c                   14.3017(8)
_cell_measurement_reflns_used    7566
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.90
_cell_volume                     685.00(7)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7123
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0215
_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)+(0.0323P)²+0.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                3305
_reflns_number_total             3386
_reflns_threshold_expression     >I>2σ(I)
_cod_data_source_file            b701711a.txt
_cod_data_source_block           06mz241m
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        684.99(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202763
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0038(2) 0.97526(19) 0.80416(10) 0.0204(2) Uani 1 1 d . . .
H1 H -0.0769 0.9042 0.7498 0.024 Uiso 1 1 calc R . .
C2 C -0.0828(2) 1.13220(19) 0.85742(10) 0.0223(3) Uani 1 1 d . . .
H2 H -0.2073 1.1676 0.8391 0.027 Uiso 1 1 calc R . .
C3 C 0.0203(2) 1.23762(18) 0.93768(9) 0.0191(2) Uani 1 1 d . . .
C4 C 0.2033(2) 1.18034(19) 0.96022(10) 0.0229(3) Uani 1 1 d . . .
H4 H 0.2793 1.2489 1.0143 0.027 Uiso 1 1 calc R . .
C5 C 0.2733(2) 1.02273(19) 0.90322(10) 0.0210(2) Uani 1 1 d . . .
H5 H 0.3987 0.9859 0.9192 0.025 Uiso 1 1 calc R . .
C6 C -0.0631(2) 1.40705(18) 0.99828(11) 0.0252(3) Uani 1 1 d . . .
H6A H -0.0752 1.3835 1.0639 0.030 Uiso 1 1 calc R . .
H6B H -0.1960 1.4205 0.9725 0.030 Uiso 1 1 calc R . .
C7 C 0.58135(19) 0.67401(18) 0.60295(9) 0.0185(2) Uani 1 1 d . . .
H7 H 0.5581 0.5404 0.6002 0.022 Uiso 1 1 calc R . .
C8 C 0.71179(19) 0.73651(19) 0.54150(9) 0.0196(2) Uani 1 1 d . . .
H8 H 0.7755 0.6469 0.4974 0.023 Uiso 1 1 calc R . .
C9 C 0.74902(18) 0.93206(19) 0.54482(9) 0.0177(2) Uani 1 1 d . . .
C10 C 0.65223(18) 1.05646(18) 0.61150(9) 0.0183(2) Uani 1 1 d . . .
H10 H 0.6752 1.1908 0.6168 0.022 Uiso 1 1 calc R . .
C11 C 0.52211(18) 0.98285(18) 0.67019(9) 0.0172(2) Uani 1 1 d . . .
H11 H 0.4560 1.0693 0.7148 0.021 Uiso 1 1 calc R . .
C12 C 0.89420(18) 1.0041(2) 0.48070(10) 0.0206(3) Uani 1 1 d . . .
H12A H 0.8713 1.1375 0.4765 0.025 Uiso 1 1 calc R . .
H12B H 0.8757 0.9249 0.4158 0.025 Uiso 1 1 calc R . .
N1 N 0.49498(18) 0.45751(18) 0.82585(9) 0.0260(2) Uani 1 1 d . . .
N2 N -0.04393(19) 0.47876(18) 0.67178(10) 0.0271(3) Uani 1 1 d . . .
N3 N 0.48594(15) 0.79409(15) 0.66641(8) 0.0155(2) Uani 1 1 d . . .
N4 N 0.17197(16) 0.91944(15) 0.82631(8) 0.0167(2) Uani 1 1 d . . .
O1 O 0.41677(17) 0.40646(15) 0.74376(8) 0.0292(2) Uani 1 1 d . . .
O2 O 0.45878(15) 0.62554(15) 0.86401(7) 0.0258(2) Uani 1 1 d . . .
O3 O -0.01846(17) 0.49619(16) 0.75907(8) 0.0317(2) Uani 1 1 d . . .
O4 O 0.08903(15) 0.57185(15) 0.63428(7) 0.0238(2) Uani 1 1 d . . .
Zn1 Zn 0.281239(19) 0.680931(18) 0.747704(9) 0.01454(6) Uani 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 C1 C2 122.67(12) . . ?
N4 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.84(12) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.43(12) . . ?
C2 C3 C6 121.20(13) . . ?
C4 C3 C6 121.37(12) . . ?
C5 C4 C3 119.46(12) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N4 C5 C4 122.95(12) . . ?
N4 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C3 C6 C6 112.57(14) . 2_587 ?
C3 C6 H6A 109.1 . . ?
C6 C6 H6A 109.1 2_587 . ?
C3 C6 H6B 109.1 . . ?
C6 C6 H6B 109.1 2_587 . ?
H6A C6 H6B 107.8 . . ?
N3 C7 C8 122.90(12) . . ?
N3 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 119.48(12) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 117.59(12) . . ?
C10 C9 C12 121.80(12) . . ?
C8 C9 C12 120.57(12) . . ?
C11 C10 C9 119.58(12) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N3 C11 C10 122.61(11) . . ?
N3 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C9 C12 C12 110.63(13) . 2_776 ?
C9 C12 H12A 109.5 . . ?
C12 C12 H12A 109.5 2_776 . ?
C9 C12 H12B 109.5 . . ?
C12 C12 H12B 109.5 2_776 . ?
H12A C12 H12B 108.1 . . ?
O1 N1 O2 112.22(11) . . ?
O3 N2 O4 113.17(12) . . ?
C11 N3 C7 117.83(11) . . ?
C11 N3 Zn1 123.23(8) . . ?
C7 N3 Zn1 118.85(8) . . ?
C1 N4 C5 117.63(11) . . ?
C1 N4 Zn1 121.58(9) . . ?
C5 N4 Zn1 120.77(9) . . ?
N1 O1 Zn1 93.64(8) . . ?
N1 O2 Zn1 96.95(8) . . ?
N2 O3 Zn1 87.94(8) . . ?
N2 O4 Zn1 102.85(9) . . ?
O4 Zn1 N4 108.57(4) . . ?
O4 Zn1 N3 94.55(4) . . ?
N4 Zn1 N3 103.33(4) . . ?
O4 Zn1 O2 147.39(4) . . ?
N4 Zn1 O2 94.48(4) . . ?
N3 Zn1 O2 102.40(4) . . ?
O4 Zn1 O1 93.84(4) . . ?
N4 Zn1 O1 148.94(4) . . ?
N3 Zn1 O1 95.79(4) . . ?
O2 Zn1 O1 57.19(4) . . ?
O4 Zn1 O3 55.88(4) . . ?
N4 Zn1 O3 90.49(4) . . ?
N3 Zn1 O3 150.28(4) . . ?
O2 Zn1 O3 102.59(4) . . ?
O1 Zn1 O3 84.48(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.3426(17) . ?
C1 C2 1.3851(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.3881(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(2) . ?
C3 C6 1.5081(17) . ?
C4 C5 1.3841(18) . ?
C4 H4 0.9500 . ?
C5 N4 1.3437(17) . ?
C5 H5 0.9500 . ?
C6 C6 1.524(3) 2_587 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.3449(16) . ?
C7 C8 1.3833(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.3939(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.3932(18) . ?
C9 C12 1.5035(17) . ?
C10 C11 1.3876(17) . ?
C10 H10 0.9500 . ?
C11 N3 1.3443(16) . ?
C11 H11 0.9500 . ?
C12 C12 1.544(2) 2_776 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N1 O1 1.2519(17) . ?
N1 O2 1.2659(16) . ?
N2 O3 1.2362(18) . ?
N2 O4 1.2809(16) . ?
N3 Zn1 2.0673(11) . ?
N4 Zn1 2.0579(11) . ?
O1 Zn1 2.2214(11) . ?
O2 Zn1 2.1436(11) . ?
O3 Zn1 2.3879(11) . ?
O4 Zn1 2.0515(10) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C1 C2 C3 -0.5(2) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C1 C2 C3 C6 -178.85(13) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C6 C3 C4 C5 179.30(13) . . . . ?
C3 C4 C5 N4 -0.5(2) . . . . ?
C2 C3 C6 C6 -118.72(18) . . . 2_587 ?
C4 C3 C6 C6 61.5(2) . . . 2_587 ?
N3 C7 C8 C9 0.5(2) . . . . ?
C7 C8 C9 C10 0.45(19) . . . . ?
C7 C8 C9 C12 178.33(12) . . . . ?
C8 C9 C10 C11 -1.01(18) . . . . ?
C12 C9 C10 C11 -178.87(11) . . . . ?
C9 C10 C11 N3 0.73(19) . . . . ?
C10 C9 C12 C12 100.03(17) . . . 2_776 ?
C8 C9 C12 C12 -77.76(18) . . . 2_776 ?
C10 C11 N3 C7 0.17(19) . . . . ?
C10 C11 N3 Zn1 -176.41(9) . . . . ?
C8 C7 N3 C11 -0.77(19) . . . . ?
C8 C7 N3 Zn1 175.96(10) . . . . ?
C2 C1 N4 C5 -0.4(2) . . . . ?
C2 C1 N4 Zn1 178.23(11) . . . . ?
C4 C5 N4 C1 0.9(2) . . . . ?
C4 C5 N4 Zn1 -177.76(11) . . . . ?
O2 N1 O1 Zn1 -0.36(12) . . . . ?
O1 N1 O2 Zn1 0.38(12) . . . . ?
O4 N2 O3 Zn1 -3.52(11) . . . . ?
O3 N2 O4 Zn1 4.20(13) . . . . ?
N2 O4 Zn1 N4 -79.90(9) . . . . ?
N2 O4 Zn1 N3 174.40(8) . . . . ?
N2 O4 Zn1 O2 52.80(12) . . . . ?
N2 O4 Zn1 O1 78.27(9) . . . . ?
N2 O4 Zn1 O3 -2.41(8) . . . . ?
C1 N4 Zn1 O4 3.72(11) . . . . ?
C5 N4 Zn1 O4 -177.70(10) . . . . ?
C1 N4 Zn1 N3 103.25(11) . . . . ?
C5 N4 Zn1 N3 -78.17(11) . . . . ?
C1 N4 Zn1 O2 -152.87(11) . . . . ?
C5 N4 Zn1 O2 25.72(11) . . . . ?
C1 N4 Zn1 O1 -130.29(11) . . . . ?
C5 N4 Zn1 O1 48.30(14) . . . . ?
C1 N4 Zn1 O3 -50.20(11) . . . . ?
C5 N4 Zn1 O3 128.38(11) . . . . ?
C11 N3 Zn1 O4 109.42(10) . . . . ?
C7 N3 Zn1 O4 -67.12(10) . . . . ?
C11 N3 Zn1 N4 -0.89(11) . . . . ?
C7 N3 Zn1 N4 -177.43(9) . . . . ?
C11 N3 Zn1 O2 -98.61(10) . . . . ?
C7 N3 Zn1 O2 84.85(10) . . . . ?
C11 N3 Zn1 O1 -156.24(10) . . . . ?
C7 N3 Zn1 O1 27.22(10) . . . . ?
C11 N3 Zn1 O3 114.75(11) . . . . ?
C7 N3 Zn1 O3 -61.79(13) . . . . ?
N1 O2 Zn1 O4 30.47(12) . . . . ?
N1 O2 Zn1 N4 166.13(8) . . . . ?
N1 O2 Zn1 N3 -89.16(8) . . . . ?
N1 O2 Zn1 O1 -0.23(8) . . . . ?
N1 O2 Zn1 O3 74.62(8) . . . . ?
N1 O1 Zn1 O4 -163.76(8) . . . . ?
N1 O1 Zn1 N4 -26.86(13) . . . . ?
N1 O1 Zn1 N3 101.27(8) . . . . ?
N1 O1 Zn1 O2 0.23(8) . . . . ?
N1 O1 Zn1 O3 -108.60(9) . . . . ?
N2 O3 Zn1 O4 2.44(8) . . . . ?
N2 O3 Zn1 N4 114.70(9) . . . . ?
N2 O3 Zn1 N3 -3.98(13) . . . . ?
N2 O3 Zn1 O2 -150.60(8) . . . . ?
N2 O3 Zn1 O1 -96.01(9) . . . . ?
