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#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504535.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_4504535
loop_
_publ_author_name
'Cho, Bo-Yeun'
'Min, Dongwon'
'Lee, Soon W.'
_publ_section_title
;
 A Long 3,3‘-Bipyridine-Type Linking Ligand and Its Coordination
 Polymers:  [ZnL(NO3)2], [CoL1.5(NO3)2], and [CoL2(NO3)2]·X
 (L = py-CHN−(CH3)C6H3−C6H3(CH3)−NCH-py); X =
 Benzene, Toluene)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              342
_journal_paper_doi               10.1021/cg0502845
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C26 H22 N6 O6 Zn'
_chemical_formula_weight         579.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.631(4)
_cell_length_b                   14.195(4)
_cell_length_c                   12.559(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2573.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.008
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          1.418
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+1.7027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                1627
_reflns_number_total             2239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0502845si20050621_104715.cif
_cod_data_source_block           znno3
_cod_database_code               4504535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5000 0.07276(5) 0.2500 0.0645(3) Uani 1 2 d S
N1 N 0.6046(2) -0.0205(2) 0.2427(3) 0.0561(8) Uani 1 1 d .
C1 C 0.6609(3) -0.0126(3) 0.1711(3) 0.0515(9) Uani 1 1 d .
C2 C 0.7280(2) -0.0783(2) 0.1594(3) 0.0455(8) Uani 1 1 d .
C3 C 0.7346(3) -0.1563(3) 0.2246(3) 0.0531(9) Uani 1 1 d .
C4 C 0.6767(3) -0.1649(3) 0.2999(3) 0.0607(11) Uani 1 1 d .
C5 C 0.6144(3) -0.0958(3) 0.3074(3) 0.0604(11) Uani 1 1 d .
C6 C 0.7887(2) -0.0680(3) 0.0781(3) 0.0468(8) Uani 1 1 d .
N2 N 0.7877(2) 0.0032(2) 0.0188(2) 0.0489(7) Uani 1 1 d .
C7 C 0.8477(2) 0.0030(2) -0.0590(3) 0.0434(8) Uani 1 1 d .
C8 C 0.8959(2) 0.0850(2) -0.0743(3) 0.0414(8) Uani 1 1 d .
C9 C 0.9552(2) 0.0840(2) -0.1498(3) 0.0415(8) Uani 1 1 d .
C10 C 0.9678(2) 0.0051(2) -0.2102(3) 0.0405(7) Uani 1 1 d .
C11 C 0.9162(3) -0.0747(3) -0.1951(3) 0.0471(8) Uani 1 1 d .
C12 C 0.8570(3) -0.0755(3) -0.1214(3) 0.0483(8) Uani 1 1 d .
C13 C 0.8873(4) 0.1714(3) -0.0089(5) 0.0595(11) Uani 1 1 d .
O1 O 0.4843(3) 0.1093(3) 0.0829(3) 0.0946(11) Uani 1 1 d .
O2 O 0.4032(3) 0.1854(3) 0.1791(4) 0.1062(13) Uani 1 1 d .
N3 N 0.4239(3) 0.1717(3) 0.0875(5) 0.0859(13) Uani 1 1 d .
O3 O 0.3911(3) 0.2160(3) 0.0102(4) 0.1275(17) Uani 1 1 d .
H1 H 0.651(3) 0.031(3) 0.129(3) 0.065(13) Uiso 1 1 d .
H3 H 0.768(3) -0.196(3) 0.219(3) 0.058(13) Uiso 1 1 d .
H4 H 0.680(2) -0.212(3) 0.341(3) 0.053(10) Uiso 1 1 d .
H5 H 0.578(3) -0.105(3) 0.347(3) 0.051(10) Uiso 1 1 d .
H6 H 0.830(3) -0.119(3) 0.076(3) 0.052(10) Uiso 1 1 d .
H9 H 0.987(3) 0.134(3) -0.159(3) 0.052(10) Uiso 1 1 d .
H11 H 0.921(3) -0.123(3) -0.233(3) 0.053(11) Uiso 1 1 d .
H12 H 0.826(3) -0.125(3) -0.116(3) 0.058(11) Uiso 1 1 d .
H13A H 0.832(4) 0.180(3) -0.009(4) 0.082(17) Uiso 1 1 d .
H13B H 0.889(3) 0.221(3) -0.043(4) 0.065(14) Uiso 1 1 d .
H13C H 0.917(3) 0.169(3) 0.054(4) 0.076(17) Uiso 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
N1 Zn1 N1 98.94(17) 2_655 .
N1 Zn1 O1 94.25(13) 2_655 2_655
N1 Zn1 O1 103.99(14) . 2_655
N1 Zn1 O1 103.99(14) 2_655 .
N1 Zn1 O1 94.25(13) . .
O1 Zn1 O1 151.9(2) 2_655 .
N1 Zn1 O2 152.06(16) 2_655 2_655
N1 Zn1 O2 92.93(15) . 2_655
O1 Zn1 O2 58.21(16) 2_655 2_655
O1 Zn1 O2 100.21(17) . 2_655
N1 Zn1 O2 92.93(15) 2_655 .
N1 Zn1 O2 152.06(16) . .
O1 Zn1 O2 100.21(17) 2_655 .
O1 Zn1 O2 58.21(16) . .
O2 Zn1 O2 88.0(2) 2_655 .
C1 N1 C5 117.7(3) . .
C1 N1 Zn1 122.2(3) . .
C5 N1 Zn1 120.0(2) . .
N1 C1 C2 123.3(3) . .
C3 C2 C1 117.7(3) . .
C3 C2 C6 120.3(3) . .
C1 C2 C6 121.9(3) . .
C2 C3 C4 119.4(4) . .
C5 C4 C3 118.8(4) . .
N1 C5 C4 123.0(3) . .
N2 C6 C2 123.0(3) . .
C6 N2 C7 117.3(3) . .
C12 C7 C8 119.8(3) . .
C12 C7 N2 121.5(3) . .
C8 C7 N2 118.6(3) . .
C9 C8 C7 118.3(3) . .
C9 C8 C13 120.2(3) . .
C7 C8 C13 121.4(3) . .
C10 C9 C8 122.6(3) . .
C9 C10 C11 117.5(3) . .
C9 C10 C10 121.8(2) . 2_754
C11 C10 C10 120.8(2) . 2_754
C12 C11 C10 121.1(3) . .
C11 C12 C7 120.7(3) . .
N3 O1 Zn1 95.1(3) . .
N3 O2 Zn1 91.3(3) . .
O3 N3 O2 122.8(5) . .
O3 N3 O1 121.8(6) . .
O2 N3 O1 115.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.036(3) 2_655
Zn1 N1 2.036(3) .
Zn1 O1 2.137(4) 2_655
Zn1 O1 2.137(4) .
Zn1 O2 2.222(4) 2_655
Zn1 O2 2.222(4) .
N1 C1 1.320(4) .
N1 C5 1.337(5) .
C1 C2 1.380(5) .
C2 C3 1.371(5) .
C2 C6 1.467(4) .
C3 C4 1.375(5) .
C4 C5 1.352(6) .
C6 N2 1.253(4) .
N2 C7 1.417(4) .
C7 C12 1.381(5) .
C7 C8 1.391(5) .
C8 C9 1.387(4) .
C8 C13 1.493(5) .
C9 C10 1.382(5) .
C10 C11 1.391(5) .
C10 C10 1.482(6) 2_754
C11 C12 1.367(5) .
O1 N3 1.259(5) .
O2 N3 1.252(6) .
N3 O3 1.190(6) .
