#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/68/1516856.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_1516856
loop_
_publ_author_name
'Feng Guo'
_publ_section_title
;
 Hydrothermal syntheses, crystal structure and luminescent properties of
 four zinc(II) coordination polymers based on tipodal imidazole
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              79
_journal_page_last               84
_journal_volume                  399
_journal_year                    2013
_chemical_formula_moiety         '0.5(C60 H56 N24 O4 Zn2), 2(N O3)'
_chemical_formula_sum            'C30 H28 N14 O8 Zn'
_chemical_formula_weight         778.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 109.744(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   10.628(7)
_cell_length_b                   11.513(7)
_cell_length_c                   13.554(9)
_cell_measurement_reflns_used    4281
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.515
_cell_measurement_theta_min      2.383
_cell_volume                     1561.0(17)
_computing_data_collection       multi-scan
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9443
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.8127
_exptl_absorpt_correction_T_min  0.7632
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.9179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                3039
_reflns_number_total             3566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-79-84-1.cif
_cod_data_source_block           guo353_0m
_cod_original_cell_volume        1561.0(12)
_cod_database_code               1516856
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
C1 C 0.4654(2) 0.80201(19) -0.17650(17) 0.0379(5) Uani 1 1 d .
H1 H 0.4439 0.8430 -0.2392 0.045 Uiso 1 1 calc R
C7 C 0.71361(19) 0.51861(15) -0.02589(14) 0.0250(4) Uani 1 1 d .
H7 H 0.7122 0.5265 -0.0945 0.030 Uiso 1 1 calc R
C9 C 0.60777(19) 0.50229(15) 0.31374(14) 0.0243(4) Uani 1 1 d .
H9 H 0.5283 0.5359 0.2714 0.029 Uiso 1 1 calc R
C10 C 0.71528(18) 0.49234(14) 0.17827(13) 0.0219(3) Uani 1 1 d .
C11 C 0.78673(18) 0.43079(15) 0.03801(14) 0.0233(4) Uani 1 1 d .
C12 C 0.78970(18) 0.41651(15) 0.14037(14) 0.0238(4) Uani 1 1 d .
H12 H 0.8402 0.3577 0.1825 0.029 Uiso 1 1 calc R
C13 C 0.4268(2) 0.13363(17) 0.42998(15) 0.0315(4) Uani 1 1 d .
H13 H 0.4367 0.0639 0.3988 0.038 Uiso 1 1 calc R
C14 C 0.64216(18) 0.59486(15) 0.01519(14) 0.0229(4) Uani 1 1 d .
C16 C 0.4627(2) 0.74410(17) -0.02872(16) 0.0296(4) Uani 1 1 d .
H16 H 0.4412 0.7353 0.0319 0.036 Uiso 1 1 calc R
C17 C 0.4787(2) 0.23802(17) 0.41895(16) 0.0337(5) Uani 1 1 d .
H17 H 0.5328 0.2515 0.3787 0.040 Uiso 1 1 calc R
C18 C 0.36652(19) 0.26655(15) 0.52147(15) 0.0266(4) Uani 1 1 d .
H18 H 0.3265 0.3017 0.5651 0.032 Uiso 1 1 calc R
C19 C 0.64459(18) 0.58348(15) 0.11806(14) 0.0239(4) Uani 1 1 d .
H19 H 0.5994 0.6363 0.1459 0.029 Uiso 1 1 calc R
C20 C 0.8098(2) 0.42729(17) 0.36577(15) 0.0303(4) Uani 1 1 d .
H20 H 0.8928 0.3999 0.3674 0.036 Uiso 1 1 calc R
C22 C 0.5633(2) 0.72161(18) -0.14462(15) 0.0332(4) Uani 1 1 d .
H22 H 0.6197 0.6972 -0.1802 0.040 Uiso 1 1 calc R
C25 C 0.7607(2) 0.42794(17) 0.44564(16) 0.0318(4) Uani 1 1 d .
H25 H 0.8060 0.4009 0.5130 0.038 Uiso 1 1 calc R
N1 N 0.63381(16) 0.47453(13) 0.41291(12) 0.0252(3) Uani 1 1 d .
N2 N 0.71176(15) 0.47550(13) 0.28144(11) 0.0226(3) Uani 1 1 d .
N3 N 0.38450(17) 0.82177(16) 0.23635(14) 0.0361(4) Uani 1 1 d .
N4 N 0.44021(16) 0.32180(13) 0.47587(12) 0.0261(3) Uani 1 1 d .
N5 N 0.35594(15) 0.15216(13) 0.49710(12) 0.0242(3) Uani 1 1 d .
N6 N 0.56253(15) 0.68329(13) -0.04857(12) 0.0245(3) Uani 1 1 d .
N7 N 0.40124(18) 0.81561(16) -0.10418(14) 0.0376(4) Uani 1 1 d .
O1 O 0.3268(2) 0.8077(2) 0.29913(19) 0.0886(8) Uani 1 1 d .
O1W O 0.65497(15) 0.44920(14) 0.64747(11) 0.0376(3) Uani 1 1 d .
H1WA H 0.6661 0.3743 0.6500 0.056 Uiso 1 1 d R
H1WB H 0.7306 0.4819 0.6526 0.056 Uiso 1 1 d R
O2 O 0.4423(2) 0.73877(18) 0.21373(17) 0.0715(6) Uani 1 1 d .
O3 O 0.3905(2) 0.91718(18) 0.1984(2) 0.0838(8) Uani 1 1 d .
Zn1 Zn 0.5000 0.5000 0.5000 0.02353(10) Uani 1 2 d S
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'
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'
N N 0.0061 0.0033 '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
C22 C1 H1 124.4 . .
C22 C1 N7 111.29(18) . .
N7 C1 H1 124.4 . .
C11 C7 H7 120.8 . .
C11 C7 C14 118.42(17) . .
C14 C7 H7 120.8 . .
N1 C9 H9 124.4 . .
N1 C9 N2 111.19(16) . .
N2 C9 H9 124.4 . .
C12 C10 N2 119.01(16) . .
C19 C10 C12 121.48(16) . .
C19 C10 N2 119.52(15) . .
C7 C11 C12 122.00(16) . .
C7 C11 N5 119.95(16) . 4_665
C12 C11 N5 117.96(16) . 4_665
C10 C12 H12 120.9 . .
C11 C12 C10 118.20(16) . .
C11 C12 H12 120.9 . .
C17 C13 H13 127.2 . .
C17 C13 N5 105.65(16) . .
N5 C13 H13 127.2 . .
C7 C14 N6 120.19(16) . .
C19 C14 C7 120.83(16) . .
C19 C14 N6 118.95(15) . .
N6 C16 H16 123.7 . .
N7 C16 H16 123.7 . .
N7 C16 N6 112.59(17) . .
C13 C17 H17 124.8 . .
C13 C17 N4 110.50(16) . .
N4 C17 H17 124.8 . .
N4 C18 H18 124.1 . .
N4 C18 N5 111.71(16) . .
N5 C18 H18 124.1 . .
C10 C19 C14 118.98(16) . .
C10 C19 H19 120.5 . .
C14 C19 H19 120.5 . .
C25 C20 H20 127.0 . .
C25 C20 N2 105.92(17) . .
N2 C20 H20 127.0 . .
C1 C22 H22 127.1 . .
C1 C22 N6 105.78(18) . .
N6 C22 H22 127.1 . .
C20 C25 H25 124.9 . .
C20 C25 N1 110.18(17) . .
N1 C25 H25 124.9 . .
C9 N1 C25 105.56(15) . .
C9 N1 Zn1 125.21(13) . .
C25 N1 Zn1 129.23(13) . .
C9 N2 C10 125.52(16) . .
C9 N2 C20 107.14(15) . .
C20 N2 C10 127.32(15) . .
O1 N3 O2 118.9(2) . .
O1 N3 O3 121.6(2) . .
O3 N3 O2 119.5(2) . .
C17 N4 Zn1 128.79(12) . .
C18 N4 C17 105.12(15) . .
C18 N4 Zn1 125.84(12) . .
C13 N5 C11 128.36(15) . 4_566
C18 N5 C11 124.59(15) . 4_566
C18 N5 C13 107.02(15) . .
C16 N6 C14 126.13(16) . .
C16 N6 C22 105.91(16) . .
C22 N6 C14 127.87(16) . .
C16 N7 C1 104.43(17) . .
H1WA O1W H1WB 108.4 . .
Zn1 O1W H1WA 110.5 . .
Zn1 O1W H1WB 110.3 . .
N1 Zn1 N1 180.0 3_666 .
N1 Zn1 O1W 88.19(7) 3_666 .
N1 Zn1 O1W 91.81(7) . .
N1 Zn1 O1W 91.81(7) 3_666 3_666
N1 Zn1 O1W 88.19(7) . 3_666
N4 Zn1 N1 89.85(6) 3_666 .
N4 Zn1 N1 89.85(6) . 3_666
N4 Zn1 N1 90.15(6) 3_666 3_666
N4 Zn1 N1 90.15(6) . .
N4 Zn1 N4 180.0 3_666 .
N4 Zn1 O1W 91.35(6) . 3_666
N4 Zn1 O1W 88.65(6) . .
N4 Zn1 O1W 91.35(6) 3_666 .
N4 Zn1 O1W 88.65(6) 3_666 3_666
O1W Zn1 O1W 180.0 . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 C22 1.350(3) .
C1 N7 1.379(3) .
C7 H7 0.9300 .
C7 C11 1.386(3) .
C7 C14 1.394(2) .
C9 H9 0.9300 .
C9 N1 1.317(2) .
C9 N2 1.355(2) .
C10 C12 1.388(2) .
C10 C19 1.385(2) .
C10 N2 1.425(2) .
C11 C12 1.387(3) .
C11 N5 1.427(2) 4_665
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C17 1.352(3) .
C13 N5 1.379(2) .
C14 C19 1.392(3) .
C14 N6 1.416(2) .
C16 H16 0.9300 .
C16 N6 1.372(2) .
C16 N7 1.303(3) .
C17 H17 0.9300 .
C17 N4 1.381(2) .
C18 H18 0.9300 .
C18 N4 1.314(2) .
C18 N5 1.353(2) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C20 C25 1.351(3) .
C20 N2 1.377(2) .
C22 H22 0.9300 .
C22 N6 1.377(2) .
C25 H25 0.9300 .
C25 N1 1.378(3) .
N1 Zn1 2.1531(17) .
N3 O1 1.216(3) .
N3 O2 1.229(2) .
N3 O3 1.223(3) .
N4 Zn1 2.1400(17) .
N5 C11 1.427(2) 4_566
O1W H1WA 0.8689 .
O1W H1WB 0.8687 .
O1W Zn1 2.1967(16) .
Zn1 N1 2.1531(17) 3_666
Zn1 N4 2.1400(17) 3_666
Zn1 O1W 2.1967(16) 3_666
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_4
C1 C22 N6 C14 176.73(18) . .
C1 C22 N6 C16 0.0(2) . .
C7 C11 C12 C10 0.8(3) . .
C7 C14 C19 C10 -2.4(3) . .
C7 C14 N6 C16 162.34(18) . .
C7 C14 N6 C22 -13.8(3) . .
C9 N1 Zn1 N1 56(100) . 3_666
C9 N1 Zn1 N4 98.87(15) . .
C9 N1 Zn1 N4 -81.13(15) . 3_666
C9 N1 Zn1 O1W -172.48(15) . .
C9 N1 Zn1 O1W 7.52(15) . 3_666
C11 C7 C14 C19 0.3(3) . .
C11 C7 C14 N6 -177.83(16) . .
C12 C10 C19 C14 3.8(3) . .
C12 C10 N2 C9 -149.03(17) . .
C12 C10 N2 C20 29.3(3) . .
C13 C17 N4 C18 0.6(2) . .
C13 C17 N4 Zn1 175.04(14) . .
C14 C7 C11 C12 0.5(3) . .
C14 C7 C11 N5 177.04(16) . 4_665
C17 C13 N5 C11 -177.02(18) . 4_566
C17 C13 N5 C18 1.1(2) . .
C17 N4 Zn1 N1 -2.95(18) . .
C17 N4 Zn1 N1 177.05(18) . 3_666
C17 N4 Zn1 N4 87(100) . 3_666
C17 N4 Zn1 O1W 85.25(18) . 3_666
C17 N4 Zn1 O1W -94.75(18) . .
C18 N4 Zn1 N1 -9.61(17) . 3_666
C18 N4 Zn1 N1 170.39(17) . .
C18 N4 Zn1 N4 -100(100) . 3_666
C18 N4 Zn1 O1W -101.41(17) . 3_666
C18 N4 Zn1 O1W 78.59(17) . .
C19 C10 C12 C11 -3.0(3) . .
C19 C10 N2 C9 30.9(3) . .
C19 C10 N2 C20 -150.76(19) . .
C19 C14 N6 C16 -15.8(3) . .
C19 C14 N6 C22 168.08(19) . .
C20 C25 N1 C9 -0.4(2) . .
C20 C25 N1 Zn1 179.70(13) . .
C22 C1 N7 C16 0.8(3) . .
C25 C20 N2 C9 -0.4(2) . .
C25 C20 N2 C10 -179.02(17) . .
C25 N1 Zn1 N1 -124(100) . 3_666
C25 N1 Zn1 N4 -81.26(17) . .
C25 N1 Zn1 N4 98.74(17) . 3_666
C25 N1 Zn1 O1W -172.60(17) . 3_666
C25 N1 Zn1 O1W 7.40(17) . .
N1 C9 N2 C10 178.82(16) . .
N1 C9 N2 C20 0.2(2) . .
N2 C9 N1 C25 0.1(2) . .
N2 C9 N1 Zn1 -179.98(11) . .
N2 C10 C12 C11 176.91(16) . .
N2 C10 C19 C14 -176.13(16) . .
N2 C20 C25 N1 0.5(2) . .
N4 C18 N5 C11 177.44(17) . 4_566
N4 C18 N5 C13 -0.8(2) . .
N5 C11 C12 C10 -175.78(16) 4_665 .
N5 C13 C17 N4 -1.1(2) . .
N5 C18 N4 C17 0.1(2) . .
N5 C18 N4 Zn1 -174.50(13) . .
N6 C14 C19 C10 175.75(16) . .
N6 C16 N7 C1 -0.8(2) . .
N7 C1 C22 N6 -0.5(3) . .
N7 C16 N6 C14 -176.28(18) . .
N7 C16 N6 C22 0.5(2) . .
