#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:21:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209229.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_7209229
loop_
_publ_author_name
'Wang, Xiuli'
'Huang, Jingjing'
'Liu, Lianli'
'Liu, Guocheng'
'Lin, Hongyan'
'Zhang, Juwen'
'Chen, Naili'
'Qu, Yun'
_publ_section_title
;
 Assembly of Zn/Cd coordination polymers containing helixes or
 polycatenane structures tuned by the tri-pyridyl--bis-amide ligands with
 different spacer: syntheses, structures, photoluminescent and
 photocatalytic properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1960
_journal_paper_doi               10.1039/c2ce26892b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C25 H19 N5 O7 Zn'
_chemical_formula_weight         566.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                104.7570(10)
_cell_angle_beta                 99.5260(10)
_cell_angle_gamma                90.5160(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8798(6)
_cell_length_b                   9.2592(6)
_cell_length_c                   15.0913(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.688
_cell_measurement_theta_min      0.637
_cell_volume                     1181.63(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_max 0.995
_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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6299
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+0.5170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                3620
_reflns_number_total             4164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26892b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7209229
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 0.49320(3) 0.22647(3) 0.149737(19) 0.03132(12) Uani 1 1 d .
O1W O 1.0370(2) 0.2312(2) 0.31042(14) 0.0486(5) Uani 1 1 d .
H1WA H 1.0335 0.2281 0.2533 0.058 Uiso 1 1 d R
H2WB H 1.0627 0.3206 0.3419 0.058 Uiso 1 1 d R
O1 O 0.3523(2) 0.3265(3) 0.07479(15) 0.0537(6) Uani 1 1 d .
N1 N 0.5743(2) 0.3720(2) 0.27950(15) 0.0314(5) Uani 1 1 d .
C1 C 0.5054(3) 0.4961(3) 0.31711(19) 0.0359(6) Uani 1 1 d .
H1A H 0.4214 0.5251 0.2813 0.043 Uiso 1 1 calc R
N2 N 0.8737(2) 0.3534(2) 0.47156(14) 0.0311(5) Uani 1 1 d .
H2B H 0.9381 0.3079 0.4389 0.037 Uiso 1 1 calc R
C2 C 0.6931(3) 0.3323(3) 0.33364(18) 0.0314(5) Uani 1 1 d .
H2A H 0.7414 0.2463 0.3087 0.038 Uiso 1 1 calc R
O2 O 0.6490(2) 0.1618(2) 0.07199(13) 0.0429(5) Uani 1 1 d .
N3 N 1.0900(2) 0.1781(2) 0.52406(14) 0.0276(4) Uani 1 1 d .
O3 O 0.7727(2) 0.0715(2) 0.18492(13) 0.0452(5) Uani 1 1 d .
C3 C 0.5545(3) 0.5815(3) 0.4066(2) 0.0390(6) Uani 1 1 d .
H3A H 0.5046 0.6671 0.4299 0.047 Uiso 1 1 calc R
N4 N 1.2379(2) 0.0322(2) 0.39055(15) 0.0343(5) Uani 1 1 d .
H4B H 1.1683 0.0953 0.3864 0.041 Uiso 1 1 calc R
C4 C 0.6777(3) 0.5401(3) 0.46150(19) 0.0342(6) Uani 1 1 d .
H4A H 0.7125 0.5971 0.5220 0.041 Uiso 1 1 calc R
O4 O 0.2000(2) 0.3254(2) 0.17631(15) 0.0525(5) Uani 1 1 d .
O5 O 0.8341(2) 0.4392(2) 0.62095(13) 0.0478(5) Uani 1 1 d .
C5 C 0.7483(3) 0.4110(3) 0.42404(17) 0.0287(5) Uani 1 1 d .
N5 N 1.4205(2) 0.0490(2) 0.19431(14) 0.0315(5) Uani 1 1 d .
O6 O 1.3520(2) -0.1078(2) 0.48402(14) 0.0456(5) Uani 1 1 d .
C6 C 0.9024(3) 0.3628(3) 0.56356(17) 0.0321(6) Uani 1 1 d .
C7 C 1.0271(3) 0.2656(3) 0.59162(17) 0.0302(5) Uani 1 1 d .
C8 C 1.0690(3) 0.2679(3) 0.68446(19) 0.0427(7) Uani 1 1 d .
H8A H 1.0243 0.3320 0.7298 0.051 Uiso 1 1 calc R
C9 C 1.1787(3) 0.1730(4) 0.7084(2) 0.0481(7) Uani 1 1 d .
H9A H 1.2088 0.1718 0.7702 0.058 Uiso 1 1 calc R
C10 C 1.2428(3) 0.0802(3) 0.63913(19) 0.0404(6) Uani 1 1 d .
H10A H 1.3157 0.0142 0.6532 0.049 Uiso 1 1 calc R
C11 C 1.1967(3) 0.0873(3) 0.54841(17) 0.0292(5) Uani 1 1 d .
C12 C 1.2698(3) -0.0076(3) 0.47142(18) 0.0311(5) Uani 1 1 d .
C13 C 1.3085(3) -0.0206(3) 0.31233(18) 0.0314(5) Uani 1 1 d .
C14 C 1.3532(3) 0.0840(3) 0.26912(17) 0.0313(5) Uani 1 1 d .
H14A H 1.3352 0.1839 0.2936 0.038 Uiso 1 1 calc R
C15 C 1.3324(3) -0.1697(3) 0.27463(19) 0.0378(6) Uani 1 1 d .
H15A H 1.3022 -0.2436 0.3007 0.045 Uiso 1 1 calc R
C16 C 1.4025(3) -0.2056(3) 0.19705(19) 0.0406(6) Uani 1 1 d .
H16A H 1.4207 -0.3047 0.1707 0.049 Uiso 1 1 calc R
C17 C 1.4453(3) -0.0953(3) 0.15880(18) 0.0357(6) Uani 1 1 d .
H17A H 1.4928 -0.1214 0.1069 0.043 Uiso 1 1 calc R
C18 C 0.2259(3) 0.3557(3) 0.1059(2) 0.0393(6) Uani 1 1 d .
C19 C 0.1102(3) 0.4314(3) 0.05036(18) 0.0351(6) Uani 1 1 d .
C20 C 0.1383(3) 0.4673(3) -0.0292(2) 0.0413(7) Uani 1 1 d .
H20A H 0.2312 0.4459 -0.0491 0.050 Uiso 1 1 calc R
C21 C 0.0280(3) 0.5352(3) -0.07966(19) 0.0402(6) Uani 1 1 d .
H21A H 0.0475 0.5583 -0.1333 0.048 Uiso 1 1 calc R
C22 C 0.7604(3) 0.0953(3) 0.10732(18) 0.0331(6) Uani 1 1 d .
C23 C 0.8833(3) 0.0458(3) 0.05021(17) 0.0289(5) Uani 1 1 d .
C24 C 0.9877(3) -0.0541(3) 0.07604(17) 0.0330(6) Uani 1 1 d .
H24A H 0.9793 -0.0903 0.1272 0.040 Uiso 1 1 calc R
C25 C 1.1029(3) -0.0993(3) 0.02614(17) 0.0319(6) Uani 1 1 d .
H25A H 1.1720 -0.1660 0.0437 0.038 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'
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
O1 Zn1 O2 102.97(8) . .
O1 Zn1 N5 121.56(9) . 1_455
O2 Zn1 N5 109.48(8) . 1_455
O1 Zn1 N1 110.07(9) . .
O2 Zn1 N1 115.04(8) . .
N5 Zn1 N1 98.37(8) 1_455 .
C18 O1 Zn1 113.19(18) . .
C2 N1 C1 117.1(2) . .
C2 N1 Zn1 118.17(16) . .
C1 N1 Zn1 124.36(17) . .
N1 C1 C3 122.5(2) . .
C6 N2 C5 126.1(2) . .
N1 C2 C5 123.9(2) . .
C22 O2 Zn1 115.75(16) . .
C7 N3 C11 117.6(2) . .
C1 C3 C4 120.0(2) . .
C12 N4 C13 125.7(2) . .
C3 C4 C5 118.1(2) . .
C2 C5 C4 118.4(2) . .
C2 C5 N2 116.7(2) . .
C4 C5 N2 124.9(2) . .
C14 N5 C17 118.1(2) . .
C14 N5 Zn1 116.08(17) . 1_655
C17 N5 Zn1 125.60(18) . 1_655
O5 C6 N2 124.9(2) . .
O5 C6 C7 121.0(2) . .
N2 C6 C7 114.1(2) . .
N3 C7 C8 123.1(2) . .
N3 C7 C6 117.5(2) . .
C8 C7 C6 119.4(2) . .
C7 C8 C9 118.6(3) . .
C10 C9 C8 119.0(3) . .
C9 C10 C11 118.7(3) . .
N3 C11 C10 123.1(2) . .
N3 C11 C12 116.9(2) . .
C10 C11 C12 120.1(2) . .
O6 C12 N4 124.6(2) . .
O6 C12 C11 121.7(2) . .
N4 C12 C11 113.7(2) . .
C14 C13 C15 118.2(2) . .
C14 C13 N4 117.3(2) . .
C15 C13 N4 124.4(2) . .
N5 C14 C13 123.4(2) . .
C16 C15 C13 118.2(2) . .
C17 C16 C15 120.3(2) . .
N5 C17 C16 121.8(2) . .
O4 C18 O1 122.8(2) . .
O4 C18 C19 121.2(3) . .
O1 C18 C19 116.0(3) . .
C20 C19 C21 119.3(2) . 2_565
C20 C19 C18 121.8(2) . .
C21 C19 C18 118.9(3) 2_565 .
C19 C20 C21 120.3(3) . .
C19 C21 C20 120.4(3) 2_565 .
O3 C22 O2 123.9(2) . .
O3 C22 C23 118.8(2) . .
O2 C22 C23 117.3(2) . .
C25 C23 C24 119.4(2) 2_755 .
C25 C23 C22 121.6(2) 2_755 .
C24 C23 C22 119.0(2) . .
C25 C24 C23 120.3(2) . .
C24 C25 C23 120.4(2) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9462(18) .
Zn1 O2 1.9606(17) .
Zn1 N5 2.063(2) 1_455
Zn1 N1 2.084(2) .
O1 C18 1.292(3) .
N1 C2 1.339(3) .
N1 C1 1.345(3) .
C1 C3 1.376(4) .
N2 C6 1.349(3) .
N2 C5 1.408(3) .
C2 C5 1.378(4) .
O2 C22 1.283(3) .
N3 C7 1.335(3) .
N3 C11 1.341(3) .
O3 C22 1.234(3) .
C3 C4 1.378(4) .
N4 C12 1.350(3) .
N4 C13 1.408(3) .
C4 C5 1.389(3) .
O4 C18 1.221(3) .
O5 C6 1.220(3) .
N5 C14 1.333(3) .
N5 C17 1.342(3) .
N5 Zn1 2.063(2) 1_655
O6 C12 1.219(3) .
C6 C7 1.508(3) .
C7 C8 1.383(4) .
C8 C9 1.384(4) .
C9 C10 1.380(4) .
C10 C11 1.381(4) .
C11 C12 1.511(4) .
C13 C14 1.386(4) .
C13 C15 1.385(4) .
C15 C16 1.384(4) .
C16 C17 1.373(4) .
C18 C19 1.509(3) .
C19 C20 1.383(4) .
C19 C21 1.384(4) 2_565
C20 C21 1.394(4) .
C21 C19 1.384(4) 2_565
C22 C23 1.504(3) .
C23 C25 1.387(4) 2_755
C23 C24 1.395(3) .
C24 C25 1.376(3) .
C25 C23 1.387(4) 2_755
