#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:11:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208467.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_7208467
loop_
_publ_author_name
'Kan, Wei-Qiu'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of coordination polymers based on a multidentate N-donor ligand
 and different polycarboxylate anions: syntheses, structures and
 photoluminescent properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6271
_journal_paper_doi               10.1039/c2ce25388g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C23 H16 N8 O4 Zn'
_chemical_formula_sum            'C23 H16 N8 O4 Zn'
_chemical_formula_weight         533.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.846(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1516(4)
_cell_length_b                   16.5563(7)
_cell_length_c                   13.2469(5)
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2255
_cell_measurement_theta_min      3.1063
_cell_volume                     2199.96(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0391
_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)+(0.0407P)²+0.4442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                3120
_reflns_number_total             4006
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce25388g.txt
_cod_data_source_block           compound-6
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7208467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.42756(3) 0.11247(2) 0.51135(2) 0.02706(13) Uani 1 1 d .
C1 C 0.0490(3) -0.20951(19) 0.0329(2) 0.0334(7) Uani 1 1 d .
H1 H -0.0124 -0.2278 0.0730 0.040 Uiso 1 1 calc R
C2 C 0.0856(3) -0.12925(18) 0.0397(2) 0.0328(7) Uani 1 1 d .
H2 H 0.0500 -0.0947 0.0838 0.039 Uiso 1 1 calc R
C3 C 0.1762(3) -0.10099(17) -0.0201(2) 0.0278(7) Uani 1 1 d .
C4 C 0.2250(3) -0.15489(19) -0.0851(2) 0.0358(7) Uani 1 1 d .
H4 H 0.2852 -0.1379 -0.1270 0.043 Uiso 1 1 calc R
C5 C 0.1832(3) -0.23394(19) -0.0869(2) 0.0358(7) Uani 1 1 d .
H5 H 0.2165 -0.2695 -0.1311 0.043 Uiso 1 1 calc R
C6 C 0.2238(3) -0.01698(18) -0.0151(2) 0.0295(7) Uani 1 1 d .
C7 C 0.3241(3) 0.08719(18) -0.0533(2) 0.0280(7) Uani 1 1 d .
C8 C 0.4038(3) 0.14352(18) -0.1057(2) 0.0283(7) Uani 1 1 d .
C9 C 0.3774(3) 0.22516(18) -0.1167(2) 0.0336(7) Uani 1 1 d .
H9 H 0.3072 0.2485 -0.0896 0.040 Uiso 1 1 calc R
C10 C 0.4585(3) 0.2715(2) -0.1695(2) 0.0415(8) Uani 1 1 d .
H10 H 0.4408 0.3265 -0.1760 0.050 Uiso 1 1 calc R
C11 C 0.5817(3) 0.1635(2) -0.2004(3) 0.0468(9) Uani 1 1 d .
H11 H 0.6518 0.1415 -0.2289 0.056 Uiso 1 1 calc R
C12 C 0.5071(3) 0.1121(2) -0.1497(2) 0.0383(8) Uani 1 1 d .
H12 H 0.5263 0.0571 -0.1453 0.046 Uiso 1 1 calc R
C13 C 0.2828(3) 0.16921(18) 0.1024(2) 0.0336(7) Uani 1 1 d .
H13A H 0.3303 0.2128 0.0748 0.040 Uiso 1 1 calc R
H13B H 0.1964 0.1895 0.1132 0.040 Uiso 1 1 calc R
C14 C 0.3229(3) 0.14451(17) 0.2906(2) 0.0272(6) Uani 1 1 d .
H14 H 0.2430 0.1649 0.3059 0.033 Uiso 1 1 calc R
C15 C 0.5122(3) 0.0913(2) 0.2993(2) 0.0378(8) Uani 1 1 d .
H15 H 0.5921 0.0665 0.3262 0.045 Uiso 1 1 calc R
C16 C 0.6973(3) 0.10536(17) 0.5569(2) 0.0256(6) Uani 1 1 d .
C17 C 1.1842(3) 0.08674(18) 0.5485(2) 0.0289(7) Uani 1 1 d .
C18 C 0.8322(3) 0.07563(17) 0.6067(2) 0.0245(6) Uani 1 1 d .
C19 C 0.8485(3) 0.02892(18) 0.6946(2) 0.0281(6) Uani 1 1 d .
H19 H 0.7747 0.0153 0.7249 0.034 Uiso 1 1 calc R
C20 C 0.9734(3) 0.00268(19) 0.7371(2) 0.0324(7) Uani 1 1 d .
H20 H 0.9839 -0.0274 0.7971 0.039 Uiso 1 1 calc R
C21 C 1.0838(3) 0.02074(19) 0.6911(2) 0.0308(7) Uani 1 1 d .
H21 H 1.1677 0.0020 0.7196 0.037 Uiso 1 1 calc R
C22 C 1.0687(3) 0.06681(17) 0.6026(2) 0.0246(6) Uani 1 1 d .
C23 C 0.9434(3) 0.09404(17) 0.5618(2) 0.0265(6) Uani 1 1 d .
H23 H 0.9331 0.1254 0.5029 0.032 Uiso 1 1 calc R
N1 N 0.0974(2) -0.26252(15) -0.02866(17) 0.0297(6) Uani 1 1 d .
N2 N 0.2985(2) 0.01244(15) -0.08379(17) 0.0312(6) Uani 1 1 d .
N3 N 0.2006(2) 0.03483(15) 0.05591(18) 0.0323(6) Uani 1 1 d .
N4 N 0.2651(2) 0.10246(14) 0.03040(17) 0.0295(6) Uani 1 1 d .
N5 N 0.5599(3) 0.24244(19) -0.2111(2) 0.0451(7) Uani 1 1 d .
N6 N 0.3572(2) 0.14251(15) 0.19864(17) 0.0290(6) Uani 1 1 d .
N7 N 0.4801(3) 0.10830(18) 0.20196(19) 0.0435(7) Uani 1 1 d .
N8 N 0.4190(2) 0.11317(14) 0.35748(17) 0.0252(5) Uani 1 1 d .
O1 O 0.59621(17) 0.06681(13) 0.57947(14) 0.0321(5) Uani 1 1 d .
O2 O 0.68892(19) 0.16285(13) 0.49762(17) 0.0389(5) Uani 1 1 d .
O3 O 1.1654(2) 0.12477(14) 0.46821(16) 0.0400(6) Uani 1 1 d .
O4 O 1.30075(17) 0.06429(13) 0.59195(15) 0.0345(5) 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
O1 Zn1 O4 101.09(8) . 1_455
O1 Zn1 N8 111.38(9) . .
O4 Zn1 N8 128.23(9) 1_455 .
O1 Zn1 N1 116.15(9) . 2
O4 Zn1 N1 103.93(9) 1_455 2
N8 Zn1 N1 96.71(9) . 2
N1 C1 C2 123.4(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 119.0(3) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C4 118.1(3) . .
C2 C3 C6 122.5(3) . .
C4 C3 C6 119.4(3) . .
C5 C4 C3 119.1(3) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 123.6(3) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N3 C6 N2 115.0(3) . .
N3 C6 C3 123.5(3) . .
N2 C6 C3 121.5(3) . .
N2 C7 N4 109.5(3) . .
N2 C7 C8 123.2(3) . .
N4 C7 C8 127.4(3) . .
C12 C8 C9 118.3(3) . .
C12 C8 C7 117.9(3) . .
C9 C8 C7 123.8(3) . .
C8 C9 C10 118.2(3) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
N5 C10 C9 124.4(3) . .
N5 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
N5 C11 C12 124.3(3) . .
N5 C11 H11 117.8 . .
C12 C11 H11 117.8 . .
C8 C12 C11 118.8(3) . .
C8 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
N6 C13 N4 109.9(2) . .
N6 C13 H13A 109.7 . .
N4 C13 H13A 109.7 . .
N6 C13 H13B 109.7 . .
N4 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
N6 C14 N8 109.8(3) . .
N6 C14 H14 125.1 . .
N8 C14 H14 125.1 . .
N7 C15 N8 114.3(3) . .
N7 C15 H15 122.8 . .
N8 C15 H15 122.8 . .
O2 C16 O1 123.8(2) . .
O2 C16 C18 120.1(2) . .
O1 C16 C18 116.1(2) . .
O3 C17 O4 123.1(3) . .
O3 C17 C22 119.9(2) . .
O4 C17 C22 117.0(2) . .
C19 C18 C23 118.9(2) . .
C19 C18 C16 122.2(2) . .
C23 C18 C16 118.9(2) . .
C20 C19 C18 120.2(3) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C21 120.5(3) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C20 C21 C22 119.8(2) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 119.1(2) . .
C23 C22 C17 118.8(2) . .
C21 C22 C17 122.1(2) . .
C22 C23 C18 121.5(3) . .
C22 C23 H23 119.3 . .
C18 C23 H23 119.3 . .
C5 N1 C1 116.8(3) . .
C5 N1 Zn1 120.8(2) . 2_545
C1 N1 Zn1 121.1(2) . 2_545
C7 N2 C6 103.6(2) . .
C6 N3 N4 102.2(2) . .
C7 N4 N3 109.7(2) . .
C7 N4 C13 130.5(3) . .
N3 N4 C13 118.5(2) . .
C11 N5 C10 116.0(3) . .
C14 N6 N7 110.5(2) . .
C14 N6 C13 129.1(3) . .
N7 N6 C13 120.4(2) . .
C15 N7 N6 102.0(2) . .
C14 N8 C15 103.3(2) . .
C14 N8 Zn1 126.23(19) . .
C15 N8 Zn1 130.05(19) . .
C16 O1 Zn1 111.97(17) . .
C17 O4 Zn1 105.89(18) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9601(18) .
Zn1 O4 1.9637(19) 1_455
Zn1 N8 2.027(2) .
Zn1 N1 2.102(2) 2
C1 N1 1.341(4) .
C1 C2 1.379(4) .
C1 H1 0.9300 .
C2 C3 1.383(4) .
C2 H2 0.9300 .
C3 C4 1.384(4) .
C3 C6 1.471(4) .
C4 C5 1.375(4) .
C4 H4 0.9300 .
C5 N1 1.336(4) .
C5 H5 0.9300 .
C6 N3 1.321(4) .
C6 N2 1.361(4) .
C7 N2 1.315(4) .
C7 N4 1.363(4) .
C7 C8 1.476(4) .
C8 C12 1.377(4) .
C8 C9 1.381(4) .
C9 C10 1.390(4) .
C9 H9 0.9300 .
C10 N5 1.330(4) .
C10 H10 0.9300 .
C11 N5 1.329(5) .
C11 C12 1.381(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 N6 1.448(3) .
C13 N4 1.453(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N6 1.317(3) .
C14 N8 1.319(3) .
C14 H14 0.9300 .
C15 N7 1.311(4) .
C15 N8 1.358(4) .
C15 H15 0.9300 .
C16 O2 1.228(3) .
C16 O1 1.282(3) .
C16 C18 1.509(4) .
C17 O3 1.226(3) .
C17 O4 1.288(3) .
C17 C22 1.502(4) .
C18 C19 1.386(4) .
C18 C23 1.389(4) .
C19 C20 1.376(4) .
C19 H19 0.9300 .
C20 C21 1.388(4) .
C20 H20 0.9300 .
C21 C22 1.388(4) .
C21 H21 0.9300 .
C22 C23 1.379(4) .
C23 H23 0.9300 .
N1 Zn1 2.102(2) 2_545
N3 N4 1.365(3) .
N6 N7 1.365(3) .
O4 Zn1 1.9637(19) 1_655
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
N1 C1 C2 C3 0.4(4) . .
C1 C2 C3 C4 0.6(4) . .
C1 C2 C3 C6 -178.0(3) . .
C2 C3 C4 C5 -0.7(4) . .
C6 C3 C4 C5 177.9(3) . .
C3 C4 C5 N1 -0.2(5) . .
C2 C3 C6 N3 10.3(4) . .
C4 C3 C6 N3 -168.3(3) . .
C2 C3 C6 N2 -171.0(3) . .
C4 C3 C6 N2 10.4(4) . .
N2 C7 C8 C12 -33.9(4) . .
N4 C7 C8 C12 146.9(3) . .
N2 C7 C8 C9 143.4(3) . .
N4 C7 C8 C9 -35.8(4) . .
C12 C8 C9 C10 -1.5(4) . .
C7 C8 C9 C10 -178.8(3) . .
C8 C9 C10 N5 0.6(5) . .
C9 C8 C12 C11 1.6(4) . .
C7 C8 C12 C11 179.0(3) . .
N5 C11 C12 C8 -0.8(5) . .
O2 C16 C18 C19 160.3(3) . .
O1 C16 C18 C19 -20.4(4) . .
O2 C16 C18 C23 -21.2(4) . .
O1 C16 C18 C23 158.0(3) . .
C23 C18 C19 C20 1.1(4) . .
C16 C18 C19 C20 179.6(3) . .
C18 C19 C20 C21 -1.7(5) . .
C19 C20 C21 C22 1.1(5) . .
C20 C21 C22 C23 0.1(4) . .
C20 C21 C22 C17 -178.7(3) . .
O3 C17 C22 C23 -1.9(4) . .
O4 C17 C22 C23 176.1(3) . .
O3 C17 C22 C21 177.0(3) . .
O4 C17 C22 C21 -5.0(4) . .
C21 C22 C23 C18 -0.7(4) . .
C17 C22 C23 C18 178.2(3) . .
C19 C18 C23 C22 0.1(4) . .
C16 C18 C23 C22 -178.4(3) . .
C4 C5 N1 C1 1.2(4) . .
C4 C5 N1 Zn1 -166.0(2) . 2_545
C2 C1 N1 C5 -1.4(4) . .
C2 C1 N1 Zn1 165.8(2) . 2_545
N4 C7 N2 C6 -0.7(3) . .
C8 C7 N2 C6 180.0(3) . .
N3 C6 N2 C7 0.3(3) . .
C3 C6 N2 C7 -178.4(2) . .
N2 C6 N3 N4 0.2(3) . .
C3 C6 N3 N4 178.9(2) . .
N2 C7 N4 N3 0.9(3) . .
C8 C7 N4 N3 -179.8(3) . .
N2 C7 N4 C13 167.4(3) . .
C8 C7 N4 C13 -13.4(5) . .
C6 N3 N4 C7 -0.7(3) . .
C6 N3 N4 C13 -169.0(2) . .
N6 C13 N4 C7 -106.5(3) . .
N6 C13 N4 N3 58.9(3) . .
C12 C11 N5 C10 -0.1(5) . .
C9 C10 N5 C11 0.2(5) . .
N8 C14 N6 N7 0.4(4) . .
N8 C14 N6 C13 179.2(3) . .
N4 C13 N6 C14 -122.0(3) . .
N4 C13 N6 N7 56.6(4) . .
N8 C15 N7 N6 -0.6(4) . .
C14 N6 N7 C15 0.1(4) . .
C13 N6 N7 C15 -178.7(3) . .
N6 C14 N8 C15 -0.8(3) . .
N6 C14 N8 Zn1 172.73(18) . .
N7 C15 N8 C14 0.9(4) . .
N7 C15 N8 Zn1 -172.3(2) . .
O1 Zn1 N8 C14 -175.4(2) . .
O4 Zn1 N8 C14 59.7(3) 1_455 .
N1 Zn1 N8 C14 -53.9(2) 2 .
O1 Zn1 N8 C15 -3.7(3) . .
O4 Zn1 N8 C15 -128.5(3) 1_455 .
N1 Zn1 N8 C15 117.8(3) 2 .
O2 C16 O1 Zn1 -1.6(4) . .
C18 C16 O1 Zn1 179.16(18) . .
O4 Zn1 O1 C16 -163.42(18) 1_455 .
N8 Zn1 O1 C16 57.7(2) . .
N1 Zn1 O1 C16 -51.7(2) 2 .
O3 C17 O4 Zn1 5.4(4) . 1_655
C22 C17 O4 Zn1 -172.5(2) . 1_655
