#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509443.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509443
loop_
_publ_author_name
'Su, Zhi'
'Xu, Jing'
'Fan, Jian'
'Liu, De-Jun'
'Chu, Qian'
'Chen, Man-Sheng'
'Chen, Shui-Sheng'
'Liu, Guang-Xiang'
'Wang, Xiao-Feng'
'Sun, Wei-Yin'
_publ_section_title
;
 Synthesis, Crystal Structure, and Photoluminescence of Coordination
 Polymers with Mixed Ligands and Diverse Topologies
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2801
_journal_paper_doi               10.1021/cg900059m
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C19 H14 N6 O2 Zn, N O3'
_chemical_formula_sum            'C19 H14 N7 O5 Zn'
_chemical_formula_weight         485.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 114.343(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.470(5)
_cell_length_b                   9.7036(15)
_cell_length_c                   14.674(2)
_cell_measurement_reflns_used    1840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.52
_cell_volume                     3823.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9463
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                2664
_reflns_number_total             3458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900059msup1.cif
_cod_data_source_block           5
_cod_original_cell_volume        3823.2(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4509443
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.105149(14) 0.95828(4) -0.09703(3) 0.02548(13) Uani 1 1 d . . .
C1 C 0.29573(12) 0.8897(4) 0.1720(2) 0.0257(8) Uani 1 1 d . . .
C2 C 0.32511(12) 0.7928(3) 0.2394(2) 0.0272(8) Uani 1 1 d . . .
H112 H 0.3146 0.7018 0.2364 0.033 Uiso 1 1 calc R . .
C3 C 0.37035(12) 0.8346(3) 0.3113(2) 0.0262(8) Uani 1 1 d . . .
C4 C 0.38807(12) 0.9658(4) 0.3145(2) 0.0312(9) Uani 1 1 d . . .
H11 H 0.4192 0.9912 0.3625 0.037 Uiso 1 1 calc R . .
C5 C 0.35831(12) 1.0592(4) 0.2443(2) 0.0277(8) Uani 1 1 d . . .
C6 C 0.31199(12) 1.0224(3) 0.1739(2) 0.0291(8) Uani 1 1 d . . .
H10 H 0.2919 1.0869 0.1281 0.035 Uiso 1 1 calc R . .
C7 C 0.22387(13) 0.7274(4) 0.0969(3) 0.0427(10) Uani 1 1 d . . .
H122 H 0.2379 0.6489 0.1343 0.051 Uiso 1 1 calc R . .
C8 C 0.17709(13) 0.7410(4) 0.0267(3) 0.0365(9) Uani 1 1 d . . .
H25 H 0.1529 0.6724 0.0075 0.044 Uiso 1 1 calc R . .
C9 C 0.21312(12) 0.9343(4) 0.0350(2) 0.0313(9) Uani 1 1 d . . .
H18 H 0.2193 1.0250 0.0232 0.038 Uiso 1 1 calc R . .
C10 C 0.40181(12) 1.2767(4) 0.3255(3) 0.0347(9) Uani 1 1 d . . .
H24 H 0.4133 1.2518 0.3925 0.042 Uiso 1 1 calc R . .
C11 C 0.40859(13) 1.3972(4) 0.2892(2) 0.0344(9) Uani 1 1 d . . .
H20 H 0.4256 1.4718 0.3280 0.041 Uiso 1 1 calc R . .
C12 C 0.36641(12) 1.2727(3) 0.1625(2) 0.0296(9) Uani 1 1 d . . .
H23 H 0.3486 1.2421 0.0973 0.035 Uiso 1 1 calc R . .
C13 C 0.44852(12) 0.7227(4) 0.4365(2) 0.0314(9) Uani 1 1 d . . .
H21 H 0.4727 0.7696 0.4235 0.038 Uiso 1 1 calc R . .
C14 C 0.45610(12) 0.6260(4) 0.5067(2) 0.0308(9) Uani 1 1 d . . .
H27 H 0.4872 0.5945 0.5511 0.037 Uiso 1 1 calc R . .
C15 C 0.37766(13) 0.6523(4) 0.4311(2) 0.0329(9) Uani 1 1 d . . .
H26 H 0.3435 0.6438 0.4123 0.040 Uiso 1 1 calc R . .
C16 C 0.02038(11) 0.6205(3) -0.2035(2) 0.0218(8) Uani 1 1 d . . .
C17 C 0.03933(13) 0.4953(4) -0.1587(3) 0.0365(10) Uani 1 1 d . . .
H28 H 0.0660 0.4944 -0.0962 0.044 Uiso 1 1 calc R . .
C18 C 0.01967(13) 0.3723(4) -0.2043(3) 0.0463(11) Uani 1 1 d . . .
H22 H 0.0331 0.2894 -0.1730 0.056 Uiso 1 1 calc R . .
C19 C 0.04672(12) 0.7477(4) -0.1521(3) 0.0283(8) Uani 1 1 d . . .
N1 N 0.17049(9) 0.8715(3) -0.01208(19) 0.0274(7) Uani 1 1 d . . .
N2 N 0.24684(10) 0.8517(3) 0.10255(19) 0.0270(7) Uani 1 1 d . . .
N3 N 0.38675(10) 1.3954(3) 0.18608(19) 0.0274(7) Uani 1 1 d . . .
N4 N 0.37458(9) 1.1971(3) 0.24431(19) 0.0278(7) Uani 1 1 d . . .
N5 N 0.41160(10) 0.5805(3) 0.50367(19) 0.0269(7) Uani 1 1 d . . .
N6 N 0.39814(9) 0.7382(3) 0.38810(19) 0.0273(7) Uani 1 1 d . . .
N7 N 0.22897(15) 0.3596(4) 0.1039(3) 0.0558(10) Uani 1 1 d . . .
O1 O 0.05846(8) 0.8345(2) -0.20243(17) 0.0377(6) Uani 1 1 d . . .
O2 O 0.05897(9) 0.7604(3) -0.06136(17) 0.0483(7) Uani 1 1 d . . .
O3 O 0.18985(14) 0.4168(3) 0.0540(2) 0.0831(11) Uani 1 1 d . A .
O4 O 0.26542(12) 0.4197(3) 0.1657(3) 0.0842(11) Uani 1 1 d . A .
O5 O 0.2286(3) 0.2535(11) 0.0556(13) 0.081(5) Uani 0.49(2) 1 d P A 2
O5' O 0.2328(3) 0.2315(7) 0.1327(14) 0.061(4) Uani 0.51(2) 1 d P A 1
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 N1 114.19(11) . .
O1 Zn1 N3 98.63(10) . 7_575
N1 Zn1 N3 111.17(11) . 7_575
O1 Zn1 N5 126.60(10) . 4
N1 Zn1 N5 105.45(11) . 4
N3 Zn1 N5 98.85(11) 7_575 4
C6 C1 C2 121.0(3) . .
C6 C1 N2 119.9(3) . .
C2 C1 N2 119.0(3) . .
C3 C2 C1 118.1(3) . .
C3 C2 H112 121.0 . .
C1 C2 H112 121.0 . .
C4 C3 C2 122.4(3) . .
C4 C3 N6 119.5(3) . .
C2 C3 N6 118.0(3) . .
C3 C4 C5 117.9(3) . .
C3 C4 H11 121.0 . .
C5 C4 H11 121.0 . .
C6 C5 C4 121.2(3) . .
C6 C5 N4 118.3(3) . .
C4 C5 N4 120.5(3) . .
C1 C6 C5 119.3(3) . .
C1 C6 H10 120.3 . .
C5 C6 H10 120.3 . .
C8 C7 N2 106.6(3) . .
C8 C7 H122 126.7 . .
N2 C7 H122 126.7 . .
C7 C8 N1 109.5(3) . .
C7 C8 H25 125.2 . .
N1 C8 H25 125.2 . .
N1 C9 N2 111.7(3) . .
N1 C9 H18 124.1 . .
N2 C9 H18 124.1 . .
C11 C10 N4 106.1(3) . .
C11 C10 H24 126.9 . .
N4 C10 H24 126.9 . .
C10 C11 N3 110.4(3) . .
C10 C11 H20 124.8 . .
N3 C11 H20 124.8 . .
N3 C12 N4 111.4(3) . .
N3 C12 H23 124.3 . .
N4 C12 H23 124.3 . .
C14 C13 N6 106.2(3) . .
C14 C13 H21 126.9 . .
N6 C13 H21 126.9 . .
C13 C14 N5 110.3(3) . .
C13 C14 H27 124.9 . .
N5 C14 H27 124.9 . .
N5 C15 N6 111.8(3) . .
N5 C15 H26 124.1 . .
N6 C15 H26 124.1 . .
C17 C16 C16 118.6(2) . 2_554
C17 C16 C19 117.6(3) . .
C16 C16 C19 123.65(18) 2_554 .
C18 C17 C16 121.6(3) . .
C18 C17 H28 119.2 . .
C16 C17 H28 119.2 . .
C18 C18 C17 119.7(2) 2_554 .
C18 C18 H22 120.1 2_554 .
C17 C18 H22 120.1 . .
O2 C19 O1 122.5(3) . .
O2 C19 C16 119.3(3) . .
O1 C19 C16 118.0(3) . .
C9 N1 C8 105.7(3) . .
C9 N1 Zn1 127.0(2) . .
C8 N1 Zn1 125.8(2) . .
C9 N2 C7 106.5(3) . .
C9 N2 C1 126.5(3) . .
C7 N2 C1 126.8(3) . .
C12 N3 C11 104.9(3) . .
C12 N3 Zn1 129.2(2) . 7_575
C11 N3 Zn1 125.3(2) . 7_575
C12 N4 C10 107.2(3) . .
C12 N4 C5 125.3(3) . .
C10 N4 C5 127.5(3) . .
C15 N5 C14 104.7(3) . .
C15 N5 Zn1 122.7(2) . 4_545
C14 N5 Zn1 131.8(2) . 4_545
C15 N6 C13 107.0(3) . .
C15 N6 C3 123.9(3) . .
C13 N6 C3 128.9(3) . .
O3 N7 O4 123.4(4) . .
O3 N7 O5 104.5(6) . .
O4 N7 O5 127.7(5) . .
O3 N7 O5' 124.4(6) . .
O4 N7 O5' 106.3(8) . .
O5 N7 O5' 51.4(5) . .
C19 O1 Zn1 102.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.993(2) .
Zn1 N1 1.998(3) .
Zn1 N3 2.009(3) 7_575
Zn1 N5 2.021(3) 4
C1 C6 1.370(4) .
C1 C2 1.381(4) .
C1 N2 1.428(4) .
C2 C3 1.377(4) .
C2 H112 0.9300 .
C3 C4 1.369(4) .
C3 N6 1.434(4) .
C4 C5 1.382(4) .
C4 H11 0.9300 .
C5 C6 1.377(4) .
C5 N4 1.421(4) .
C6 H10 0.9300 .
C7 C8 1.345(4) .
C7 N2 1.369(4) .
C7 H122 0.9300 .
C8 N1 1.369(4) .
C8 H25 0.9300 .
C9 N1 1.308(4) .
C9 N2 1.341(4) .
C9 H18 0.9300 .
C10 C11 1.333(4) .
C10 N4 1.368(4) .
C10 H24 0.9300 .
C11 N3 1.379(4) .
C11 H20 0.9300 .
C12 N3 1.314(4) .
C12 N4 1.342(4) .
C12 H23 0.9300 .
C13 C14 1.342(4) .
C13 N6 1.365(4) .
C13 H21 0.9300 .
C14 N5 1.367(4) .
C14 H27 0.9300 .
C15 N5 1.319(4) .
C15 N6 1.332(4) .
C15 H26 0.9300 .
C16 C17 1.385(4) .
C16 C16 1.398(6) 2_554
C16 C19 1.487(4) .
C17 C18 1.374(5) .
C17 H28 0.9300 .
C18 C18 1.364(7) 2_554
C18 H22 0.9300 .
C19 O2 1.233(4) .
C19 O1 1.260(4) .
N3 Zn1 2.009(3) 7_575
N5 Zn1 2.021(3) 4_545
N7 O3 1.215(4) .
N7 O4 1.230(4) .
N7 O5 1.247(8) .
N7 O5' 1.303(8) .
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
C6 C1 C2 C3 2.6(5) . .
N2 C1 C2 C3 -174.4(3) . .
C1 C2 C3 C4 -3.6(5) . .
C1 C2 C3 N6 172.9(3) . .
C2 C3 C4 C5 1.9(5) . .
N6 C3 C4 C5 -174.5(3) . .
C3 C4 C5 C6 0.8(5) . .
C3 C4 C5 N4 179.6(3) . .
C2 C1 C6 C5 0.0(5) . .
N2 C1 C6 C5 177.0(3) . .
C4 C5 C6 C1 -1.7(5) . .
N4 C5 C6 C1 179.5(3) . .
N2 C7 C8 N1 0.4(4) . .
N4 C10 C11 N3 -0.8(4) . .
N6 C13 C14 N5 -0.1(4) . .
C16 C16 C17 C18 1.2(6) 2_554 .
C19 C16 C17 C18 -175.2(3) . .
C16 C17 C18 C18 -0.3(7) . 2_554
C17 C16 C19 O2 -46.4(5) . .
C16 C16 C19 O2 137.4(4) 2_554 .
C17 C16 C19 O1 129.1(3) . .
C16 C16 C19 O1 -47.1(5) 2_554 .
N2 C9 N1 C8 -0.3(4) . .
N2 C9 N1 Zn1 166.0(2) . .
C7 C8 N1 C9 0.0(4) . .
C7 C8 N1 Zn1 -166.6(2) . .
O1 Zn1 N1 C9 153.1(3) . .
N3 Zn1 N1 C9 42.6(3) 7_575 .
N5 Zn1 N1 C9 -63.6(3) 4 .
O1 Zn1 N1 C8 -43.2(3) . .
N3 Zn1 N1 C8 -153.7(3) 7_575 .
N5 Zn1 N1 C8 100.2(3) 4 .
N1 C9 N2 C7 0.6(4) . .
N1 C9 N2 C1 -175.0(3) . .
C8 C7 N2 C9 -0.6(4) . .
C8 C7 N2 C1 175.0(3) . .
C6 C1 N2 C9 0.4(5) . .
C2 C1 N2 C9 177.4(3) . .
C6 C1 N2 C7 -174.3(3) . .
C2 C1 N2 C7 2.7(5) . .
N4 C12 N3 C11 -0.6(4) . .
N4 C12 N3 Zn1 170.8(2) . 7_575
C10 C11 N3 C12 0.9(4) . .
C10 C11 N3 Zn1 -170.9(2) . 7_575
N3 C12 N4 C10 0.1(4) . .
N3 C12 N4 C5 -178.8(3) . .
C11 C10 N4 C12 0.4(4) . .
C11 C10 N4 C5 179.3(3) . .
C6 C5 N4 C12 -38.6(5) . .
C4 C5 N4 C12 142.5(3) . .
C6 C5 N4 C10 142.7(3) . .
C4 C5 N4 C10 -36.2(5) . .
N6 C15 N5 C14 0.7(4) . .
N6 C15 N5 Zn1 171.9(2) . 4_545
C13 C14 N5 C15 -0.4(4) . .
C13 C14 N5 Zn1 -170.4(2) . 4_545
N5 C15 N6 C13 -0.8(4) . .
N5 C15 N6 C3 -176.1(3) . .
C14 C13 N6 C15 0.5(4) . .
C14 C13 N6 C3 175.5(3) . .
C4 C3 N6 C15 137.4(3) . .
C2 C3 N6 C15 -39.2(5) . .
C4 C3 N6 C13 -36.8(5) . .
C2 C3 N6 C13 146.6(3) . .
O2 C19 O1 Zn1 8.0(4) . .
C16 C19 O1 Zn1 -167.3(2) . .
N1 Zn1 O1 C19 69.7(2) . .
N3 Zn1 O1 C19 -172.4(2) 7_575 .
N5 Zn1 O1 C19 -64.5(2) 4 .
