#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032805.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_7032805
loop_
_publ_author_name
'Zhang, Liyan'
'Sun, Liying'
'Li, Xinyuan'
'Tian, Yulan'
'Yuan, Guozan'
_publ_section_title
;
 Five 8-hydroxyquinolinate-based coordination polymers with tunable
 structures and photoluminescent properties for sensing nitroaromatics.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              401
_journal_page_last               410
_journal_paper_doi               10.1039/c4dt02897j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C40 H28 N6 O2 Zn'
_chemical_formula_weight         690.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.168(3)
_cell_length_b                   17.701(7)
_cell_length_c                   19.845(8)
_cell_measurement_temperature    141(2)
_cell_volume                     3221(2)
_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      141(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13398
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0363
_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)+(0.0717P)²+0.0824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                2509
_reflns_number_total             3639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02897j2.cif
_cod_data_source_block           f:\paper-~1\zn-cdp~2\3-cif\sad
_cod_depositor_comments
'Adding full bibliography for 7032803--7032807.cif.'
_cod_original_cell_volume        3220(2)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7032805
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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 0.0000 0.5000 0.03008(14) Uani 1 2 d S
O1 O 0.59063(14) 0.07370(7) 0.56391(8) 0.0310(3) Uani 1 1 d .
N1 N 0.3237(2) 0.08745(10) 0.50808(9) 0.0303(4) Uani 1 1 d .
C1 C 0.1420(3) 0.03160(15) 0.43413(16) 0.0565(8) Uani 1 1 d .
H1A H 0.1892 0.0408 0.3906 0.085 Uiso 1 1 calc R
H1B H 0.0358 0.0340 0.4286 0.085 Uiso 1 1 calc R
H1C H 0.1695 -0.0185 0.4508 0.085 Uiso 1 1 calc R
N2 N 0.9400(3) 0.25761(16) 0.67562(13) 0.0646(7) Uani 1 1 d .
C2 C 0.1898(2) 0.09048(12) 0.48358(12) 0.0360(5) Uani 1 1 d .
N3 N 0.1120(2) 0.43905(10) 0.58811(10) 0.0372(4) Uani 1 1 d .
C3 C 0.0926(3) 0.14857(13) 0.50240(12) 0.0370(5) Uani 1 1 d .
H3 H -0.0053 0.1476 0.4868 0.044 Uiso 1 1 calc R
C4 C 0.1382(2) 0.20586(12) 0.54272(12) 0.0347(5) Uani 1 1 d .
H4 H 0.0728 0.2454 0.5543 0.042 Uiso 1 1 calc R
C5 C 0.2831(2) 0.20682(11) 0.56752(10) 0.0288(4) Uani 1 1 d .
C6 C 0.3709(2) 0.14370(11) 0.55133(10) 0.0275(4) Uani 1 1 d .
C7 C 0.5147(2) 0.13373(11) 0.57921(10) 0.0269(4) Uani 1 1 d .
C8 C 0.5684(2) 0.19092(11) 0.62084(11) 0.0290(4) Uani 1 1 d .
C9 C 0.4803(2) 0.25386(12) 0.63533(11) 0.0325(5) Uani 1 1 d .
H9 H 0.5191 0.2916 0.6643 0.039 Uiso 1 1 calc R
C10 C 0.3413(2) 0.26447(11) 0.61034(11) 0.0310(5) Uani 1 1 d .
C11 C 0.7182(2) 0.18817(12) 0.64832(11) 0.0323(5) Uani 1 1 d .
C12 C 0.7819(3) 0.12315(14) 0.67403(13) 0.0475(6) Uani 1 1 d .
H12 H 0.7295 0.0769 0.6741 0.057 Uiso 1 1 calc R
C13 C 0.9221(3) 0.12623(19) 0.69956(15) 0.0627(8) Uani 1 1 d .
H13 H 0.9672 0.0821 0.7170 0.075 Uiso 1 1 calc R
C14 C 0.9950(3) 0.1933(2) 0.69935(16) 0.0642(9) Uani 1 1 d .
H14 H 1.0910 0.1943 0.7173 0.077 Uiso 1 1 calc R
C15 C 0.8042(3) 0.25284(15) 0.65028(13) 0.0453(6) Uani 1 1 d .
H15 H 0.7634 0.2977 0.6321 0.054 Uiso 1 1 calc R
C16 C 0.2609(2) 0.33509(11) 0.62653(11) 0.0313(5) Uani 1 1 d .
C17 C 0.2592(3) 0.36497(13) 0.69096(13) 0.0471(6) Uani 1 1 d .
H17 H 0.3100 0.3404 0.7264 0.057 Uiso 1 1 calc R
C18 C 0.1831(3) 0.43076(15) 0.70326(14) 0.0601(8) Uani 1 1 d .
H18 H 0.1813 0.4520 0.7472 0.072 Uiso 1 1 calc R
C19 C 0.1098(3) 0.46545(14) 0.65116(13) 0.0515(7) Uani 1 1 d .
H19 H 0.0556 0.5100 0.6605 0.062 Uiso 1 1 calc R
C20 C 0.1879(2) 0.37548(11) 0.57700(11) 0.0322(5) Uani 1 1 d .
H20 H 0.1920 0.3568 0.5322 0.039 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 O1 180.0 5_656 .
O1 Zn1 N1 101.31(6) 5_656 .
O1 Zn1 N1 78.69(6) . .
O1 Zn1 N1 78.69(6) 5_656 5_656
O1 Zn1 N1 101.31(6) . 5_656
N1 Zn1 N1 180.0 . 5_656
O1 Zn1 N3 89.47(7) 5_656 7_655
O1 Zn1 N3 90.53(7) . 7_655
N1 Zn1 N3 87.00(7) . 7_655
N1 Zn1 N3 93.00(7) 5_656 7_655
O1 Zn1 N3 90.53(7) 5_656 3_556
O1 Zn1 N3 89.47(7) . 3_556
N1 Zn1 N3 93.00(7) . 3_556
N1 Zn1 N3 87.00(7) 5_656 3_556
N3 Zn1 N3 180.00(6) 7_655 3_556
C7 O1 Zn1 117.16(13) . .
C2 N1 C6 119.32(18) . .
C2 N1 Zn1 132.13(15) . .
C6 N1 Zn1 108.38(13) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C14 N2 C15 115.4(3) . .
N1 C2 C3 121.3(2) . .
N1 C2 C1 119.0(2) . .
C3 C2 C1 119.7(2) . .
C19 N3 C20 117.1(2) . .
C19 N3 Zn1 122.85(15) . 3_456
C20 N3 Zn1 120.05(15) . 3_456
C4 C3 C2 120.4(2) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.2(2) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 116.45(19) . .
C6 C5 C10 119.08(18) . .
C4 C5 C10 124.36(18) . .
N1 C6 C5 122.08(19) . .
N1 C6 C7 115.87(17) . .
C5 C6 C7 122.05(18) . .
O1 C7 C8 122.63(18) . .
O1 C7 C6 119.89(18) . .
C8 C7 C6 117.46(17) . .
C7 C8 C9 119.54(19) . .
C7 C8 C11 121.47(18) . .
C9 C8 C11 118.96(18) . .
C10 C9 C8 124.4(2) . .
C10 C9 H9 117.8 . .
C8 C9 H9 117.8 . .
C9 C10 C5 117.41(18) . .
C9 C10 C16 119.66(19) . .
C5 C10 C16 122.89(19) . .
C12 C11 C15 115.7(2) . .
C12 C11 C8 123.6(2) . .
C15 C11 C8 120.7(2) . .
C13 C12 C11 119.5(3) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C14 C13 C12 119.3(3) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
N2 C14 C13 124.1(3) . .
N2 C14 H14 117.9 . .
C13 C14 H14 117.9 . .
N2 C15 C11 125.9(3) . .
N2 C15 H15 117.0 . .
C11 C15 H15 117.0 . .
C17 C16 C20 116.89(19) . .
C17 C16 C10 121.8(2) . .
C20 C16 C10 121.30(19) . .
C18 C17 C16 119.5(2) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C19 C18 C17 119.3(2) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
N3 C19 C18 122.7(2) . .
N3 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
N3 C20 C16 124.5(2) . .
N3 C20 H20 117.8 . .
C16 C20 H20 117.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0001(14) 5_656
Zn1 O1 2.0002(14) .
Zn1 N1 2.2438(18) .
Zn1 N1 2.2438(18) 5_656
Zn1 N3 2.297(2) 7_655
Zn1 N3 2.297(2) 3_556
O1 C7 1.306(2) .
N1 C2 1.321(3) .
N1 C6 1.384(3) .
C1 C2 1.497(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
N2 C14 1.331(4) .
N2 C15 1.345(3) .
C2 C3 1.411(3) .
N3 C19 1.336(3) .
N3 C20 1.341(3) .
N3 Zn1 2.297(2) 3_456
C3 C4 1.358(3) .
C3 H3 0.9500 .
C4 C5 1.416(3) .
C4 H4 0.9500 .
C5 C6 1.414(3) .
C5 C10 1.431(3) .
C6 C7 1.440(3) .
C7 C8 1.397(3) .
C8 C9 1.406(3) .
C8 C11 1.478(3) .
C9 C10 1.380(3) .
C9 H9 0.9500 .
C10 C16 1.486(3) .
C11 C12 1.388(3) .
C11 C15 1.390(3) .
C12 C13 1.383(4) .
C12 H12 0.9500 .
C13 C14 1.363(4) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.384(3) .
C16 C20 1.387(3) .
C17 C18 1.379(3) .
C17 H17 0.9500 .
C18 C19 1.377(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20 0.9500 .
