#------------------------------------------------------------------------------
#$Date: 2018-09-01 04:56:59 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2021214
loop_
_publ_author_name
'Zhou, Qian-Kun'
'Wang, Lin'
'Xu, Yun'
'Li, Ni-Ya'
_publ_section_title
;
 Construction and photoluminescence properties of a three-dimensional
 ZnII coordination network based on naphthalene-1,4-dicarboxylic acid
 and 1,6-bis(pyridin-3-yl)-1,3,5-hexatriene
;
_journal_coeditor_code           YP3161
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1053
_journal_page_last               1057
_journal_paper_doi               10.1107/S2053229618012068
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Zn (C12 H6 O4) (C16 H14 N2)]'
_chemical_formula_moiety         'C28 H20 N2 O4 Zn'
_chemical_formula_sum            'C28 H20 N2 O4 Zn'
_chemical_formula_weight         513.85
_chemical_name_systematic
Poly[[μ₂-1,6-bis(pyridin-3-yl)-1,3,5-hexatriene-κ²N:N'](μ₃-naphthalene-1,4-dicarboxylato-κ⁴O¹,O^1'^:O⁴:O^4'^)zinc(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.79(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.160(2)
_cell_length_b                   12.917(3)
_cell_length_c                   18.551(6)
_cell_measurement_reflns_used    29654
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.558
_cell_measurement_theta_min      2.833
_cell_volume                     2320.8(11)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29654
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.833
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²+3.7690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                3194
_reflns_number_total             5295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yp3161sup1.cif
_cod_data_source_block           I
_cod_database_code               2021214
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Zn Zn1 0.84302(4) 0.10700(3) 0.43534(3) 0.03160(14) Uani d 1
N N1 0.7505(3) 0.0199(2) 0.4940(2) 0.0362(8) Uani d 1
N N2 -0.0581(3) -0.8114(2) 0.3760(2) 0.0401(8) Uani d 1
O O1 0.6519(2) 0.1081(2) 0.32057(17) 0.0405(7) Uani d 1
O O2 0.6770(3) 0.2335(2) 0.40687(17) 0.0477(8) Uani d 1
O O3 -0.0166(3) 0.32691(19) 0.04400(16) 0.0407(7) Uani d 1
O O4 0.0964(3) 0.47216(19) 0.09999(17) 0.0417(7) Uani d 1
C C1 0.6735(4) -0.0640(3) 0.4563(3) 0.0379(10) Uani d 1
H H1 0.6573 -0.0798 0.4027 0.046 Uiso calc 1
C C2 0.6165(4) -0.1287(3) 0.4904(3) 0.0441(11) Uani d 1
C C3 0.6407(6) -0.1038(4) 0.5689(3) 0.0699(16) Uani d 1
H H3 0.6053 -0.1455 0.5955 0.084 Uiso calc 1
C C4 0.7179(6) -0.0164(4) 0.6080(3) 0.0780(18) Uani d 1
H H4 0.7344 0.0023 0.6612 0.094 Uiso calc 1
C C5 0.7697(5) 0.0425(4) 0.5685(3) 0.0529(12) Uani d 1
H H5 0.8215 0.1017 0.5957 0.064 Uiso calc 1
C C6 0.5356(5) -0.2181(3) 0.4423(3) 0.0535(12) Uani d 1
H H6 0.5302 -0.2298 0.3907 0.064 Uiso calc 1
C C7 0.4691(5) -0.2844(3) 0.4650(3) 0.0544(12) Uani d 1
H H7 0.4721 -0.2723 0.5158 0.065 Uiso calc 1
C C8 0.3930(5) -0.3731(3) 0.4175(3) 0.0557(13) Uani d 1
H H8 0.3893 -0.3857 0.3666 0.067 Uiso calc 1
C C9 0.3275(5) -0.4382(3) 0.4415(3) 0.0520(12) Uani d 1
H H9 0.3363 -0.4270 0.4940 0.062 Uiso calc 1
C C10 0.2441(5) -0.5246(3) 0.3939(3) 0.0525(12) Uani d 1
H H10 0.2316 -0.5351 0.3405 0.063 Uiso calc 1
C C11 0.1834(5) -0.5907(3) 0.4212(3) 0.0507(12) Uani d 1
H H11 0.2016 -0.5808 0.4760 0.061 Uiso calc 1
C C12 0.0916(4) -0.6768(3) 0.3754(3) 0.0448(11) Uani d 1
C C13 0.0521(6) -0.7012(4) 0.2947(4) 0.0794(19) Uani d 1
H H13 0.0877 -0.6640 0.2660 0.095 Uiso calc 1
C C14 -0.0409(7) -0.7813(5) 0.2558(4) 0.094(2) Uani d 1
H H14 -0.0687 -0.7991 0.2005 0.113 Uiso calc 1
C C15 -0.0914(6) -0.8338(4) 0.2985(3) 0.0652(15) Uani d 1
H H15 -0.1530 -0.8888 0.2717 0.078 Uiso calc 1
C C16 0.0327(4) -0.7338(3) 0.4127(3) 0.0382(10) Uani d 1
H H16 0.0579 -0.7172 0.4678 0.046 Uiso calc 1
C C17 0.4606(3) 0.2235(3) 0.2820(2) 0.0295(8) Uani d 1
C C18 0.4369(4) 0.3271(3) 0.2848(2) 0.0328(9) Uani d 1
H H18 0.5055 0.3682 0.3269 0.039 Uiso calc 1
C C19 0.3123(4) 0.3727(3) 0.2263(2) 0.0295(8) Uani d 1
H H19 0.3008 0.4446 0.2281 0.035 Uiso calc 1
C C20 0.2065(3) 0.3149(2) 0.1662(2) 0.0261(8) Uani d 1
C C21 0.2202(3) 0.2042(3) 0.1676(2) 0.0277(8) Uani d 1
C C22 0.3511(3) 0.1586(2) 0.2242(2) 0.0274(8) Uani d 1
C C23 0.3652(4) 0.0490(3) 0.2227(3) 0.0398(10) Uani d 1
H H23 0.4510 0.0185 0.2587 0.048 Uiso calc 1
C C24 0.2580(4) -0.0125(3) 0.1706(3) 0.0452(11) Uani d 1
H H24 0.2705 -0.0844 0.1702 0.054 Uiso calc 1
C C25 0.1288(4) 0.0316(3) 0.1174(3) 0.0439(11) Uani d 1
H H25 0.0545 -0.0113 0.0821 0.053 Uiso calc 1
C C26 0.1096(4) 0.1359(3) 0.1161(2) 0.0364(9) Uani d 1
H H26 0.0216 0.1636 0.0806 0.044 Uiso calc 1
C C27 0.6057(4) 0.1854(3) 0.3404(2) 0.0358(9) Uani d 1
C C28 0.0867(3) 0.3755(3) 0.0989(2) 0.0296(8) Uani d 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Zn1 O4 4_666 2_645 116.90(10)
O3 Zn1 O1 4_666 . 152.05(11)
O4 Zn1 O1 2_645 . 90.66(10)
O3 Zn1 N1 4_666 . 92.60(12)
O4 Zn1 N1 2_645 . 91.98(12)
O1 Zn1 N1 . . 90.87(11)
O3 Zn1 N2 4_666 1_665 87.90(12)
O4 Zn1 N2 2_645 1_665 85.43(12)
O1 Zn1 N2 . 1_665 89.93(12)
N1 Zn1 N2 . 1_665 177.30(12)
O3 Zn1 O2 4_666 . 93.73(10)
O4 Zn1 O2 2_645 . 149.36(10)
O1 Zn1 O2 . . 58.73(10)
N1 Zn1 O2 . . 87.34(12)
N2 Zn1 O2 1_665 . 95.27(12)
O3 Zn1 C27 4_666 . 122.95(12)
O4 Zn1 C27 2_645 . 120.10(12)
O1 Zn1 C27 . . 29.51(11)
N1 Zn1 C27 . . 87.85(12)
N2 Zn1 C27 1_665 . 94.11(12)
O2 Zn1 C27 . . 29.26(11)
C5 N1 C1 . . 116.9(4)
C5 N1 Zn1 . . 123.0(3)
C1 N1 Zn1 . . 120.1(3)
C15 N2 C16 . . 116.5(4)
C15 N2 Zn1 . 1_445 120.2(3)
C16 N2 Zn1 . 1_445 123.3(3)
C27 O1 Zn1 . . 93.7(2)
C27 O2 Zn1 . . 85.4(2)
C28 O3 Zn1 . 4_465 122.5(2)
C28 O4 Zn1 . 2_655 149.8(3)
N1 C1 C2 . . 124.8(4)
N1 C1 H1 . . 117.6
C2 C1 H1 . . 117.6
C1 C2 C3 . . 116.7(4)
C1 C2 C6 . . 118.9(4)
C3 C2 C6 . . 124.4(4)
C2 C3 C4 . . 119.1(4)
C2 C3 H3 . . 120.5
C4 C3 H3 . . 120.5
C5 C4 C3 . . 119.4(5)
C5 C4 H4 . . 120.3
C3 C4 H4 . . 120.3
N1 C5 C4 . . 123.0(4)
N1 C5 H5 . . 118.5
C4 C5 H5 . . 118.5
C7 C6 C2 . . 125.9(5)
C7 C6 H6 . . 117.0
C2 C6 H6 . . 117.0
C6 C7 C8 . . 124.9(5)
C6 C7 H7 . . 117.6
C8 C7 H7 . . 117.6
C9 C8 C7 . . 123.8(5)
C9 C8 H8 . . 118.1
C7 C8 H8 . . 118.1
C8 C9 C10 . . 125.5(5)
C8 C9 H9 . . 117.2
C10 C9 H9 . . 117.2
C11 C10 C9 . . 123.9(5)
C11 C10 H10 . . 118.1
C9 C10 H10 . . 118.1
C10 C11 C12 . . 127.2(5)
C10 C11 H11 . . 116.4
C12 C11 H11 . . 116.4
C13 C12 C16 . . 116.7(4)
C13 C12 C11 . . 124.2(4)
C16 C12 C11 . . 118.9(4)
C12 C13 C14 . . 119.5(5)
C12 C13 H13 . . 120.2
C14 C13 H13 . . 120.2
C15 C14 C13 . . 119.2(5)
C15 C14 H14 . . 120.4
C13 C14 H14 . . 120.4
N2 C15 C14 . . 123.3(4)
N2 C15 H15 . . 118.3
C14 C15 H15 . . 118.3
N2 C16 C12 . . 124.8(4)
N2 C16 H16 . . 117.6
C12 C16 H16 . . 117.6
C18 C17 C22 . . 119.5(3)
C18 C17 C27 . . 116.6(3)
C22 C17 C27 . . 123.9(3)
C17 C18 C19 . . 121.2(3)
C17 C18 H18 . . 119.4
C19 C18 H18 . . 119.4
C20 C19 C18 . . 121.5(3)
C20 C19 H19 . . 119.3
C18 C19 H19 . . 119.3
C19 C20 C21 . . 119.1(3)
C19 C20 C28 . . 116.0(3)
C21 C20 C28 . . 124.8(3)
C26 C21 C22 . . 117.6(3)
C26 C21 C20 . . 123.6(3)
C22 C21 C20 . . 118.8(3)
C23 C22 C17 . . 122.4(3)
C23 C22 C21 . . 118.3(3)
C17 C22 C21 . . 119.3(3)
C24 C23 C22 . . 121.9(3)
C24 C23 H23 . . 119.1
C22 C23 H23 . . 119.1
C23 C24 C25 . . 119.8(3)
C23 C24 H24 . . 120.1
C25 C24 H24 . . 120.1
C26 C25 C24 . . 120.8(4)
C26 C25 H25 . . 119.6
C24 C25 H25 . . 119.6
C25 C26 C21 . . 121.5(3)
C25 C26 H26 . . 119.2
C21 C26 H26 . . 119.2
O2 C27 O1 . . 121.9(3)
O2 C27 C17 . . 118.3(4)
O1 C27 C17 . . 119.7(3)
O2 C27 Zn1 . . 65.32(19)
O1 C27 Zn1 . . 56.74(18)
C17 C27 Zn1 . . 175.5(3)
O4 C28 O3 . . 123.1(3)
O4 C28 C20 . . 117.9(3)
O3 C28 C20 . . 119.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O3 4_666 2.027(3)
Zn1 O4 2_645 2.088(3)
Zn1 O1 . 2.138(3)
Zn1 N1 . 2.153(3)
Zn1 N2 1_665 2.178(3)
Zn1 O2 . 2.325(3)
Zn1 C27 . 2.551(4)
N1 C5 . 1.322(5)
N1 C1 . 1.344(5)
N2 C15 . 1.326(6)
N2 C16 . 1.345(5)
N2 Zn1 1_445 2.178(3)
O1 C27 . 1.259(5)
O2 C27 . 1.251(5)
O3 C28 . 1.262(4)
O3 Zn1 4_465 2.027(2)
O4 C28 . 1.253(4)
O4 Zn1 2_655 2.088(3)
C1 C2 . 1.379(6)
C1 H1 . 0.9400
C2 C3 . 1.382(6)
C2 C6 . 1.464(6)
C3 C4 . 1.386(7)
C3 H3 . 0.9400
C4 C5 . 1.367(7)
C4 H4 . 0.9400
C5 H5 . 0.9400
C6 C7 . 1.331(6)
C6 H6 . 0.9400
C7 C8 . 1.437(6)
C7 H7 . 0.9400
C8 C9 . 1.328(6)
C8 H8 . 0.9400
C9 C10 . 1.440(6)
C9 H9 . 0.9400
C10 C11 . 1.336(6)
C10 H10 . 0.9400
C11 C12 . 1.464(5)
C11 H11 . 0.9400
C12 C13 . 1.369(7)
C12 C16 . 1.381(6)
C13 C14 . 1.388(7)
C13 H13 . 0.9400
C14 C15 . 1.360(7)
C14 H14 . 0.9400
C15 H15 . 0.9400
C16 H16 . 0.9400
C17 C18 . 1.370(5)
C17 C22 . 1.429(5)
C17 C27 . 1.515(5)
C18 C19 . 1.400(5)
C18 H18 . 0.9400
C19 C20 . 1.374(5)
C19 H19 . 0.9400
C20 C21 . 1.436(5)
C20 C28 . 1.517(4)
C21 C26 . 1.429(5)
C21 C22 . 1.435(5)
C22 C23 . 1.426(5)
C23 C24 . 1.359(5)
C23 H23 . 0.9400
C24 C25 . 1.401(5)
C24 H24 . 0.9400
C25 C26 . 1.363(5)
C25 H25 . 0.9400
C26 H26 . 0.9400

_cod_database_fobs_code 2021214
