#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218226.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_7218226
loop_
_publ_author_name
'Ge, Yu'
'Li, Ni-Ya'
'Ma, Wei'
'Liu, Dong'
'Tang, Xiao-Yan'
_publ_section_title
;
 Structural diversity and photoluminescence properties of zinc
 coordination polymers constructed from
 1,4-bis[2-(4-pyridyl)ethenyl]-2,3,5,6-tetramethylbenzene and
 para-dicarboxylates
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10949
_journal_paper_doi               10.1039/C4CE01635A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C26 H20 N O4 Zn, 0.25(C2 H3 N)'
_chemical_formula_sum            'C26.5 H20.75 N1.25 O4 Zn'
_chemical_formula_weight         486.08
_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                 94.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.281(3)
_cell_length_b                   21.460(4)
_cell_length_c                   15.867(3)
_cell_measurement_temperature    223(2)
_cell_volume                     5186.3(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17296
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0593
_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)+(0.0878P)²+2.2935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                3655
_reflns_number_total             4566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01635a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7218224--7218228.cif.'
_cod_original_cell_volume        5186.3(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26.50 H20.75 N1.25 O4 Zn'
_cod_database_code               7218226
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
Zn1 Zn 0.93239(3) 0.49519(2) 0.56078(3) 0.02305(19) Uani 1 1 d .
N1 N 0.8346(3) 0.4814(3) 0.6392(2) 0.0492(9) Uani 1 1 d .
O1 O 0.8925(2) 0.57676(15) 0.5028(2) 0.0423(8) Uani 1 1 d .
O2 O 0.9963(2) 0.58345(17) 0.4116(2) 0.0517(10) Uani 1 1 d .
O3 O 0.6240(2) 0.94953(17) 0.04128(19) 0.0443(8) Uani 1 1 d .
O4 O 0.5223(2) 0.95540(17) 0.1338(2) 0.0433(8) Uani 1 1 d .
C1 C 0.7537(3) 0.4998(3) 0.6128(3) 0.0492(9) Uani 1 1 d .
H1 H 0.7429 0.5145 0.5572 0.059 Uiso 1 1 calc R
C2 C 0.6851(4) 0.4981(4) 0.6646(4) 0.092(2) Uani 1 1 d .
H2 H 0.6285 0.5108 0.6437 0.111 Uiso 1 1 calc R
C3 C 0.7001(4) 0.4774(5) 0.7483(4) 0.092(2) Uani 1 1 d .
C4 C 0.7846(3) 0.4638(3) 0.7751(3) 0.0455(13) Uani 1 1 d .
H4 H 0.7993 0.4531 0.8319 0.055 Uiso 1 1 calc R
C5 C 0.8484(3) 0.4658(3) 0.7192(3) 0.0410(12) Uani 1 1 d .
H5 H 0.9060 0.4553 0.7395 0.049 Uiso 1 1 calc R
C6 C 0.6286(4) 0.4816(5) 0.8051(4) 0.104(3) Uani 1 1 d .
H6 H 0.5711 0.4797 0.7793 0.124 Uiso 1 1 calc R
C7 C 0.6359(3) 0.4876(3) 0.8852(3) 0.0565(16) Uani 1 1 d .
H7 H 0.6935 0.4880 0.9109 0.068 Uiso 1 1 calc R
C8 C 0.5644(3) 0.4941(3) 0.9434(3) 0.0509(15) Uani 1 1 d .
C9 C 0.5203(4) 0.5505(4) 0.9491(4) 0.0646(18) Uani 1 1 d .
C10 C 0.5449(4) 0.4438(4) 0.9936(4) 0.0658(18) Uani 1 1 d .
C11 C 0.5405(6) 0.6062(4) 0.8953(6) 0.108(3) Uani 1 1 d .
H11A H 0.5914 0.5972 0.8646 0.162 Uiso 1 1 calc R
H11B H 0.5526 0.6421 0.9314 0.162 Uiso 1 1 calc R
H11C H 0.4904 0.6150 0.8556 0.162 Uiso 1 1 calc R
C12 C 0.5934(6) 0.3824(4) 0.9889(6) 0.116(4) Uani 1 1 d .
H12A H 0.6237 0.3811 0.9376 0.175 Uiso 1 1 calc R
H12B H 0.5518 0.3482 0.9887 0.175 Uiso 1 1 calc R
H12C H 0.6358 0.3784 1.0376 0.175 Uiso 1 1 calc R
C13 C 0.8859(3) 0.6603(2) 0.4053(3) 0.0367(10) Uani 1 1 d .
C14 C 0.8055(3) 0.6794(2) 0.4271(3) 0.0403(11) Uani 1 1 d .
H14 H 0.7796 0.6591 0.4712 0.048 Uiso 1 1 calc R
C15 C 0.7618(3) 0.7281(2) 0.3852(3) 0.0442(12) Uani 1 1 d .
H15 H 0.7060 0.7397 0.4007 0.053 Uiso 1 1 calc R
C16 C 0.7984(3) 0.7603(3) 0.3206(3) 0.0445(12) Uani 1 1 d .
C17 C 0.8839(4) 0.7439(3) 0.3045(4) 0.0682(19) Uani 1 1 d .
H17 H 0.9129 0.7671 0.2649 0.082 Uiso 1 1 calc R
C18 C 0.9263(4) 0.6948(3) 0.3450(4) 0.0626(17) Uani 1 1 d .
H18 H 0.9834 0.6843 0.3320 0.075 Uiso 1 1 calc R
C19 C 0.7478(3) 0.8080(3) 0.2699(3) 0.0452(12) Uani 1 1 d .
C20 C 0.6780(3) 0.8410(3) 0.2999(3) 0.0449(12) Uani 1 1 d .
H20 H 0.6649 0.8352 0.3562 0.054 Uiso 1 1 calc R
C21 C 0.6280(3) 0.8816(2) 0.2495(3) 0.0396(11) Uani 1 1 d .
H21 H 0.5801 0.9020 0.2711 0.047 Uiso 1 1 calc R
C22 C 0.6477(3) 0.8927(2) 0.1670(3) 0.0391(11) Uani 1 1 d .
C23 C 0.7190(4) 0.8622(3) 0.1372(3) 0.0619(17) Uani 1 1 d .
H23 H 0.7340 0.8698 0.0818 0.074 Uiso 1 1 calc R
C24 C 0.7677(4) 0.8212(3) 0.1875(4) 0.0636(18) Uani 1 1 d .
H24 H 0.8160 0.8013 0.1659 0.076 Uiso 1 1 calc R
C25 C 0.9284(3) 0.6026(2) 0.4434(3) 0.0344(10) Uani 1 1 d .
C26 C 0.5938(3) 0.9357(2) 0.1096(3) 0.0331(10) Uani 1 1 d .
C27 C 0.3133(19) 0.2927(18) 0.952(3) 0.164(13) Uani 0.25 1 d PD
H27A H 0.3357 0.2786 0.8998 0.247 Uiso 0.25 1 calc PR
H27B H 0.3338 0.2651 0.9977 0.247 Uiso 0.25 1 calc PR
H27C H 0.3340 0.3347 0.9645 0.247 Uiso 0.25 1 calc PR
C28 C 0.2147(19) 0.2924(19) 0.942(3) 0.164(13) Uani 0.25 1 d PD
N2 N 0.145(2) 0.3055(16) 0.932(2) 0.164(13) Uani 0.25 1 d PD
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
O4 Zn1 O3 159.52(13) 8_566 4_645
O4 Zn1 O2 89.09(16) 8_566 5_766
O3 Zn1 O2 87.54(16) 4_645 5_766
O4 Zn1 N1 102.90(15) 8_566 .
O3 Zn1 N1 97.57(16) 4_645 .
O2 Zn1 N1 98.86(17) 5_766 .
O4 Zn1 O1 88.47(15) 8_566 .
O3 Zn1 O1 87.83(14) 4_645 .
O2 Zn1 O1 159.97(13) 5_766 .
N1 Zn1 O1 101.06(16) . .
O4 Zn1 Zn1 81.88(9) 8_566 5_766
O3 Zn1 Zn1 77.65(9) 4_645 5_766
O2 Zn1 Zn1 78.89(10) 5_766 5_766
N1 Zn1 Zn1 174.75(15) . 5_766
O1 Zn1 Zn1 81.08(9) . 5_766
C5 N1 C1 116.8(4) . .
C5 N1 Zn1 123.9(3) . .
C1 N1 Zn1 118.2(3) . .
C25 O1 Zn1 125.6(3) . .
C25 O2 Zn1 129.0(3) . 5_766
C26 O3 Zn1 130.2(3) . 4_655
C26 O4 Zn1 124.4(3) . 8_465
N1 C1 C2 122.3(5) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C1 C2 C3 119.7(5) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C4 C3 C2 116.4(5) . .
C4 C3 C6 123.7(5) . .
C2 C3 C6 119.1(6) . .
C3 C4 C5 119.9(5) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N1 C5 C4 124.5(4) . .
N1 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
C7 C6 C3 127.4(6) . .
C7 C6 H6 116.3 . .
C3 C6 H6 116.3 . .
C6 C7 C8 128.2(5) . .
C6 C7 H7 115.9 . .
C8 C7 H7 115.9 . .
C10 C8 C9 120.8(5) . .
C10 C8 C7 118.9(5) . .
C9 C8 C7 120.2(5) . .
C8 C9 C10 119.3(6) . 5_667
C8 C9 C11 121.9(5) . .
C10 C9 C11 118.8(6) 5_667 .
C8 C10 C9 119.9(6) . 5_667
C8 C10 C12 121.3(5) . .
C9 C10 C12 118.8(6) 5_667 .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.4 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 118.2(4) . .
C14 C13 C25 120.9(4) . .
C18 C13 C25 120.9(4) . .
C13 C14 C15 121.0(4) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C14 C15 C16 121.5(4) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.2 . .
C15 C16 C17 116.6(4) . .
C15 C16 C19 121.4(4) . .
C17 C16 C19 122.0(4) . .
C18 C17 C16 121.5(5) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C13 120.8(5) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
C24 C19 C20 116.6(4) . .
C24 C19 C16 120.4(4) . .
C20 C19 C16 123.0(4) . .
C21 C20 C19 121.9(4) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C22 120.4(4) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C23 C22 C21 118.5(4) . .
C23 C22 C26 119.5(4) . .
C21 C22 C26 122.0(4) . .
C24 C23 C22 120.7(5) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C19 121.9(5) . .
C23 C24 H24 119.1 . .
C19 C24 H24 119.1 . .
O1 C25 O2 125.4(4) . .
O1 C25 C13 117.7(4) . .
O2 C25 C13 116.9(4) . .
O3 C26 O4 125.3(4) . .
O3 C26 C22 116.8(4) . .
O4 C26 C22 118.0(4) . .
C28 C27 H27A 109.0 . .
C28 C27 H27B 110.0 . .
H27A C27 H27B 109.0 . .
C28 C27 H27C 109.0 . .
H27A C27 H27C 109.0 . .
H27B C27 H27C 110.0 . .
N2 C28 C27 165(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.025(3) 8_566
Zn1 O3 2.025(3) 4_645
Zn1 O2 2.037(3) 5_766
Zn1 N1 2.042(4) .
Zn1 O1 2.047(3) .
Zn1 Zn1 2.9455(12) 5_766
N1 C5 1.313(6) .
N1 C1 1.332(6) .
O1 C25 1.258(5) .
O2 C25 1.258(5) .
O2 Zn1 2.037(3) 5_766
O3 C26 1.248(5) .
O3 Zn1 2.025(3) 4_655
O4 C26 1.260(5) .
O4 Zn1 2.025(3) 8_465
C1 C2 1.385(7) .
C1 H1 0.9400 .
C2 C3 1.401(9) .
C2 H2 0.9400 .
C3 C4 1.358(8) .
C3 C6 1.474(8) .
C4 C5 1.371(6) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.273(8) .
C6 H6 0.9400 .
C7 C8 1.494(7) .
C7 H7 0.9400 .
C8 C10 1.388(9) .
C8 C9 1.390(9) .
C9 C10 1.408(7) 5_667
C9 C11 1.515(10) .
C10 C9 1.408(7) 5_667
C10 C12 1.518(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 C14 1.365(6) .
C13 C18 1.393(7) .
C13 C25 1.502(6) .
C14 C15 1.382(7) .
C14 H14 0.9400 .
C15 C16 1.391(6) .
C15 H15 0.9400 .
C16 C17 1.396(7) .
C16 C19 1.481(7) .
C17 C18 1.370(8) .
C17 H17 0.9400 .
C18 H18 0.9400 .
C19 C24 1.395(7) .
C19 C20 1.395(7) .
C20 C21 1.373(7) .
C20 H20 0.9400 .
C21 C22 1.388(6) .
C21 H21 0.9400 .
C22 C23 1.388(7) .
C22 C26 1.496(6) .
C23 C24 1.367(7) .
C23 H23 0.9400 .
C24 H24 0.9400 .
N2 C28 1.098(10) .
C27 C28 1.502(10) .
C27 H27A 0.97000 .
C27 H27B 0.97000 .
C27 H27C 0.97000 .
