#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:07:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180491 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216001.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_7216001
loop_
_publ_author_name
'Ge, Yu'
'Li, Ni-Ya'
'Ji, Xue-Ying'
'Wang, Jun-Feng'
'Liu, Dong'
'Tang, Xiao-Yan'
_publ_section_title
;
 Assembly of a series of zinc coordination polymers based on
 1,4-bis[2-(4-pyridyl)ethenyl]-2,3,5,6-tetramethylbenzene and
 1,3-benzenedicarboxylate derivatives
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6621
_journal_paper_doi               10.1039/c4ce00696h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H28 N2 O4 Zn'
_chemical_formula_sum            'C32 H28 N2 O4 Zn'
_chemical_formula_weight         569.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.47(3)
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                103.94(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4258(19)
_cell_length_b                   10.052(2)
_cell_length_c                   15.309(3)
_cell_measurement_temperature    223(2)
_cell_volume                     1328.4(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11832
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.7943
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0395
_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)+(0.0634P)²+1.1526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                4253
_reflns_number_total             4688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00696h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216001--7216005.cif.
;
_cod_database_code               7216001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.65508(4) 0.87812(3) 0.54165(2) 0.03102(13) Uani 1 1 d .
N1 N 0.6967(2) 0.8552(2) 0.40875(15) 0.0264(4) Uani 1 1 d .
N2 N 1.5749(3) 0.8713(2) -0.33713(16) 0.0304(5) Uani 1 1 d .
O1 O 0.6485(2) 0.66472(19) 0.53526(13) 0.0305(4) Uani 1 1 d .
O2 O 0.8778(2) 0.81494(18) 0.59967(14) 0.0358(4) Uani 1 1 d .
O3 O 0.5718(2) 0.16150(19) 0.53677(15) 0.0358(5) Uani 1 1 d .
O4 O 0.7736(2) 0.08182(17) 0.57857(13) 0.0288(4) Uani 1 1 d .
C1 C 0.6145(3) 0.7372(3) 0.34520(19) 0.0322(6) Uani 1 1 d .
H1 H 0.5325 0.6762 0.3573 0.039 Uiso 1 1 calc R
C2 C 0.6444(3) 0.7014(3) 0.26349(19) 0.0344(6) Uani 1 1 d .
H2 H 0.5827 0.6184 0.2209 0.041 Uiso 1 1 calc R
C3 C 0.7661(3) 0.7883(3) 0.24418(19) 0.0337(6) Uani 1 1 d .
C4 C 0.8485(3) 0.9129(3) 0.30848(19) 0.0318(6) Uani 1 1 d .
H4 H 0.9290 0.9770 0.2971 0.038 Uiso 1 1 calc R
C5 C 0.8110(3) 0.9417(3) 0.38927(18) 0.0293(5) Uani 1 1 d .
H5 H 0.8684 1.0255 0.4322 0.035 Uiso 1 1 calc R
C6 C 0.8066(4) 0.7462(4) 0.1606(2) 0.0412(7) Uani 1 1 d .
H6 H 0.7272 0.6917 0.1077 0.049 Uiso 1 1 calc R
C7 C 0.9468(4) 0.7803(3) 0.1556(2) 0.0409(7) Uani 1 1 d .
H7 H 1.0234 0.8316 0.2106 0.049 Uiso 1 1 calc R
C8 C 1.0016(3) 0.7489(3) 0.0745(2) 0.0384(7) Uani 1 1 d .
C9 C 1.1236(3) 0.6896(3) 0.08621(19) 0.0383(7) Uani 1 1 d .
C10 C 1.1962(3) 0.6804(3) 0.0177(2) 0.0390(7) Uani 1 1 d .
C11 C 1.1434(3) 0.7308(3) -0.06290(19) 0.0388(7) Uani 1 1 d .
C12 C 1.0122(4) 0.7763(3) -0.0786(2) 0.0402(7) Uani 1 1 d .
C13 C 0.9407(4) 0.7878(4) -0.0098(2) 0.0412(7) Uani 1 1 d .
C14 C 1.2302(4) 0.7346(4) -0.1314(2) 0.0445(8) Uani 1 1 d .
H14 H 1.2054 0.6531 -0.1768 0.053 Uiso 1 1 calc R
C15 C 1.3386(4) 0.8435(3) -0.1332(2) 0.0430(7) Uani 1 1 d .
H15 H 1.3636 0.9239 -0.0868 0.052 Uiso 1 1 calc R
C16 C 1.4246(3) 0.8518(3) -0.2006(2) 0.0348(6) Uani 1 1 d .
C17 C 1.4295(4) 0.7336(3) -0.2566(2) 0.0392(7) Uani 1 1 d .
H17 H 1.3825 0.6440 -0.2491 0.047 Uiso 1 1 calc R
C18 C 1.5033(3) 0.7476(3) -0.3232(2) 0.0376(6) Uani 1 1 d .
H18 H 1.5031 0.6657 -0.3608 0.045 Uiso 1 1 calc R
C19 C 1.5758(4) 0.9846(3) -0.2813(2) 0.0456(8) Uani 1 1 d .
H19 H 1.6275 1.0728 -0.2886 0.055 Uiso 1 1 calc R
C20 C 1.5044(4) 0.9797(3) -0.2127(2) 0.0493(8) Uani 1 1 d .
H20 H 1.5103 1.0632 -0.1744 0.059 Uiso 1 1 calc R
C21 C 1.1759(4) 0.6320(4) 0.1721(2) 0.0476(8) Uani 1 1 d .
H21A H 1.1181 0.6503 0.2138 0.071 Uiso 1 1 calc R
H21B H 1.2845 0.6772 0.2028 0.071 Uiso 1 1 calc R
H21C H 1.1586 0.5318 0.1545 0.071 Uiso 1 1 calc R
C22 C 1.3284(4) 0.6192(4) 0.0303(2) 0.0551(9) Uani 1 1 d .
H22A H 1.4163 0.6812 0.0794 0.083 Uiso 1 1 calc R
H22B H 1.3545 0.6083 -0.0269 0.083 Uiso 1 1 calc R
H22C H 1.3000 0.5284 0.0464 0.083 Uiso 1 1 calc R
C23 C 0.9465(4) 0.8160(4) -0.1703(2) 0.0556(9) Uani 1 1 d .
H23A H 0.8368 0.7703 -0.1941 0.083 Uiso 1 1 calc R
H23B H 0.9958 0.7861 -0.2144 0.083 Uiso 1 1 calc R
H23C H 0.9650 0.9167 -0.1608 0.083 Uiso 1 1 calc R
C24 C 0.8056(4) 0.8473(5) -0.0260(3) 0.0569(9) Uani 1 1 d .
H24A H 0.8253 0.9263 -0.0557 0.085 Uiso 1 1 calc R
H24B H 0.7908 0.8780 0.0329 0.085 Uiso 1 1 calc R
H24C H 0.7139 0.7758 -0.0654 0.085 Uiso 1 1 calc R
C25 C 0.8573(3) 0.5714(2) 0.58668(16) 0.0232(5) Uani 1 1 d .
C26 C 1.0147(3) 0.5926(3) 0.61274(19) 0.0294(5) Uani 1 1 d .
H26 H 1.0815 0.6838 0.6260 0.035 Uiso 1 1 calc R
C27 C 1.0739(3) 0.4786(3) 0.6192(2) 0.0315(6) Uani 1 1 d .
H27 H 1.1806 0.4928 0.6353 0.038 Uiso 1 1 calc R
C28 C 0.9762(3) 0.3447(3) 0.60204(18) 0.0278(5) Uani 1 1 d .
H28 H 1.0167 0.2681 0.6064 0.033 Uiso 1 1 calc R
C29 C 0.8178(3) 0.3230(2) 0.57826(16) 0.0216(5) Uani 1 1 d .
C30 C 0.7587(3) 0.4368(2) 0.56893(16) 0.0213(5) Uani 1 1 d .
H30 H 0.6519 0.4224 0.5506 0.026 Uiso 1 1 calc R
C31 C 0.7919(3) 0.6920(3) 0.57369(17) 0.0266(5) Uani 1 1 d .
C32 C 0.7118(3) 0.1782(2) 0.56181(16) 0.0218(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
O4 Zn1 O3 114.16(8) 1_565 2_666
O4 Zn1 O1 150.12(8) 1_565 .
O3 Zn1 O1 95.52(8) 2_666 .
O4 Zn1 N1 92.82(9) 1_565 .
O3 Zn1 N1 84.27(9) 2_666 .
O1 Zn1 N1 86.57(8) . .
O4 Zn1 N2 96.14(9) 1_565 1_456
O3 Zn1 N2 87.44(9) 2_666 1_456
O1 Zn1 N2 88.16(8) . 1_456
N1 Zn1 N2 169.70(9) . 1_456
O4 Zn1 O2 91.01(8) 1_565 .
O3 Zn1 O2 153.75(7) 2_666 .
O1 Zn1 O2 59.11(7) . .
N1 Zn1 O2 87.33(8) . .
N2 Zn1 O2 97.54(8) 1_456 .
O4 Zn1 C31 120.31(9) 1_565 .
O3 Zn1 C31 125.04(9) 2_666 .
O1 Zn1 C31 29.81(8) . .
N1 Zn1 C31 86.36(8) . .
N2 Zn1 C31 93.44(8) 1_456 .
O2 Zn1 C31 29.30(8) . .
C5 N1 C1 117.3(2) . .
C5 N1 Zn1 124.42(18) . .
C1 N1 Zn1 117.77(17) . .
C19 N2 C18 116.5(2) . .
C19 N2 Zn1 123.69(19) . 1_654
C18 N2 Zn1 119.29(19) . 1_654
C31 O1 Zn1 93.95(15) . .
C31 O2 Zn1 85.13(16) . .
C32 O3 Zn1 163.83(19) . 2_666
C32 O4 Zn1 122.77(17) . 1_545
N1 C1 C2 123.3(3) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.8(3) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 117.1(2) . .
C2 C3 C6 120.3(3) . .
C4 C3 C6 122.6(3) . .
C5 C4 C3 119.6(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 122.9(3) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C3 123.8(3) . .
C7 C6 H6 118.1 . .
C3 C6 H6 118.1 . .
C6 C7 C8 128.9(3) . .
C6 C7 H7 115.5 . .
C8 C7 H7 115.5 . .
C9 C8 C13 120.5(3) . .
C9 C8 C7 118.2(3) . .
C13 C8 C7 121.1(3) . .
C10 C9 C8 120.2(3) . .
C10 C9 C21 119.5(3) . .
C8 C9 C21 120.3(3) . .
C9 C10 C11 118.8(3) . .
C9 C10 C22 120.6(3) . .
C11 C10 C22 120.6(3) . .
C12 C11 C10 120.8(3) . .
C12 C11 C14 120.3(3) . .
C10 C11 C14 119.0(3) . .
C11 C12 C13 120.3(3) . .
C11 C12 C23 120.4(3) . .
C13 C12 C23 119.4(3) . .
C12 C13 C8 118.8(3) . .
C12 C13 C24 119.2(3) . .
C8 C13 C24 121.9(3) . .
C15 C14 C11 124.9(3) . .
C15 C14 H14 117.5 . .
C11 C14 H14 117.5 . .
C14 C15 C16 126.4(3) . .
C14 C15 H15 116.8 . .
C16 C15 H15 116.8 . .
C20 C16 C17 116.1(3) . .
C20 C16 C15 121.4(3) . .
C17 C16 C15 122.5(3) . .
C18 C17 C16 120.2(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
N2 C18 C17 123.5(3) . .
N2 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
N2 C19 C20 123.6(3) . .
N2 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C16 C20 C19 120.0(3) . .
C16 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C9 C21 H21A 109.5 . .
C9 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C9 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C10 C22 H22A 109.5 . .
C10 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C10 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C12 C23 H23A 109.5 . .
C12 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C12 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C13 C24 H24A 109.5 . .
C13 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C13 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C30 120.0(2) . .
C26 C25 C31 120.4(2) . .
C30 C25 C31 119.6(2) . .
C25 C26 C27 119.9(2) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.3(2) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.1(2) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C30 119.4(2) . .
C28 C29 C32 120.3(2) . .
C30 C29 C32 120.3(2) . .
C25 C30 C29 120.2(2) . .
C25 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
O2 C31 O1 121.8(2) . .
O2 C31 C25 120.3(2) . .
O1 C31 C25 117.9(2) . .
O2 C31 Zn1 65.57(14) . .
O1 C31 Zn1 56.23(12) . .
C25 C31 Zn1 174.1(2) . .
O3 C32 O4 124.4(2) . .
O3 C32 C29 118.7(2) . .
O4 C32 C29 116.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.0059(19) 1_565
Zn1 O3 2.070(2) 2_666
Zn1 O1 2.1197(18) .
Zn1 N1 2.166(2) .
Zn1 N2 2.184(2) 1_456
Zn1 O2 2.324(2) .
Zn1 C31 2.544(3) .
N1 C5 1.338(3) .
N1 C1 1.347(4) .
N2 C19 1.329(4) .
N2 C18 1.337(4) .
N2 Zn1 2.184(2) 1_654
O1 C31 1.268(3) .
O2 C31 1.249(3) .
O3 C32 1.235(3) .
O3 Zn1 2.070(2) 2_666
O4 C32 1.266(3) .
O4 Zn1 2.0059(19) 1_545
C1 C2 1.375(4) .
C1 H1 0.9400 .
C2 C3 1.389(4) .
C2 H2 0.9400 .
C3 C4 1.395(4) .
C3 C6 1.468(4) .
C4 C5 1.387(4) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.309(4) .
C6 H6 0.9400 .
C7 C8 1.490(4) .
C7 H7 0.9400 .
C8 C9 1.400(4) .
C8 C13 1.413(4) .
C9 C10 1.400(4) .
C9 C21 1.516(4) .
C10 C11 1.410(4) .
C10 C22 1.497(4) .
C11 C12 1.393(4) .
C11 C14 1.490(4) .
C12 C13 1.400(4) .
C12 C23 1.522(4) .
C13 C24 1.510(5) .
C14 C15 1.314(5) .
C14 H14 0.9400 .
C15 C16 1.470(4) .
C15 H15 0.9400 .
C16 C20 1.386(4) .
C16 C17 1.389(4) .
C17 C18 1.382(4) .
C17 H17 0.9400 .
C18 H18 0.9400 .
C19 C20 1.388(4) .
C19 H19 0.9400 .
C20 H20 0.9400 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 H23C 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C25 C26 1.385(4) .
C25 C30 1.390(4) .
C25 C31 1.499(3) .
C26 C27 1.394(4) .
C26 H26 0.9400 .
C27 C28 1.383(4) .
C27 H27 0.9400 .
C28 C29 1.394(4) .
C28 H28 0.9400 .
C29 C30 1.396(3) .
C29 C32 1.500(3) .
C30 H30 0.9400 .
