#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:07:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180491 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216002.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_7216002
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         '2(C32 H27 Cl N2 O4 Zn), C2 H3 N'
_chemical_formula_sum            'C66 H57 Cl2 N5 O8 Zn2'
_chemical_formula_weight         1249.85
_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                81.18(3)
_cell_angle_beta                 75.18(3)
_cell_angle_gamma                81.78(3)
_cell_formula_units_Z            1
_cell_length_a                   9.907(2)
_cell_length_b                   10.421(2)
_cell_length_c                   16.142(3)
_cell_measurement_temperature    223(2)
_cell_volume                     1582.6(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 0.996
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11088
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_correction_T_min  0.7150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0513
_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)+(0.0809P)²+0.3975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                4483
_reflns_number_total             5580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00696h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7216001--7216005.cif.'
_cod_database_code               7216002
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 0.34927(3) 0.88090(3) 0.53832(2) 0.02934(15) Uani 1 1 d .
N1 N 0.4495(3) 0.7882(3) 0.42479(18) 0.0346(7) Uani 1 1 d .
N2 N 1.2674(3) -0.0271(3) -0.34613(18) 0.0408(7) Uani 1 1 d .
O1 O 0.5067(2) 0.7822(2) 0.59213(15) 0.0375(6) Uani 1 1 d .
O2 O 0.6411(3) 0.9396(2) 0.53422(17) 0.0471(7) Uani 1 1 d .
O3 O 1.2299(2) 0.6870(3) 0.59553(18) 0.0571(8) Uani 1 1 d .
O4 O 1.1490(2) 0.8668(3) 0.52719(18) 0.0510(7) Uani 1 1 d .
C1 C 0.4505(4) 0.8430(4) 0.3439(2) 0.0459(9) Uani 1 1 d .
H1 H 0.4107 0.9300 0.3354 0.055 Uiso 1 1 calc R
C2 C 0.5068(5) 0.7781(4) 0.2732(3) 0.0534(11) Uani 1 1 d .
H2 H 0.5043 0.8206 0.2178 0.064 Uiso 1 1 calc R
C3 C 0.5673(4) 0.6499(4) 0.2829(2) 0.0444(9) Uani 1 1 d .
C4 C 0.5683(4) 0.5941(3) 0.3668(2) 0.0431(9) Uani 1 1 d .
H4 H 0.6104 0.5083 0.3771 0.052 Uiso 1 1 calc R
C5 C 0.5080(4) 0.6645(3) 0.4339(2) 0.0403(8) Uani 1 1 d .
H5 H 0.5075 0.6237 0.4901 0.048 Uiso 1 1 calc R
C6 C 0.6292(5) 0.5799(4) 0.2085(2) 0.0552(11) Uani 1 1 d .
H6 H 0.6213 0.6240 0.1543 0.066 Uiso 1 1 calc R
C7 C 0.6945(5) 0.4620(4) 0.2096(3) 0.0663(13) Uani 1 1 d .
H7 H 0.6977 0.4155 0.2639 0.080 Uiso 1 1 calc R
C8 C 0.7646(6) 0.3944(4) 0.1320(3) 0.0633(13) Uani 1 1 d .
C9 C 0.6869(6) 0.3578(5) 0.0802(3) 0.0708(14) Uani 1 1 d .
C10 C 0.7580(6) 0.3015(5) 0.0055(3) 0.0721(14) Uani 1 1 d .
C11 C 0.9052(6) 0.2828(4) -0.0158(3) 0.0668(14) Uani 1 1 d .
C12 C 0.9826(6) 0.3155(4) 0.0375(3) 0.0680(14) Uani 1 1 d .
C13 C 0.9110(6) 0.3702(4) 0.1128(3) 0.0666(14) Uani 1 1 d .
C14 C 0.9786(6) 0.2282(5) -0.0976(3) 0.0761(16) Uani 1 1 d .
H14 H 0.9545 0.2727 -0.1479 0.091 Uiso 1 1 calc R
C15 C 1.0719(5) 0.1265(5) -0.1084(3) 0.0683(14) Uani 1 1 d .
H15 H 1.0970 0.0810 -0.0586 0.082 Uiso 1 1 calc R
C16 C 1.1416(5) 0.0763(4) -0.1906(3) 0.0552(11) Uani 1 1 d .
C17 C 1.1393(5) 0.1482(5) -0.2699(3) 0.0693(14) Uani 1 1 d .
H17 H 1.0965 0.2347 -0.2727 0.083 Uiso 1 1 calc R
C18 C 1.1997(5) 0.0929(4) -0.3445(3) 0.0644(13) Uani 1 1 d .
H18 H 1.1931 0.1425 -0.3974 0.077 Uiso 1 1 calc R
C19 C 1.2780(4) -0.0911(4) -0.2695(3) 0.0575(12) Uani 1 1 d .
H19 H 1.3300 -0.1739 -0.2684 0.069 Uiso 1 1 calc R
C20 C 1.2182(5) -0.0438(4) -0.1926(3) 0.0627(13) Uani 1 1 d .
H20 H 1.2296 -0.0940 -0.1408 0.075 Uiso 1 1 calc R
C21 C 0.5288(6) 0.3723(6) 0.1070(4) 0.0944(18) Uani 1 1 d .
H21A H 0.4917 0.4353 0.0653 0.142 Uiso 1 1 calc R
H21B H 0.4979 0.4025 0.1635 0.142 Uiso 1 1 calc R
H21C H 0.4950 0.2886 0.1095 0.142 Uiso 1 1 calc R
C22 C 0.6787(7) 0.2595(7) -0.0513(4) 0.108(2) Uani 1 1 d .
H22A H 0.6121 0.2007 -0.0172 0.162 Uiso 1 1 calc R
H22B H 0.7441 0.2150 -0.0965 0.162 Uiso 1 1 calc R
H22C H 0.6287 0.3356 -0.0772 0.162 Uiso 1 1 calc R
C23 C 1.1418(6) 0.2998(6) 0.0150(3) 0.0898(18) Uani 1 1 d .
H23A H 1.1755 0.2226 0.0489 0.135 Uiso 1 1 calc R
H23B H 1.1752 0.3762 0.0275 0.135 Uiso 1 1 calc R
H23C H 1.1767 0.2907 -0.0459 0.135 Uiso 1 1 calc R
C24 C 0.9921(6) 0.4072(6) 0.1722(3) 0.0911(18) Uani 1 1 d .
H24A H 0.9311 0.4108 0.2296 0.137 Uiso 1 1 calc R
H24B H 1.0248 0.4921 0.1500 0.137 Uiso 1 1 calc R
H24C H 1.0720 0.3424 0.1750 0.137 Uiso 1 1 calc R
C25 C 0.7496(3) 0.7373(3) 0.5848(2) 0.0314(7) Uani 1 1 d .
C26 C 0.7369(3) 0.6073(3) 0.6151(3) 0.0440(9) Uani 1 1 d .
H26 H 0.6490 0.5752 0.6278 0.053 Uiso 1 1 calc R
C27 C 0.8549(4) 0.5247(4) 0.6266(3) 0.0530(11) Uani 1 1 d .
C28 C 0.9842(4) 0.5690(4) 0.6090(3) 0.0478(10) Uani 1 1 d .
H28 H 1.0634 0.5114 0.6166 0.057 Uiso 1 1 calc R
C29 C 0.9965(3) 0.7011(3) 0.5797(2) 0.0370(8) Uani 1 1 d .
C30 C 0.8798(3) 0.7828(3) 0.5657(2) 0.0331(7) Uani 1 1 d .
H30 H 0.8890 0.8706 0.5428 0.040 Uiso 1 1 calc R
C31 C 0.6231(3) 0.8272(3) 0.5690(2) 0.0302(7) Uani 1 1 d .
C32 C 1.1353(3) 0.7523(4) 0.5663(2) 0.0420(9) Uani 1 1 d .
Cl1 Cl 0.83818(13) 0.35964(12) 0.66104(13) 0.1058(6) Uani 1 1 d .
C33 C 0.1378(13) 1.0202(16) 0.2712(12) 0.132(6) Uani 0.50 1 d P
H33A H 0.0976 0.9531 0.2527 0.198 Uiso 0.50 1 calc PR
H33B H 0.0697 1.0967 0.2787 0.198 Uiso 0.50 1 calc PR
H33C H 0.1627 0.9875 0.3255 0.198 Uiso 0.50 1 calc PR
C34 C 0.2454(19) 1.0501(16) 0.2153(14) 0.119(6) Uani 0.50 1 d P
N3 N 0.344(2) 1.0686(18) 0.1693(14) 0.196(9) Uani 0.50 1 d P
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'
Cl Cl 0.1484 0.1585 '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
O2 Zn1 O1 124.85(10) 2_676 .
O2 Zn1 O4 93.00(11) 2_676 1_455
O1 Zn1 O4 142.15(10) . 1_455
O2 Zn1 N2 90.28(11) 2_676 1_466
O1 Zn1 N2 88.70(10) . 1_466
O4 Zn1 N2 91.28(11) 1_455 1_466
O2 Zn1 N1 90.11(11) 2_676 .
O1 Zn1 N1 86.89(10) . .
O4 Zn1 N1 93.79(11) 1_455 .
N2 Zn1 N1 174.89(10) 1_466 .
O2 Zn1 O3 150.14(10) 2_676 1_455
O1 Zn1 O3 84.81(9) . 1_455
O4 Zn1 O3 57.44(10) 1_455 1_455
N2 Zn1 O3 94.19(11) 1_466 1_455
N1 Zn1 O3 88.00(10) . 1_455
O2 Zn1 C32 122.10(12) 2_676 1_455
O1 Zn1 C32 113.01(11) . 1_455
O4 Zn1 C32 29.18(11) 1_455 1_455
N2 Zn1 C32 92.90(12) 1_466 1_455
N1 Zn1 C32 91.21(11) . 1_455
O3 Zn1 C32 28.25(10) 1_455 1_455
C5 N1 C1 116.5(3) . .
C5 N1 Zn1 119.0(2) . .
C1 N1 Zn1 124.4(2) . .
C18 N2 C19 115.5(3) . .
C18 N2 Zn1 123.8(3) . 1_644
C19 N2 Zn1 120.6(2) . 1_644
C31 O1 Zn1 116.7(2) . .
C31 O2 Zn1 169.6(3) . 2_676
C32 O3 Zn1 82.6(2) . 1_655
C32 O4 Zn1 98.3(2) . 1_655
N1 C1 C2 123.0(3) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 120.4(4) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 116.4(3) . .
C2 C3 C6 121.2(3) . .
C4 C3 C6 122.4(3) . .
C5 C4 C3 119.6(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 124.1(3) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
C7 C6 C3 126.4(4) . .
C7 C6 H6 116.8 . .
C3 C6 H6 116.8 . .
C6 C7 C8 125.7(4) . .
C6 C7 H7 117.2 . .
C8 C7 H7 117.2 . .
C9 C8 C13 121.2(4) . .
C9 C8 C7 121.3(4) . .
C13 C8 C7 117.6(5) . .
C8 C9 C10 119.0(5) . .
C8 C9 C21 120.3(4) . .
C10 C9 C21 120.6(5) . .
C9 C10 C11 119.6(5) . .
C9 C10 C22 120.8(5) . .
C11 C10 C22 119.5(4) . .
C12 C11 C10 121.2(4) . .
C12 C11 C14 120.1(5) . .
C10 C11 C14 118.6(5) . .
C11 C12 C13 118.9(5) . .
C11 C12 C23 122.4(4) . .
C13 C12 C23 118.6(5) . .
C8 C13 C12 119.9(5) . .
C8 C13 C24 119.8(4) . .
C12 C13 C24 120.3(5) . .
C15 C14 C11 128.3(4) . .
C15 C14 H14 115.8 . .
C11 C14 H14 115.8 . .
C14 C15 C16 126.3(4) . .
C14 C15 H15 116.8 . .
C16 C15 H15 116.8 . .
C20 C16 C17 116.2(4) . .
C20 C16 C15 121.0(4) . .
C17 C16 C15 122.7(4) . .
C18 C17 C16 119.9(4) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
N2 C18 C17 123.7(4) . .
N2 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
N2 C19 C20 124.1(4) . .
N2 C19 H19 117.9 . .
C20 C19 H19 117.9 . .
C19 C20 C16 120.3(4) . .
C19 C20 H20 119.9 . .
C16 C20 H20 119.9 . .
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 119.7(3) . .
C26 C25 C31 119.8(3) . .
C30 C25 C31 120.4(3) . .
C25 C26 C27 119.3(3) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C28 C27 C26 121.6(3) . .
C28 C27 Cl1 119.7(3) . .
C26 C27 Cl1 118.7(3) . .
C27 C28 C29 119.0(3) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C30 C29 C28 119.5(3) . .
C30 C29 C32 121.1(3) . .
C28 C29 C32 119.4(3) . .
C29 C30 C25 120.9(3) . .
C29 C30 H30 119.6 . .
C25 C30 H30 119.6 . .
O2 C31 O1 124.6(3) . .
O2 C31 C25 117.9(3) . .
O1 C31 C25 117.4(3) . .
O3 C32 O4 121.7(3) . .
O3 C32 C29 120.6(4) . .
O4 C32 C29 117.7(3) . .
O3 C32 Zn1 69.1(2) . 1_655
O4 C32 Zn1 52.55(17) . 1_655
C29 C32 Zn1 169.7(3) . 1_655
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N3 C34 C33 174.9(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.049(2) 2_676
Zn1 O1 2.050(2) .
Zn1 O4 2.065(2) 1_455
Zn1 N2 2.146(3) 1_466
Zn1 N1 2.148(3) .
Zn1 O3 2.426(3) 1_455
Zn1 C32 2.575(4) 1_455
N1 C5 1.338(4) .
N1 C1 1.341(4) .
N2 C18 1.333(5) .
N2 C19 1.333(5) .
N2 Zn1 2.146(3) 1_644
O1 C31 1.253(4) .
O2 C31 1.236(4) .
O2 Zn1 2.049(2) 2_676
O3 C32 1.229(4) .
O3 Zn1 2.426(3) 1_655
O4 C32 1.269(5) .
O4 Zn1 2.065(2) 1_655
C1 C2 1.369(5) .
C1 H1 0.9400 .
C2 C3 1.387(5) .
C2 H2 0.9400 .
C3 C4 1.392(5) .
C3 C6 1.453(5) .
C4 C5 1.363(5) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.304(5) .
C6 H6 0.9400 .
C7 C8 1.494(6) .
C7 H7 0.9400 .
C8 C9 1.396(8) .
C8 C13 1.398(7) .
C9 C10 1.399(6) .
C9 C21 1.506(8) .
C10 C11 1.402(7) .
C10 C22 1.497(8) .
C11 C12 1.396(7) .
C11 C14 1.489(6) .
C12 C13 1.399(6) .
C12 C23 1.516(7) .
C13 C24 1.520(8) .
C14 C15 1.305(6) .
C14 H14 0.9400 .
C15 C16 1.468(5) .
C15 H15 0.9400 .
C16 C20 1.368(5) .
C16 C17 1.384(6) .
C17 C18 1.373(6) .
C17 H17 0.9400 .
C18 H18 0.9400 .
C19 C20 1.365(6) .
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 1.380(5) .
C25 C30 1.382(4) .
C25 C31 1.507(4) .
C26 C27 1.384(5) .
C26 H26 0.9400 .
C27 C28 1.370(5) .
C27 Cl1 1.743(4) .
C28 C29 1.398(5) .
C28 H28 0.9400 .
C29 C30 1.380(4) .
C29 C32 1.498(5) .
C30 H30 0.9400 .
C32 Zn1 2.575(4) 1_655
C33 C34 1.25(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C34 N3 1.09(2) .
