#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:07:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180491 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216005.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_7216005
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         'C33 H28 N2 O7 Zn2'
_chemical_formula_sum            'C33 H28 N2 O7 Zn2'
_chemical_formula_weight         695.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.621(4)
_cell_length_b                   9.7191(19)
_cell_length_c                   17.267(4)
_cell_measurement_temperature    223(2)
_cell_volume                     3088.5(12)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14288
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.7192
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0792
_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)+(0.1688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                3716
_reflns_number_total             5434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00696h2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7216005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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 0.51601(4) 0.41713(9) 0.15570(4) 0.0512(3) Uani 1 1 d .
Zn2 Zn 0.65928(5) 0.61251(10) 0.17833(4) 0.0562(3) Uani 1 1 d .
N1 N 0.4149(3) 0.4906(6) 0.1504(3) 0.0476(13) Uani 1 1 d .
N2 N -0.2572(3) 1.4765(7) 0.1746(3) 0.0546(14) Uani 1 1 d .
O1 O 0.5538(3) 0.4263(5) 0.2711(2) 0.0497(11) Uani 1 1 d .
O2 O 0.6398(3) 0.5893(6) 0.2868(2) 0.0558(12) Uani 1 1 d .
O3 O 0.7251(3) 0.7806(6) 0.5469(3) 0.0681(15) Uani 1 1 d .
O4 O 0.6787(3) 0.6988(5) 0.6494(2) 0.0585(12) Uani 1 1 d .
O5 O 0.5473(2) 0.2673(5) 0.6284(2) 0.0475(10) Uani 1 1 d .
O6 O 0.4913(2) 0.1916(6) 0.5139(2) 0.0542(12) Uani 1 1 d .
O7 O 0.5775(2) 0.5434(6) 0.1121(2) 0.0551(12) Uani 1 1 d .
H7A H 0.5669 0.5891 0.0699 0.083 Uiso 1 1 d R
C1 C 0.3642(4) 0.4867(10) 0.0868(4) 0.065(2) Uani 1 1 d .
H1 H 0.3734 0.4340 0.0438 0.078 Uiso 1 1 calc R
C2 C 0.3002(4) 0.5548(11) 0.0813(4) 0.076(3) Uani 1 1 d .
H2 H 0.2661 0.5472 0.0354 0.091 Uiso 1 1 calc R
C3 C 0.2846(5) 0.6344(11) 0.1416(5) 0.075(2) Uani 1 1 d .
C4 C 0.3388(5) 0.6464(11) 0.2074(5) 0.074(2) Uani 1 1 d .
H4 H 0.3322 0.7057 0.2487 0.089 Uiso 1 1 calc R
C5 C 0.4021(4) 0.5699(9) 0.2110(4) 0.064(2) Uani 1 1 d .
H5 H 0.4368 0.5734 0.2566 0.076 Uiso 1 1 calc R
C6 C 0.2186(5) 0.7197(13) 0.1425(5) 0.094(4) Uani 1 1 d .
H6 H 0.2174 0.7710 0.1884 0.113 Uiso 1 1 calc R
C7 C 0.1634(4) 0.7329(10) 0.0896(5) 0.069(2) Uani 1 1 d .
H7 H 0.1617 0.6803 0.0436 0.083 Uiso 1 1 calc R
C8 C 0.1012(4) 0.8268(9) 0.0962(4) 0.0611(19) Uani 1 1 d .
C9 C 0.1085(4) 0.9701(10) 0.0891(4) 0.0627(19) Uani 1 1 d .
C10 C 0.0517(5) 1.0577(10) 0.0981(5) 0.068(2) Uani 1 1 d .
C11 C -0.0128(4) 1.0015(9) 0.1150(5) 0.064(2) Uani 1 1 d .
C12 C -0.0210(4) 0.8609(10) 0.1233(5) 0.067(2) Uani 1 1 d .
C13 C 0.0354(4) 0.7691(10) 0.1121(5) 0.069(2) Uani 1 1 d .
C14 C -0.0775(5) 1.0902(10) 0.1225(5) 0.071(2) Uani 1 1 d .
H14 H -0.1224 1.0608 0.0951 0.085 Uiso 1 1 calc R
C15 C -0.0781(5) 1.2040(11) 0.1631(5) 0.074(2) Uani 1 1 d .
H15 H -0.0339 1.2320 0.1925 0.089 Uiso 1 1 calc R
C16 C -0.1425(4) 1.2929(10) 0.1668(5) 0.0636(19) Uani 1 1 d .
C17 C -0.2125(5) 1.2650(9) 0.1297(5) 0.068(2) Uani 1 1 d .
H17 H -0.2225 1.1837 0.1006 0.082 Uiso 1 1 calc R
C18 C -0.2673(4) 1.3588(9) 0.1362(4) 0.0602(18) Uani 1 1 d .
H18 H -0.3146 1.3373 0.1117 0.072 Uiso 1 1 calc R
C19 C -0.1892(4) 1.5021(9) 0.2104(5) 0.0622(18) Uani 1 1 d .
H19 H -0.1805 1.5847 0.2386 0.075 Uiso 1 1 calc R
C20 C -0.1325(4) 1.4160(9) 0.2081(5) 0.066(2) Uani 1 1 d .
H20 H -0.0861 1.4394 0.2344 0.080 Uiso 1 1 calc R
C21 C 0.1810(5) 1.0317(12) 0.0703(5) 0.080(3) Uani 1 1 d .
H21A H 0.1726 1.0755 0.0192 0.120 Uiso 1 1 calc R
H21B H 0.2165 0.9588 0.0702 0.120 Uiso 1 1 calc R
H21C H 0.1990 1.0994 0.1098 0.120 Uiso 1 1 calc R
C22 C 0.0606(5) 1.2129(10) 0.0865(5) 0.078(2) Uani 1 1 d .
H22A H 0.0135 1.2536 0.0684 0.117 Uiso 1 1 calc R
H22B H 0.0925 1.2285 0.0479 0.117 Uiso 1 1 calc R
H22C H 0.0814 1.2546 0.1359 0.117 Uiso 1 1 calc R
C23 C -0.0906(5) 0.8004(11) 0.1454(7) 0.088(3) Uani 1 1 d .
H23A H -0.1203 0.8738 0.1617 0.131 Uiso 1 1 calc R
H23B H -0.0785 0.7356 0.1881 0.131 Uiso 1 1 calc R
H23C H -0.1173 0.7533 0.1005 0.131 Uiso 1 1 calc R
C24 C 0.0271(5) 0.6175(11) 0.1158(6) 0.083(3) Uani 1 1 d .
H24A H 0.0704 0.5734 0.1026 0.125 Uiso 1 1 calc R
H24B H -0.0148 0.5890 0.0789 0.125 Uiso 1 1 calc R
H24C H 0.0204 0.5910 0.1684 0.125 Uiso 1 1 calc R
C25 C 0.6026(3) 0.4919(7) 0.3998(3) 0.0392(13) Uani 1 1 d .
C26 C 0.6458(3) 0.5895(6) 0.4470(3) 0.0406(13) Uani 1 1 d .
H26 H 0.6717 0.6575 0.4241 0.049 Uiso 1 1 calc R
C27 C 0.6490(3) 0.5825(6) 0.5287(3) 0.0410(13) Uani 1 1 d .
C28 C 0.6135(3) 0.4810(7) 0.5613(3) 0.0386(13) Uani 1 1 d .
H28 H 0.6169 0.4768 0.6161 0.046 Uiso 1 1 calc R
C29 C 0.5721(3) 0.3825(7) 0.5154(3) 0.0393(13) Uani 1 1 d .
C30 C 0.5664(3) 0.3911(6) 0.4338(3) 0.0382(13) Uani 1 1 d .
H30 H 0.5375 0.3273 0.4021 0.046 Uiso 1 1 calc R
C31 C 0.5984(3) 0.5053(7) 0.3118(3) 0.0418(14) Uani 1 1 d .
C32 C 0.6898(4) 0.6969(7) 0.5768(3) 0.0497(15) Uani 1 1 d .
C33 C 0.5333(3) 0.2732(7) 0.5530(3) 0.0436(14) 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
O7 Zn1 O5 105.9(2) . 4_565
O7 Zn1 N1 111.6(2) . .
O5 Zn1 N1 128.7(2) 4_565 .
O7 Zn1 O1 102.84(19) . .
O5 Zn1 O1 101.93(18) 4_565 .
N1 Zn1 O1 102.36(19) . .
O7 Zn2 O4 110.1(2) . 4_575
O7 Zn2 O2 106.7(2) . .
O4 Zn2 O2 114.8(2) 4_575 .
O7 Zn2 N2 107.3(2) . 1_645
O4 Zn2 N2 115.3(2) 4_575 1_645
O2 Zn2 N2 101.9(2) . 1_645
C1 N1 C5 117.8(6) . .
C1 N1 Zn1 124.7(5) . .
C5 N1 Zn1 116.4(4) . .
C18 N2 C19 116.2(6) . .
C18 N2 Zn2 121.6(5) . 1_465
C19 N2 Zn2 122.2(6) . 1_465
C31 O1 Zn1 132.8(4) . .
C31 O2 Zn2 128.1(4) . .
C32 O4 Zn2 108.9(4) . 4_576
C33 O5 Zn1 105.1(4) . 4_566
Zn2 O7 Zn1 117.9(2) . .
Zn2 O7 H7A 113.2 . .
Zn1 O7 H7A 126.8 . .
N1 C1 C2 123.3(7) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 120.8(7) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C2 C3 C4 117.1(7) . .
C2 C3 C6 126.7(7) . .
C4 C3 C6 116.0(8) . .
C5 C4 C3 119.5(7) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 121.4(6) . .
N1 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C7 C6 C3 128.9(9) . .
C7 C6 H6 115.6 . .
C3 C6 H6 115.6 . .
C6 C7 C8 123.9(8) . .
C6 C7 H7 118.1 . .
C8 C7 H7 118.1 . .
C9 C8 C13 120.5(7) . .
C9 C8 C7 120.9(7) . .
C13 C8 C7 118.6(8) . .
C10 C9 C8 120.9(8) . .
C10 C9 C21 119.2(8) . .
C8 C9 C21 119.8(7) . .
C9 C10 C11 118.7(9) . .
C9 C10 C22 119.4(8) . .
C11 C10 C22 121.9(8) . .
C12 C11 C10 121.4(7) . .
C12 C11 C14 117.1(8) . .
C10 C11 C14 121.5(8) . .
C11 C12 C13 120.9(7) . .
C11 C12 C23 121.1(8) . .
C13 C12 C23 118.0(9) . .
C12 C13 C8 117.4(9) . .
C12 C13 C24 122.5(8) . .
C8 C13 C24 120.1(8) . .
C15 C14 C11 127.1(9) . .
C15 C14 H14 116.4 . .
C11 C14 H14 116.4 . .
C14 C15 C16 125.9(8) . .
C14 C15 H15 117.0 . .
C16 C15 H15 117.0 . .
C17 C16 C20 116.6(7) . .
C17 C16 C15 124.9(8) . .
C20 C16 C15 118.4(7) . .
C18 C17 C16 119.0(8) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
N2 C18 C17 124.0(7) . .
N2 C18 H18 118.0 . .
C17 C18 H18 118.0 . .
N2 C19 C20 123.8(8) . .
N2 C19 H19 118.1 . .
C20 C19 H19 118.1 . .
C19 C20 C16 120.2(7) . .
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 . .
C30 C25 C26 120.2(5) . .
C30 C25 C31 122.5(5) . .
C26 C25 C31 117.2(6) . .
C27 C26 C25 118.6(6) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C28 C27 C26 120.2(5) . .
C28 C27 C32 122.6(5) . .
C26 C27 C32 117.1(6) . .
C27 C28 C29 121.7(5) . .
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 . .
C28 C29 C30 118.7(6) . .
C28 C29 C33 120.3(5) . .
C30 C29 C33 121.0(5) . .
C25 C30 C29 120.5(5) . .
C25 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
O2 C31 O1 126.6(5) . .
O2 C31 C25 117.6(5) . .
O1 C31 C25 115.8(6) . .
O3 C32 O4 125.3(6) . .
O3 C32 C27 121.1(5) . .
O4 C32 C27 113.5(6) . .
O6 C33 O5 122.4(6) . .
O6 C33 C29 121.8(5) . .
O5 C33 C29 115.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.910(5) .
Zn1 O5 1.965(5) 4_565
Zn1 N1 2.003(5) .
Zn1 O1 2.011(4) .
Zn2 O7 1.884(4) .
Zn2 O4 1.949(5) 4_575
Zn2 O2 1.975(4) .
Zn2 N2 2.049(6) 1_645
N1 C1 1.335(8) .
N1 C5 1.351(9) .
N2 C18 1.322(10) .
N2 C19 1.346(10) .
N2 Zn2 2.049(6) 1_465
O1 C31 1.264(8) .
O2 C31 1.244(8) .
O3 C32 1.210(9) .
O4 C32 1.300(8) .
O4 Zn2 1.949(5) 4_576
O5 C33 1.289(7) .
O5 Zn1 1.965(5) 4_566
O6 C33 1.239(7) .
O7 H7A 0.8499 .
C1 C2 1.354(11) .
C1 H1 0.9400 .
C2 C3 1.362(12) .
C2 H2 0.9400 .
C3 C4 1.405(11) .
C3 C6 1.485(12) .
C4 C5 1.386(11) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.274(11) .
C6 H6 0.9400 .
C7 C8 1.492(11) .
C7 H7 0.9400 .
C8 C9 1.406(13) .
C8 C13 1.413(12) .
C9 C10 1.385(12) .
C9 C21 1.555(12) .
C10 C11 1.390(12) .
C10 C22 1.534(13) .
C11 C12 1.385(13) .
C11 C14 1.503(11) .
C12 C13 1.412(12) .
C12 C23 1.525(12) .
C13 C24 1.484(13) .
C14 C15 1.310(13) .
C14 H14 0.9400 .
C15 C16 1.487(12) .
C15 H15 0.9400 .
C16 C17 1.388(12) .
C16 C20 1.390(12) .
C17 C18 1.386(11) .
C17 H17 0.9400 .
C18 H18 0.9400 .
C19 C20 1.353(12) .
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 C30 1.371(9) .
C25 C26 1.419(8) .
C25 C31 1.514(7) .
C26 C27 1.404(8) .
C26 H26 0.9400 .
C27 C28 1.355(9) .
C27 C32 1.520(8) .
C28 C29 1.398(8) .
C28 H28 0.9400 .
C29 C30 1.399(7) .
C29 C33 1.489(9) .
C30 H30 0.9400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O6 0.85 1.94 2.756(6) 159.3 2_655
